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quantum-espresso/Modules/io_base.f90

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O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
MODULE io_base
!=----------------------------------------------------------------------------=!
! Written by Carlo Cavazzoni - December 2002
! This module contains low level subroutine to write data to the restart file.
! The layout of the restart file is as follow:
!
! -----------------------------------------------------------------------------!
! Data Sections ! Write Subroutine Read Subroutine !
! -----------------------------------------------------------------------------!
! HEADER ! write_restart_header read_restart_header !
! XDIM ! write_restart_xdim read_restart_xdim !
! CELL ! write_restart_cell read_restart_cell !
! IONS ! write_restart_ions read_restart_ions !
Quantities of a LDA+U calculation are again written on file ".save", similarly to what was previously done by the "saveall" routine but according to the new format. Two subroutines have been added to "io_base" (write_restart_ldaU and read_restart_ldaU) which are called by "restart". git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@939 c92efa57-630b-4861-b058-cf58834340f0
2004-06-02 18:29:02 +08:00
! LDA+U ! write_restart_ldaU read_restart_ldaU
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
! SYMMETRIES ! write_restart_symmetry read_restart_symmetry !
! do i = 1, ntyp ! !
! PSEUDOPOTENTIALS( i ) ! write_restart_pseudo read_restart_pseudo !
! end do ! !
! do j = 1, nspin ! !
! do i = 1, nk ! !
! OCCUPATIONS( i, j ) ! write_restart_electrons read_restart_electrons !
! end do ! !
! end do ! !
! G-VECTORS ! write_restart_gvec read_restart_gvec !
! do i = 1, nk ! !
! (G+k)-VECTORS( i ) ! write_restart_gkvec read_restart_gkvec !
! end do ! !
new fix for variable tetra git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1033 c92efa57-630b-4861-b058-cf58834340f0
2004-07-01 23:16:00 +08:00
! TETRAHEDRA ! write_restart_tetra read_restart_tetra !
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
! DENSITY_AND_POTENTIAL ! write_restart_charge read_restart_charge !
! do i = 1, nk ! !
! WAVEFUNCTIONS( i ) ! write_restart_wfc read_restart_wfc !
! end do ! !
! -----------------------------------------------------------------------------!
!
! All Data Sections are independent from each other, arrays are always stored
! togeter with their dimensions. Write and Read dummy subroutines should be
! used to skip Data Sections both writing and reading. The dummy subroutines
! have the same name as the effective subroutines (overloading), and are
! accessed through f90 interfaces.
!
! The following arguments are common to all subroutines:
! - iuni - integer - the I/O fortran unit associated with the restart file
! - twrite - logical - true, write effective data; false, write dummy data
!
! All Data Sections have a well defined number of records, and the first
Spelling : "Informations" => "Information" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@237 c92efa57-630b-4861-b058-cf58834340f0
2003-06-14 00:55:38 +08:00
! record always contains the following _NON_ _DUMMY_ information:
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
! "twrite" "file_version"
!
!
Unit stdout (set in io_global.f90) is used to write on standard output instead of 6 or *. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@364 c92efa57-630b-4861-b058-cf58834340f0
2003-11-04 18:26:03 +08:00
USE io_global, ONLY : stdout
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
USE kinds
Extensive module cleanup: DP moved from wrong place (parameters) to the correct place (kinds); module "varie" replaced by "control_flags" (not yet in pwcom, though) - many many files changed. 64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 c92efa57-630b-4861-b058-cf58834340f0
2004-01-23 23:08:03 +08:00
USE parameters, ONLY: nsx
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IMPLICIT NONE
SAVE
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
INTEGER, PARAMETER :: file_version = 202
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: restart_module_verbosity = 0
INTERFACE write_restart_header
MODULE PROCEDURE write_restart_header1, write_restart_header2
END INTERFACE
INTERFACE read_restart_header
MODULE PROCEDURE read_restart_header1, read_restart_header2
END INTERFACE
INTERFACE write_restart_ions
MODULE PROCEDURE write_restart_ions1, write_restart_ions2
END INTERFACE
INTERFACE read_restart_ions
MODULE PROCEDURE read_restart_ions1, read_restart_ions2
END INTERFACE
INTERFACE write_restart_cell
MODULE PROCEDURE write_restart_cell1, write_restart_cell2
END INTERFACE
INTERFACE read_restart_cell
MODULE PROCEDURE read_restart_cell1, read_restart_cell2
END INTERFACE
INTERFACE write_restart_electrons
MODULE PROCEDURE write_restart_electrons1, write_restart_electrons2
END INTERFACE
INTERFACE read_restart_electrons
MODULE PROCEDURE read_restart_electrons1, read_restart_electrons2
END INTERFACE
Quantities of a LDA+U calculation are again written on file ".save", similarly to what was previously done by the "saveall" routine but according to the new format. Two subroutines have been added to "io_base" (write_restart_ldaU and read_restart_ldaU) which are called by "restart". git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@939 c92efa57-630b-4861-b058-cf58834340f0
2004-06-02 18:29:02 +08:00
INTERFACE write_restart_ldaU
MODULE PROCEDURE write_restart_ldaU1, write_restart_ldaU2
END INTERFACE
INTERFACE read_restart_ldaU
MODULE PROCEDURE read_restart_ldaU1, read_restart_ldaU2
END INTERFACE
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTERFACE write_restart_symmetry
MODULE PROCEDURE write_restart_symmetry1, write_restart_symmetry2
END INTERFACE
INTERFACE read_restart_symmetry
MODULE PROCEDURE read_restart_symmetry1, read_restart_symmetry2
END INTERFACE
INTERFACE write_restart_pseudo
MODULE PROCEDURE write_restart_pseudo1, write_restart_pseudo2, write_restart_pseudo3
END INTERFACE
INTERFACE read_restart_pseudo
MODULE PROCEDURE read_restart_pseudo1, read_restart_pseudo2, read_restart_pseudo3
END INTERFACE
INTERFACE write_restart_xdim
MODULE PROCEDURE write_restart_xdim1, write_restart_xdim2
END INTERFACE
INTERFACE read_restart_xdim
MODULE PROCEDURE read_restart_xdim1, read_restart_xdim2
END INTERFACE
INTERFACE write_restart_gvec
MODULE PROCEDURE write_restart_gvec1, write_restart_gvec2
END INTERFACE
INTERFACE read_restart_gvec
MODULE PROCEDURE read_restart_gvec1, read_restart_gvec2
END INTERFACE
INTERFACE write_restart_gkvec
MODULE PROCEDURE write_restart_gkvec1, write_restart_gkvec2
END INTERFACE
INTERFACE read_restart_gkvec
MODULE PROCEDURE read_restart_gkvec1, read_restart_gkvec2
END INTERFACE
new fix for variable tetra git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1033 c92efa57-630b-4861-b058-cf58834340f0
2004-07-01 23:16:00 +08:00
INTERFACE write_restart_tetra
MODULE PROCEDURE write_restart_tetra1, write_restart_tetra2
END INTERFACE
INTERFACE read_restart_tetra
MODULE PROCEDURE read_restart_tetra1, read_restart_tetra2
END INTERFACE
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTERFACE write_restart_charge
MODULE PROCEDURE write_restart_charge1, write_restart_charge2
END INTERFACE
INTERFACE read_restart_charge
MODULE PROCEDURE read_restart_charge1, read_restart_charge2
END INTERFACE
INTERFACE write_restart_wfc
MODULE PROCEDURE write_restart_wfc1, write_restart_wfc2
END INTERFACE
INTERFACE read_restart_wfc
MODULE PROCEDURE read_restart_wfc1, read_restart_wfc2
END INTERFACE
!=----------------------------------------------------------------------------=!
CONTAINS
!=----------------------------------------------------------------------------=!
! .. This subroutine write to disk dimensions, and status variables
!
! .. Where:
! iuni = Restart file I/O fortran unit
! nfi = Step counter
! trutim = true time (in a.u.) since last 'from_scratch'
! nr1, nr2, nr3 = dims of the real space grid
! ng = number of reciprocal vectors
! nk = number of k points
! ngwk(.) = number of wave functions G-vectors for k points
! nspin = number of spin
! nbnd = number of electronic bands
! nel = total number of electrons
! nelu = number of electrons with spin up
! neld = number of electrons with spin down
! nat = number of atoms
! ntyp = number of atomic species
Extensive module cleanup: DP moved from wrong place (parameters) to the correct place (kinds); module "varie" replaced by "control_flags" (not yet in pwcom, though) - many many files changed. 64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 c92efa57-630b-4861-b058-cf58834340f0
2004-01-23 23:08:03 +08:00
! na(.) = number of atom for each species
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
! acc(.) = accomulators
Extensive module cleanup: DP moved from wrong place (parameters) to the correct place (kinds); module "varie" replaced by "control_flags" (not yet in pwcom, though) - many many files changed. 64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 c92efa57-630b-4861-b058-cf58834340f0
2004-01-23 23:08:03 +08:00
! nacc = number of accumulators
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
! ecutwfc = wave function cutoff
! ecutrho = charge density cutoff cutoff
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE write_restart_header1(iuni, &
iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used in particular (modenum.ne.0) stands for iswitch = -4 now: is it OK? unused show_memory routine also removed documentation updated git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1503 c92efa57-630b-4861-b058-cf58834340f0
2004-12-10 23:20:46 +08:00
nfi, trutim, nr1, nr2, nr3, nr1s, nr2s, nr3s, ng_g, nk_g, &
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
ngwk_g, nspin, nbnd, nel, nelu, neld, nat, ntyp, na, acc, nacc, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
ecutwfc, ecutrho, alat, ekinc, kunit, k1, k2, k3, nk1, nk2, nk3, dgauss, &
new fix for variable tetra git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1033 c92efa57-630b-4861-b058-cf58834340f0
2004-07-01 23:16:00 +08:00
ngauss, lgauss, ntetra, ltetra, natomwfc, gcutm, gcuts, dual, doublegrid, &
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
modenum, lforce, lstres, title, crystal, tmp_dir, tupf, gamma_only, &
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
noncolin, lspinorb, lda_plus_u, &
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
tfixed_occ, tefield, dipfield, edir, emaxpos, eopreg, eamp, twfcollect )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
USE io_global, ONLY: ionode
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: iuni
INTEGER, INTENT(IN) :: nfi
INTEGER, INTENT(IN) :: nr1, nr2, nr3
INTEGER, INTENT(IN) :: nr1s, nr2s, nr3s
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
INTEGER, INTENT(IN) :: ng_g
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
REAL(dbl), INTENT(IN) :: trutim ! true time since last 'from_scratch'
REAL(dbl), INTENT(IN) :: ecutwfc, ecutrho ! wfc and density cutoff
REAL(dbl), INTENT(IN) :: nel
INTEGER, INTENT(IN) :: nk_g ! global number of k points
INTEGER, INTENT(IN) :: nspin, nbnd, nelu, neld, nat, ntyp
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
INTEGER, INTENT(IN) :: ngwk_g(:)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER, INTENT(IN) :: na(:)
REAL(dbl), INTENT(IN) :: acc(:)
INTEGER, INTENT(IN) :: nacc
REAL(dbl), INTENT(IN) :: alat
REAL(dbl), INTENT(IN) :: ekinc
INTEGER, INTENT(IN) :: kunit, k1, k2, k3, nk1, nk2, nk3
REAL(dbl), INTENT(IN) :: dgauss
INTEGER, INTENT(IN) :: ngauss
LOGICAL, INTENT(IN) :: lgauss
INTEGER, INTENT(IN) :: ntetra
LOGICAL, INTENT(IN) :: ltetra
INTEGER, INTENT(IN) :: natomwfc
LOGICAL, INTENT(IN) :: doublegrid
REAL(dbl), INTENT(IN) :: gcutm, gcuts, dual
INTEGER, INTENT(IN) :: modenum
LOGICAL, INTENT(IN) :: lstres
LOGICAL, INTENT(IN) :: lforce
CHARACTER(LEN=*), INTENT(IN) :: title
CHARACTER(LEN=*), INTENT(IN) :: crystal
CHARACTER(LEN=*), INTENT(IN) :: tmp_dir
- variable gamma_only added to restart file - Make.fpmd.lnx.pgi compatible with cpv - fix for PW/scnds.f90 with PGI compiler carlo git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@27 c92efa57-630b-4861-b058-cf58834340f0
2003-01-28 07:07:52 +08:00
! tupf is .TRUE. if pseudo in restart file are saved in upf format
LOGICAL, INTENT(IN) :: tupf
! gamma_only is .TRUE. if calculation is at gamma (G-vecs span only half space)
LOGICAL, INTENT(IN) :: gamma_only
Quantities of a LDA+U calculation are again written on file ".save", similarly to what was previously done by the "saveall" routine but according to the new format. Two subroutines have been added to "io_base" (write_restart_ldaU and read_restart_ldaU) which are called by "restart". git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@939 c92efa57-630b-4861-b058-cf58834340f0
2004-06-02 18:29:02 +08:00
LOGICAL, INTENT(IN) :: lda_plus_u
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
LOGICAL, INTENT(IN) :: noncolin
LOGICAL, INTENT(IN) :: lspinorb
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
LOGICAL, INTENT(IN) :: tfixed_occ
LOGICAL, INTENT(IN) :: tefield
LOGICAL, INTENT(IN) :: dipfield
INTEGER, INTENT(IN) :: edir
REAL(dbl), INTENT(IN) :: emaxpos
REAL(dbl), INTENT(IN) :: eopreg
REAL(dbl), INTENT(IN) :: eamp
LOGICAL, INTENT(IN) :: twfcollect
- fix io_base bug with array tetra - added to CPV the string dynimics as implemented by Yosuke (not fully tested yet) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1024 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 02:12:51 +08:00
INTEGER :: i, j
Patches from Axel Kohlmayer: - iotk_scan in iotk_module had a mixed up 'intent' statement. - sun ultra fire 3 compiler warnings - cleanup in filename length (brought to 256) - cleanup in include files git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1399 c92efa57-630b-4861-b058-cf58834340f0
2004-10-26 17:32:48 +08:00
CHARACTER(LEN=80) :: t_ , c_
CHARACTER(LEN=256) :: tmp_dir_
CHARACTER(LEN=30) :: sub_name = ' write_restart_header '
CHARACTER(LEN=20) :: section_name = 'header'
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
LOGICAL :: twrite = .TRUE.
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
t_ = title
c_ = crystal
tmp_dir_ = tmp_dir
IF( ntyp > SIZE( na ) ) &
- fix io_base bug with array tetra - added to CPV the string dynimics as implemented by Yosuke (not fully tested yet) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1024 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 02:12:51 +08:00
CALL errore(sub_name, ' wrong size: na ', 1 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( nk_g > SIZE( ngwk_g ) ) &
- fix io_base bug with array tetra - added to CPV the string dynimics as implemented by Yosuke (not fully tested yet) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1024 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 02:12:51 +08:00
CALL errore(sub_name, ' wrong size: ngwk_g ', 3 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( nacc > SIZE( acc ) ) &
- fix io_base bug with array tetra - added to CPV the string dynimics as implemented by Yosuke (not fully tested yet) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1024 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 02:12:51 +08:00
CALL errore(sub_name, ' wrong size: acc ', 4 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
WRITE(iuni) twrite, file_version, section_name
iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used in particular (modenum.ne.0) stands for iswitch = -4 now: is it OK? unused show_memory routine also removed documentation updated git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1503 c92efa57-630b-4861-b058-cf58834340f0
2004-12-10 23:20:46 +08:00
WRITE(iuni) nfi, nr1, nr2, nr3, nr1s, nr2s, nr3s, ng_g, nk_g, &
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
nspin, nbnd, nel, nelu, neld, nat, ntyp, nacc, trutim, ecutwfc, ecutrho, alat, ekinc, &
kunit, k1, k2, k3, nk1, nk2, nk3, dgauss, ngauss, lgauss, ntetra, ltetra, &
Quantities of a LDA+U calculation are again written on file ".save", similarly to what was previously done by the "saveall" routine but according to the new format. Two subroutines have been added to "io_base" (write_restart_ldaU and read_restart_ldaU) which are called by "restart". git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@939 c92efa57-630b-4861-b058-cf58834340f0
2004-06-02 18:29:02 +08:00
natomwfc, gcutm, gcuts, dual, doublegrid, modenum, lstres, lforce, tupf, &
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
gamma_only, noncolin, lspinorb, lda_plus_u, &
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
tfixed_occ, tefield, dipfield, edir, emaxpos, eopreg, eamp, twfcollect
WRITE(iuni) (na(i),i=1,ntyp), (ngwk_g(i),i=1,nk_g), (acc(i),i=1,nacc)
new fix for variable tetra git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1033 c92efa57-630b-4861-b058-cf58834340f0
2004-07-01 23:16:00 +08:00
WRITE(iuni) t_ , c_ , tmp_dir_
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
RETURN
END SUBROUTINE
SUBROUTINE write_restart_header2(iuni)
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite = .FALSE.
File name harmonisation: filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@101 c92efa57-630b-4861-b058-cf58834340f0
2003-03-01 01:16:27 +08:00
INTEGER :: idum = 0
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'header'
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
restart file restructure started. new hpsort that should solve the problems with the unique g vectors ordering, d1, d2, d3 eliminated from ggens of all the codes. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@253 c92efa57-630b-4861-b058-cf58834340f0
2003-06-30 22:30:44 +08:00
WRITE(iuni) twrite, file_version, section_name
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
END IF
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
! .. This subroutine read from disk dimensions, and status variables
!
iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used in particular (modenum.ne.0) stands for iswitch = -4 now: is it OK? unused show_memory routine also removed documentation updated git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1503 c92efa57-630b-4861-b058-cf58834340f0
2004-12-10 23:20:46 +08:00
SUBROUTINE read_restart_header1(iuni, nfi, trutim, nr1, nr2, nr3, &
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
nr1s, nr2s, nr3s, ng_g, nk_g, ngwk_g, nspin, nbnd, nel, nelu, neld, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
nat, ntyp, na, acc, nacc, ecutwfc, ecutrho, alat, ekinc, kunit, &
new fix for variable tetra git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1033 c92efa57-630b-4861-b058-cf58834340f0
2004-07-01 23:16:00 +08:00
k1, k2, k3, nk1, nk2, nk3, dgauss, ngauss, lgauss, ntetra, ltetra, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
natomwfc, gcutm, gcuts, dual, doublegrid, modenum, &
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
lforce, lstres, title, crystal, tmp_dir, tupf, gamma_only, noncolin, &
lspinorb, lda_plus_u,&
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
tfixed_occ, tefield, dipfield, edir, emaxpos, eopreg, eamp, twfcollect )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: iuni
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
INTEGER, INTENT(OUT) :: nfi
INTEGER, INTENT(OUT) :: nr1, nr2, nr3, ng_g
INTEGER, INTENT(OUT) :: nr1s, nr2s, nr3s
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
REAL(dbl), INTENT(OUT) :: trutim
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
REAL(dbl), INTENT(OUT) :: ecutwfc, ecutrho
REAL(dbl), INTENT(OUT) :: nel
INTEGER, INTENT(OUT) :: nk_g, nspin, nbnd, nelu, neld, nat, ntyp
INTEGER, INTENT(OUT) :: ngwk_g(:)
INTEGER, INTENT(OUT) :: na(:)
REAL(dbl), INTENT(OUT) :: acc(:)
INTEGER, INTENT(OUT) :: nacc
REAL(dbl), INTENT(OUT) :: alat
REAL(dbl), INTENT(OUT) :: ekinc
INTEGER, INTENT(OUT) :: kunit, k1, k2, k3, nk1, nk2, nk3
REAL(dbl), INTENT(OUT) :: dgauss
INTEGER, INTENT(OUT) :: ngauss
LOGICAL, INTENT(OUT) :: lgauss
INTEGER, INTENT(OUT) :: ntetra
LOGICAL, INTENT(OUT) :: ltetra
INTEGER, INTENT(OUT) :: natomwfc
LOGICAL, INTENT(OUT) :: doublegrid
REAL(dbl), INTENT(OUT) :: gcutm, gcuts, dual
INTEGER, INTENT(OUT) :: modenum
LOGICAL, INTENT(OUT) :: lstres
LOGICAL, INTENT(OUT) :: lforce
CHARACTER(LEN=*), INTENT(OUT) :: title
CHARACTER(LEN=*), INTENT(OUT) :: crystal
CHARACTER(LEN=*), INTENT(OUT) :: tmp_dir
LOGICAL, INTENT(OUT) :: tupf
LOGICAL, INTENT(OUT) :: gamma_only
Quantities of a LDA+U calculation are again written on file ".save", similarly to what was previously done by the "saveall" routine but according to the new format. Two subroutines have been added to "io_base" (write_restart_ldaU and read_restart_ldaU) which are called by "restart". git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@939 c92efa57-630b-4861-b058-cf58834340f0
2004-06-02 18:29:02 +08:00
LOGICAL, INTENT(OUT) :: lda_plus_u
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
LOGICAL, INTENT(OUT) :: noncolin
LOGICAL, INTENT(OUT) :: lspinorb
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
LOGICAL, INTENT(OUT) :: tfixed_occ
LOGICAL, INTENT(OUT) :: tefield
LOGICAL, INTENT(OUT) :: dipfield
INTEGER, INTENT(OUT) :: edir
REAL(dbl), INTENT(OUT) :: emaxpos
REAL(dbl), INTENT(OUT) :: eopreg
REAL(dbl), INTENT(OUT) :: eamp
LOGICAL, INTENT(OUT) :: twfcollect
Patches from Axel Kohlmayer: - iotk_scan in iotk_module had a mixed up 'intent' statement. - sun ultra fire 3 compiler warnings - cleanup in filename length (brought to 256) - cleanup in include files git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1399 c92efa57-630b-4861-b058-cf58834340f0
2004-10-26 17:32:48 +08:00
CHARACTER(LEN=80) :: t_, c_
CHARACTER(LEN=256) :: tmp_dir_
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
- fix io_base bug with array tetra - added to CPV the string dynimics as implemented by Yosuke (not fully tested yet) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1024 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 02:12:51 +08:00
INTEGER :: i, j, ierr
File name harmonisation: filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@101 c92efa57-630b-4861-b058-cf58834340f0
2003-03-01 01:16:27 +08:00
INTEGER :: idum = 0
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
LOGICAL :: twrite_
CHARACTER(LEN=30) :: sub_name = ' read_restart_header '
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'header'
CHARACTER(LEN=20) :: section_name_
- fix io_base bug with array tetra - added to CPV the string dynimics as implemented by Yosuke (not fully tested yet) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1024 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 02:12:51 +08:00
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! ... Subroutine Body
!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CALL data_section_head( iuni, section_name_, twrite_, ierr )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
IF( .NOT. twrite_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(sub_name,' Data Section not present in restart file ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
IF( ionode ) THEN
iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used in particular (modenum.ne.0) stands for iswitch = -4 now: is it OK? unused show_memory routine also removed documentation updated git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1503 c92efa57-630b-4861-b058-cf58834340f0
2004-12-10 23:20:46 +08:00
READ(iuni) nfi, nr1, nr2, nr3, nr1s, nr2s, nr3s, ng_g, nk_g, &
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
nspin, nbnd, nel, nelu, neld, nat, ntyp, nacc, trutim, ecutwfc, ecutrho, &
alat, ekinc, kunit, k1, k2, k3, nk1, nk2, nk3, dgauss, ngauss, lgauss, &
ntetra, ltetra, natomwfc, gcutm, gcuts, dual, doublegrid, modenum, lstres, &
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
lforce, tupf, gamma_only, noncolin, lspinorb, lda_plus_u,&
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
tfixed_occ, tefield, dipfield, edir, emaxpos, eopreg, eamp, twfcollect
END IF
!
CALL mp_bcast( nfi, ionode_id )
CALL mp_bcast( nr1, ionode_id )
CALL mp_bcast( nr2, ionode_id )
CALL mp_bcast( nr3, ionode_id )
CALL mp_bcast( nr1s, ionode_id )
CALL mp_bcast( nr2s, ionode_id )
CALL mp_bcast( nr3s, ionode_id )
CALL mp_bcast( ng_g, ionode_id )
CALL mp_bcast( nk_g, ionode_id )
CALL mp_bcast( nspin, ionode_id )
CALL mp_bcast( nbnd, ionode_id )
CALL mp_bcast( nel, ionode_id )
CALL mp_bcast( nelu, ionode_id )
CALL mp_bcast( neld, ionode_id )
CALL mp_bcast( nat, ionode_id )
CALL mp_bcast( ntyp, ionode_id )
CALL mp_bcast( nacc, ionode_id )
CALL mp_bcast( trutim, ionode_id )
CALL mp_bcast( ecutwfc, ionode_id )
CALL mp_bcast( ecutrho, ionode_id )
CALL mp_bcast( alat, ionode_id )
CALL mp_bcast( ekinc, ionode_id )
CALL mp_bcast( kunit, ionode_id )
CALL mp_bcast( k1, ionode_id )
CALL mp_bcast( k2, ionode_id )
CALL mp_bcast( k3, ionode_id )
CALL mp_bcast( nk1, ionode_id )
CALL mp_bcast( nk2, ionode_id )
CALL mp_bcast( nk3, ionode_id )
CALL mp_bcast( dgauss, ionode_id )
CALL mp_bcast( ngauss, ionode_id )
CALL mp_bcast( lgauss, ionode_id )
CALL mp_bcast( ntetra, ionode_id )
CALL mp_bcast( ltetra, ionode_id )
CALL mp_bcast( natomwfc, ionode_id )
CALL mp_bcast( gcutm, ionode_id )
CALL mp_bcast( gcuts, ionode_id )
CALL mp_bcast( dual, ionode_id )
CALL mp_bcast( doublegrid, ionode_id )
CALL mp_bcast( modenum, ionode_id )
CALL mp_bcast( lstres, ionode_id )
CALL mp_bcast( lforce, ionode_id )
CALL mp_bcast( tupf, ionode_id )
CALL mp_bcast( gamma_only, ionode_id )
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
CALL mp_bcast( noncolin, ionode_id )
CALL mp_bcast( lspinorb, ionode_id )
Quantities of a LDA+U calculation are again written on file ".save", similarly to what was previously done by the "saveall" routine but according to the new format. Two subroutines have been added to "io_base" (write_restart_ldaU and read_restart_ldaU) which are called by "restart". git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@939 c92efa57-630b-4861-b058-cf58834340f0
2004-06-02 18:29:02 +08:00
CALL mp_bcast( lda_plus_u, ionode_id )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( tfixed_occ, ionode_id )
CALL mp_bcast( tefield, ionode_id )
CALL mp_bcast( dipfield, ionode_id )
CALL mp_bcast( edir, ionode_id )
CALL mp_bcast( emaxpos, ionode_id )
CALL mp_bcast( eopreg, ionode_id )
CALL mp_bcast( eamp, ionode_id )
CALL mp_bcast( twfcollect, ionode_id )
!
IF( ntyp > SIZE( na ) ) &
CALL errore(sub_name,' too many types ', ntyp )
IF( nk_g > SIZE( ngwk_g ) ) &
CALL errore(sub_name,' too many k points ', nk_g )
IF( nacc > SIZE( acc ) ) &
CALL errore(sub_name,' too many accumulators ', nacc )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
IF( ionode ) THEN
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
READ(iuni) (na(i),i=1,ntyp), (ngwk_g(i),i=1,nk_g), (acc(i),i=1,nacc)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( na, ionode_id )
CALL mp_bcast( ngwk_g, ionode_id )
CALL mp_bcast( acc, ionode_id )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
new fix for variable tetra git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1033 c92efa57-630b-4861-b058-cf58834340f0
2004-07-01 23:16:00 +08:00
READ(iuni) t_, c_, tmp_dir_
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
- fix io_base bug with array tetra - added to CPV the string dynimics as implemented by Yosuke (not fully tested yet) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1024 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 02:12:51 +08:00
CALL mp_bcast( t_ , ionode_id )
CALL mp_bcast( c_ , ionode_id )
CALL mp_bcast( tmp_dir_ , ionode_id )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
- fix io_base bug with array tetra - added to CPV the string dynimics as implemented by Yosuke (not fully tested yet) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1024 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 02:12:51 +08:00
title = t_
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
crystal = c_
tmp_dir = tmp_dir_
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
SUBROUTINE read_restart_header2(iuni)
!
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
!
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite_
restart file restructure started. new hpsort that should solve the problems with the unique g vectors ordering, d1, d2, d3 eliminated from ggens of all the codes. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@253 c92efa57-630b-4861-b058-cf58834340f0
2003-06-30 22:30:44 +08:00
INTEGER :: idum, ierr
CHARACTER(LEN=30) :: sub_name = ' read_restart_header '
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'header'
CHARACTER(LEN=20) :: section_name_
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CALL data_section_head( iuni, section_name_, twrite_, ierr )
IF( ierr == 1 ) &
CALL errore( sub_name, ' Wrong Data Section, '//section_name_//' instead of '//section_name, 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
END IF
restart file restructure started. new hpsort that should solve the problems with the unique g vectors ordering, d1, d2, d3 eliminated from ggens of all the codes. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@253 c92efa57-630b-4861-b058-cf58834340f0
2003-06-30 22:30:44 +08:00
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( restart_module_verbosity > 1000 ) &
Unit stdout (set in io_global.f90) is used to write on standard output instead of 6 or *. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@364 c92efa57-630b-4861-b058-cf58834340f0
2003-11-04 18:26:03 +08:00
WRITE( stdout, fmt = " (3X,'W: read_restart_header, header not read from restart ' ) " )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE write_restart_xdim1(iuni, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
npwx, nbndx, nrx1, nrx2, nrx3, nrxx, nrx1s, nrx2s, nrx3s, nrxxs )
!
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: iuni
INTEGER, INTENT(IN) :: npwx, nbndx
INTEGER, INTENT(IN) :: nrx1, nrx2, nrx3, nrxx, nrx1s, nrx2s, nrx3s, nrxxs
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'xdim'
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
LOGICAL :: twrite = .TRUE.
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
IF( ionode ) THEN
WRITE(iuni) twrite, file_version, section_name
WRITE(iuni) npwx, nbndx, nrx1, nrx2, nrx3, nrxx, nrx1s, nrx2s, nrx3s, nrxxs
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
!
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
SUBROUTINE write_restart_xdim2(iuni)
!
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
!
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite = .FALSE.
File name harmonisation: filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@101 c92efa57-630b-4861-b058-cf58834340f0
2003-03-01 01:16:27 +08:00
INTEGER :: idum = 0
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'xdim'
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
IF( ionode ) THEN
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
WRITE(iuni) twrite, file_version, section_name
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
WRITE(iuni) idum
END IF
!
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE read_restart_xdim1(iuni, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
npwx, nbndx, nrx1, nrx2, nrx3, nrxx, nrx1s, nrx2s, nrx3s, nrxxs )
!
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
!
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
INTEGER, INTENT(OUT) :: npwx, nbndx
INTEGER, INTENT(OUT) :: nrx1, nrx2, nrx3, nrxx, nrx1s, nrx2s, nrx3s, nrxxs
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
LOGICAL :: twrite_
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
INTEGER :: ierr
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: idum
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'xdim'
CHARACTER(LEN=20) :: section_name_
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! ... Subroutine Body
!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
IF( .NOT. twrite_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(' read_restart_xdim ',' Data Section not present in restart file ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
READ(iuni) npwx, nbndx, nrx1, nrx2, nrx3, nrxx, nrx1s, nrx2s, nrx3s, nrxxs
END IF
CALL mp_bcast( npwx, ionode_id )
CALL mp_bcast( nbndx, ionode_id )
CALL mp_bcast( nrx1, ionode_id )
CALL mp_bcast( nrx2, ionode_id )
CALL mp_bcast( nrx3, ionode_id )
CALL mp_bcast( nrxx, ionode_id )
CALL mp_bcast( nrx1s, ionode_id )
CALL mp_bcast( nrx2s, ionode_id )
CALL mp_bcast( nrx3s, ionode_id )
CALL mp_bcast( nrxxs, ionode_id )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
SUBROUTINE read_restart_xdim2(iuni)
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite_
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
INTEGER :: idum, ierr
CHARACTER(LEN=20) :: section_name = 'xdim'
CHARACTER(LEN=20) :: section_name_
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
READ(iuni) idum
END IF
IF( restart_module_verbosity > 1000 ) &
Unit stdout (set in io_global.f90) is used to write on standard output instead of 6 or *. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@364 c92efa57-630b-4861-b058-cf58834340f0
2003-11-04 18:26:03 +08:00
WRITE( stdout,fmt="(3X,'W: read_restart_xdim, xdim not read from restart ' )")
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
RETURN
END SUBROUTINE
Quantities of a LDA+U calculation are again written on file ".save", similarly to what was previously done by the "saveall" routine but according to the new format. Two subroutines have been added to "io_base" (write_restart_ldaU and read_restart_ldaU) which are called by "restart". git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@939 c92efa57-630b-4861-b058-cf58834340f0
2004-06-02 18:29:02 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
!=----------------------------------------------------------------------------=!
! .. This subroutine write to disk variable related to the lda+U calculation
! .. Where:
! iuni = Restart file I/O fortran unit
!
SUBROUTINE write_restart_ldaU1(iuni, &
ntyp, Hubbard_lmax, Hubbard_l, Hubbard_U, Hubbard_alpha)
!
USE io_global, ONLY: ionode
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: iuni
INTEGER, INTENT(IN) :: ntyp
INTEGER, INTENT(IN) :: Hubbard_lmax
INTEGER, INTENT(IN) :: Hubbard_l(:)
REAL(dbl), INTENT(IN) :: Hubbard_U(:)
REAL(dbl), INTENT(IN) :: Hubbard_alpha(:)
INTEGER :: i
CHARACTER(LEN=30) :: sub_name = ' write_restart_ldaU '
CHARACTER(LEN=20) :: section_name = 'ldaU'
LOGICAL :: twrite = .TRUE.
IF( ionode ) THEN
WRITE(iuni) twrite, file_version, section_name
WRITE(iuni) ntyp
WRITE(iuni) Hubbard_lmax
WRITE(iuni) (Hubbard_l(i),i=1,ntyp)
WRITE(iuni) (Hubbard_U(i),i=1,ntyp)
WRITE(iuni) (Hubbard_alpha(i),i=1,ntyp)
ENDIF
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
!
!
!=----------------------------------------------------------------------------=!
SUBROUTINE write_restart_ldaU2(iuni)
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite = .FALSE.
INTEGER :: idum = 0
CHARACTER(LEN=20) :: section_name = 'ldaU'
IF( ionode ) THEN
WRITE(iuni) twrite, file_version, section_name
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
END IF
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
!
!
!=----------------------------------------------------------------------------=!
SUBROUTINE read_restart_ldaU1(iuni, &
ntyp, Hubbard_lmax, Hubbard_l, Hubbard_U, Hubbard_alpha)
!
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
!
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
INTEGER, INTENT(OUT) :: ntyp
INTEGER, INTENT(OUT) :: Hubbard_lmax
INTEGER, INTENT(OUT) :: Hubbard_l(:)
REAL(dbl), INTENT(OUT) :: Hubbard_U(:)
REAL(dbl), INTENT(OUT) :: Hubbard_alpha(:)
INTEGER :: i
LOGICAL :: twrite_
INTEGER :: ierr
INTEGER :: idum
CHARACTER(LEN=30) :: sub_name = ' read_restart_ldaU '
CHARACTER(LEN=20) :: section_name = 'ldaU'
CHARACTER(LEN=20) :: section_name_
!
! ... Subroutine Body
!
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
IF( .NOT. twrite_ ) &
CALL errore(' read_restart_ldaU ',' Data Section not present in restart file ', 1)
! aggiungere qualche check
!
IF( ionode ) THEN
READ(iuni) ntyp
END IF
CALL mp_bcast(ntyp, ionode_id)
IF( ionode ) THEN
READ(iuni) Hubbard_lmax
READ(iuni) (Hubbard_l(i),i=1,ntyp)
READ(iuni) (Hubbard_U(i),i=1,ntyp)
READ(iuni) (Hubbard_alpha(i),i=1,ntyp)
ENDIF
CALL mp_bcast(Hubbard_lmax, ionode_id)
CALL mp_bcast(Hubbard_l, ionode_id)
CALL mp_bcast(Hubbard_U, ionode_id)
CALL mp_bcast(Hubbard_alpha, ionode_id)
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
!
!
!=----------------------------------------------------------------------------=!
SUBROUTINE read_restart_ldaU2(iuni)
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite_
INTEGER :: ierr
INTEGER :: idum
CHARACTER(LEN=20) :: section_name = 'ldaU'
CHARACTER(LEN=20) :: section_name_
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
IF( ionode ) THEN
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
END IF
IF( restart_module_verbosity > 1000 ) &
WRITE( stdout,fmt="(3X,'W: read_restart_ldaU, Data Section not read from restart ' )")
RETURN
END SUBROUTINE
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE write_restart_symmetry1(iuni, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
symm_type, sname, s, irt, nat, ftau, nsym, invsym, noinv )
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
CHARACTER(LEN=9), INTENT(IN) :: symm_type
INTEGER, INTENT(IN) :: s(:,:,:)
CHARACTER(LEN=45), INTENT(IN) :: sname(:)
INTEGER, INTENT(IN) :: ftau(:,:)
INTEGER, INTENT(IN) :: irt(:,:)
INTEGER, INTENT(IN) :: nsym
INTEGER, INTENT(IN) :: nat
LOGICAL, INTENT(IN) :: invsym
LOGICAL, INTENT(IN) :: noinv
INTEGER :: i,j
CHARACTER(LEN=30) :: sub_name = ' write_restart_symmetry '
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'symmetry'
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
LOGICAL :: twrite = .TRUE.
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! ... Subroutine Body
!
IF( SIZE(s,3) < nsym ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 1 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ( SIZE(irt,1) < nsym ) .OR. ( SIZE(irt,2) < nat ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 2 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( SIZE(ftau,2) < nsym ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 3 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( SIZE(sname) < nsym ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 4 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
WRITE(iuni) twrite, file_version, section_name
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
WRITE(iuni) symm_type, nsym, invsym, noinv, nat
WRITE(iuni) (s(:,:,i),i=1,nsym), ((irt(i,j),i=1,nsym),j=1,nat), &
(ftau(:,i),i=1,nsym), (sname(i),i=1,nsym)
END IF
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
SUBROUTINE write_restart_symmetry2( iuni )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite = .FALSE.
More t3e glitches git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@107 c92efa57-630b-4861-b058-cf58834340f0
2003-03-03 18:39:45 +08:00
INTEGER :: idum = 0
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'symmetry'
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
WRITE(iuni) twrite, file_version, section_name
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
WRITE(iuni) idum
WRITE(iuni) idum
END IF
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE read_restart_symmetry1(iuni, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
symm_type, sname, s, irt, nat, ftau, nsym, invsym, noinv )
!
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
USE mp, ONLY: mp_bcast
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: iuni
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CHARACTER(LEN=9), INTENT(OUT) :: symm_type
CHARACTER(LEN=45), INTENT(OUT) :: sname(:)
INTEGER, INTENT(OUT) :: s(:,:,:)
INTEGER, INTENT(OUT) :: irt(:,:)
INTEGER, INTENT(OUT) :: ftau(:,:)
INTEGER, INTENT(OUT) :: nsym
INTEGER, INTENT(OUT) :: nat
LOGICAL, INTENT(OUT) :: invsym
LOGICAL, INTENT(OUT) :: noinv
LOGICAL :: twrite_
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
INTEGER :: i, j
INTEGER :: idum, ierr
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
CHARACTER(LEN=30) :: sub_name = ' read_restart_symmetry '
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'symmetry'
CHARACTER(LEN=20) :: section_name_
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! ... Subroutine Body
!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
IF( .NOT. twrite_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(' read_restart_symmetry ',' symmetries not present in restart file ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
READ(iuni) symm_type, nsym, invsym, noinv, nat
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( symm_type, ionode_id )
CALL mp_bcast( nsym, ionode_id )
CALL mp_bcast( invsym, ionode_id )
CALL mp_bcast( noinv, ionode_id )
CALL mp_bcast( nat, ionode_id )
!
! ... Check dummy variables
IF( SIZE(s,3) < nsym ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 1 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( SIZE(ftau,2) < nsym ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 2 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( SIZE(sname) < nsym ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 3 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ( SIZE(irt,1) < nsym ) .OR. ( SIZE(irt,2) < nat ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 5 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
IF( ionode ) THEN
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
READ(iuni) (s(:,:,i),i=1,nsym), ((irt(i,j),i=1,nsym),j=1,nat), &
(ftau(:,i),i=1,nsym), (sname(i),i=1,nsym)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( s, ionode_id )
CALL mp_bcast( sname(:), ionode_id )
CALL mp_bcast( ftau, ionode_id )
CALL mp_bcast( irt, ionode_id )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
SUBROUTINE read_restart_symmetry2(iuni)
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite_
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
INTEGER :: idum, ierr
CHARACTER(LEN=20) :: section_name = 'symmetry'
CHARACTER(LEN=20) :: section_name_
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
READ(iuni) idum
READ(iuni) idum
END IF
IF( restart_module_verbosity > 1000 ) &
Unit stdout (set in io_global.f90) is used to write on standard output instead of 6 or *. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@364 c92efa57-630b-4861-b058-cf58834340f0
2003-11-04 18:26:03 +08:00
WRITE( stdout,fmt="(3X,'W: read_restart_symmetry, symmetries not read from restart ' )")
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE write_restart_pseudo1(iuni, &
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
zmesh, xmin, dx, r, rab, vloc_at, chi, oc, rho_at, &
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
rho_atc, mesh, msh, nchi, lchi, jchi, numeric, cc, alpc, zp, aps, alps, zv, nlc, &
more pseudopotential cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@824 c92efa57-630b-4861-b058-cf58834340f0
2004-04-27 21:44:55 +08:00
nnl, lmax, lloc, dion, betar, qqq, qfunc, qfcoef, rinner, nh, nbeta, &
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
kkbeta, nqf, nqlc, ifqopt, lll, jjj, iver, tvanp, okvan, newpseudo, iexch, icorr, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
igcx, igcc, lsda, a_nlcc, b_nlcc, alpha_nlcc, nlcc, psd)
!
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: iuni
REAL(dbl), INTENT(IN) :: zmesh, xmin, dx
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
REAL(dbl), INTENT(IN) :: r(:), rab(:), vloc_at(:), chi(:,:)
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
REAL(dbl), INTENT(IN) :: oc(:), rho_at(:), rho_atc(:)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER, INTENT(IN) :: mesh, msh, nchi, lchi(:)
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
REAL(dbl), INTENT(IN) :: jchi(:)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
LOGICAL, INTENT(IN) :: numeric
REAL(dbl), INTENT(IN) :: cc(2), alpc(2), zp, aps(6,0:3), alps(3,0:3), zv
INTEGER, INTENT(IN) :: nlc, nnl, lmax, lloc
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
REAL(dbl), INTENT(IN) :: dion(:,:), betar(:,:), qqq(:,:), qfunc(:,:,:)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
REAL(dbl), INTENT(IN) :: qfcoef(:,:,:,:), rinner(:)
INTEGER, INTENT(IN) :: nh, nbeta, kkbeta, nqf, nqlc, ifqopt, lll(:), iver(3)
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
REAL(dbl), INTENT(IN) :: jjj(:)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
LOGICAL, INTENT(IN) :: tvanp, okvan, newpseudo
INTEGER, INTENT(IN) :: iexch, icorr, igcx, igcc
LOGICAL, INTENT(IN) :: lsda
REAL(dbl), INTENT(IN) :: a_nlcc, b_nlcc, alpha_nlcc
LOGICAL, INTENT(IN) :: nlcc
CHARACTER(LEN=2), INTENT(IN) :: psd
!
INTEGER :: mesh_, lloc_, nchi_, nbeta_, nqf_, nqlc_
CHARACTER(LEN=30) :: sub_name = ' write_restart_pseudo '
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'pseudo'
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
LOGICAL :: twrite = .TRUE.
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! ... Subroutine Body
!
! ... Check dummy variables
mesh_ = MAX( mesh, 1 )
lloc_ = MAX( lloc, 1 )
nchi_ = MAX( nchi, 1 )
nbeta_ = MAX( nbeta, 1 )
nqf_ = MAX( nqf, 1 )
nqlc_ = MAX( nqlc, 1 )
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
IF( SIZE(r) < mesh_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 1 )
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
IF( SIZE(rab) < mesh_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 2 )
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
IF( SIZE(vloc_at) < mesh_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 3 )
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
IF( ( SIZE(chi,1) < mesh_ ) .OR. ( SIZE(chi,2) < nchi_ ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 4 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( SIZE(oc) < nchi_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 5 )
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
IF( SIZE(rho_at) < mesh_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 6 )
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
IF( SIZE(rho_atc) < mesh_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 7 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( SIZE(lchi) < nchi_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 8 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ( SIZE(dion,1) < nbeta_ ) .OR. ( SIZE(dion,2) < nbeta_ ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 9 )
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
IF( ( SIZE(betar,1) < mesh_ ) .OR. ( SIZE(betar,2) < nbeta_ ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 10 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ( SIZE(qqq,1) < nbeta_ ) .OR. ( SIZE(qqq,2) < nbeta_ ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 1 )
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
IF( ( SIZE(qfunc,1) < mesh_ ) .OR. ( SIZE(qfunc,2) < nbeta_ ) .OR. &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
( SIZE(qfunc,3) < nbeta_ ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 11 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ( SIZE(qfcoef,1) < nqf_ ) .OR. ( SIZE(qfcoef,2) < nqlc_ ) .OR. &
( SIZE(qfcoef,3) < nbeta_ ) .OR. ( SIZE(qfcoef,4) < nbeta_ ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 12 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( SIZE(rinner) < nqlc_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 13 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( SIZE(lll) < nbeta_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 14 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
WRITE(iuni) twrite, file_version, section_name
more pseudopotential cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@824 c92efa57-630b-4861-b058-cf58834340f0
2004-04-27 21:44:55 +08:00
WRITE(iuni) zmesh, xmin, dx, mesh, msh, nchi, numeric, zp, zv, &
nlc, nnl, lmax, lloc, nh, nbeta, kkbeta, nqf, nqlc, ifqopt, &
tvanp, okvan, newpseudo, iexch, icorr, igcx, igcc, lsda, &
a_nlcc, b_nlcc, alpha_nlcc, nlcc, psd
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
WRITE(iuni) r( 1:mesh_ ), rab( 1:mesh_ ), &
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
vloc_at( 1:mesh_ ), chi( 1:mesh_, 1:nchi_ ), &
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
oc( 1:nchi_ ), rho_at( 1:mesh_ ), rho_atc( 1:mesh_ ), &
lchi( 1:nchi_ ), jchi(1:nchi_)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
WRITE(iuni) cc(1:2), alpc(1:2), aps(1:6,0:3), alps(1:3,0:3)
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
WRITE(iuni) dion( 1:nbeta_, 1:nbeta_ ), betar( 1:mesh_, 1:nbeta_ ), &
qqq( 1:nbeta_, 1:nbeta_ ), qfunc( 1:mesh_, 1:nbeta_, 1:nbeta_ ), &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
qfcoef( 1:nqf_, 1:nqlc_, 1:nbeta_, 1:nbeta_ ), &
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
rinner( 1:nqlc_ ), lll( 1:nbeta_ ), jjj(1:nbeta_), iver(1:3)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE write_restart_pseudo3(iuni, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
generated, date_author, comment, psd, typ, tvanp, nlcc, dft, zp, etotps, &
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
ecutwfc, ecutrho, nv, lmax, mesh, nwfc, nbeta, els, lchi, jchi, &
oc, r, rab, &
rho_atc, vloc, lll, jjj, kkbeta, beta, nd, dion, nqf, nqlc, rinner, qqq, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
qfunc, qfcoef, chi, rho_at )
!
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: iuni
!
CHARACTER(LEN=80):: generated !
CHARACTER(LEN=80):: date_author ! Misc info
CHARACTER(LEN=80):: comment !
CHARACTER(LEN=2) :: psd ! Element label
CHARACTER(LEN=20) :: typ ! Pseudo type ( NC or US )
LOGICAL :: tvanp ! .true. if Ultrasoft
LOGICAL :: nlcc ! Non linear core corrections
CHARACTER(LEN=20) :: dft ! Exch-Corr type
REAL(dbl) :: zp ! z valence
REAL(dbl) :: etotps ! total energy
REAL(dbl) :: ecutwfc ! suggested cut-off for wfc
REAL(dbl) :: ecutrho ! suggested cut-off for rho
INTEGER :: nv ! UPF file version number
INTEGER :: lmax ! maximum angular momentum component
INTEGER :: mesh ! number of point in the radial mesh
INTEGER :: nwfc ! number of wavefunctions
INTEGER :: nbeta ! number of projectors
CHARACTER(LEN=2) :: els(:) ! els(nwfc)
INTEGER :: lchi(:) ! lchi(nwfc)
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
REAL(dbl) :: jchi(:) ! jchi(nwfc)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
REAL(dbl) :: oc(:) ! oc(nwfc)
REAL(dbl) :: r(:) ! r(mesh)
REAL(dbl) :: rab(:) ! rab(mesh)
REAL(dbl) :: rho_atc(:) ! rho_atc(mesh)
REAL(dbl) :: vloc(:) ! vloc(mesh)
INTEGER :: lll(:) ! lll(nbeta)
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
REAL(dbl) :: jjj(:) ! jjj(nbeta)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: kkbeta(:) ! kkbeta(nbeta)
REAL(dbl) :: beta(:,:) ! beta(mesh,nbeta)
INTEGER :: nd
REAL(dbl) :: dion(:,:) ! dion(nbeta,nbeta)
INTEGER :: nqf
INTEGER :: nqlc
REAL(dbl) :: rinner(:) ! rinner(0:2*lmax)
REAL(dbl) :: qqq(:,:) ! qqq(nbeta,nbeta)
REAL(dbl) :: qfunc(:,:,:) ! qfunc(mesh,nbeta,nbeta)
REAL(dbl) :: qfcoef(:,:,:,:) ! qfcoef(nqf,0:2*lmax,nbeta,nbeta)
REAL(dbl) :: chi(:,:) ! chi(mesh,nwfc)
REAL(dbl) :: rho_at(:) ! rho_at(mesh)
!
File name harmonisation: filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@101 c92efa57-630b-4861-b058-cf58834340f0
2003-03-01 01:16:27 +08:00
INTEGER :: idum = 0
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
CHARACTER(LEN=30) :: sub_name = ' write_restart_pseudo '
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'pseudo'
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
LOGICAL :: twrite = .TRUE.
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! ... Subroutine Body
!
! ... Check dummy variables
IF( SIZE(els) < nwfc ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 1 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( SIZE(lchi) < nwfc ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 2 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( SIZE(oc) < nwfc ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 3 )
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
IF( SIZE(r) < mesh ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 4 )
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
IF( SIZE(rab) < mesh ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 5 )
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
IF( SIZE(rho_atc) < mesh ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 6 )
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
IF( SIZE(vloc) < mesh ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 7 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( SIZE(lll) < nbeta ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 8 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( SIZE(kkbeta) < nbeta ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 9 )
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
IF( ( SIZE(beta,1) < mesh ) .OR. ( SIZE(beta,2) < nbeta ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 10 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ( SIZE(dion,1) < nbeta ) .OR. ( SIZE(dion,2) < nbeta ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 11 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( SIZE(rinner) < nqlc ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 12 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ( SIZE(qqq,1) < nbeta ) .OR. ( SIZE(qqq,2) < nbeta ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 13 )
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
IF( ( SIZE(qfunc,1) < mesh ) .OR. ( SIZE(qfunc,2) < nbeta ) .OR. &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
( SIZE(qfunc,3) < nbeta ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 14 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ( SIZE(qfcoef,1) < nqf ) .OR. ( SIZE(qfcoef,2) < nqlc ) .OR. &
( SIZE(qfcoef,3) < nbeta ) .OR. ( SIZE(qfcoef,4) < nbeta ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 15 )
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
IF( ( SIZE(chi,1) < mesh ) .OR. ( SIZE(chi,2) < nwfc ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 16 )
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
IF( SIZE(rho_at) < mesh ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 17 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
WRITE(iuni) twrite, file_version, section_name
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
WRITE(iuni) generated, date_author, comment, psd, typ, tvanp, nlcc, dft, &
zp, etotps, ecutwfc, ecutrho, nv, lmax, mesh, nwfc, nbeta, nd, nqf, nqlc
!
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
WRITE(iuni) els(1:nwfc), lchi(1:nwfc), jchi(1:nwfc), oc(1:nwfc), &
r(1:mesh), rab(1:mesh), &
rho_atc(1:mesh), vloc(1:mesh), lll(1:nbeta), jjj(1:nbeta), &
kkbeta(1:nbeta), &
beta(1:mesh,1:nbeta), &
dion(1:nbeta,1:nbeta), rinner(1:nqlc), qqq(1:nbeta,1:nbeta), &
qfunc(1:mesh, 1:nbeta, 1:nbeta), qfcoef(1:nqf, 1:nqlc, 1:nbeta, 1:nbeta), &
chi(1:mesh, 1:nwfc), rho_at(1:mesh)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
WRITE(iuni) idum
WRITE(iuni) idum
END IF
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
SUBROUTINE write_restart_pseudo2(iuni)
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite = .FALSE.
File name harmonisation: filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@101 c92efa57-630b-4861-b058-cf58834340f0
2003-03-01 01:16:27 +08:00
INTEGER :: idum = 0
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'pseudo'
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
WRITE(iuni) twrite, file_version, section_name
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
END IF
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE read_restart_pseudo1(iuni, &
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
zmesh, xmin, dx, r, rab, vloc_at, chi, oc, rho_at, &
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
rho_atc, mesh, msh, nchi, lchi, jchi, numeric, cc, alpc, zp, aps, alps, zv, nlc, &
more pseudopotential cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@824 c92efa57-630b-4861-b058-cf58834340f0
2004-04-27 21:44:55 +08:00
nnl, lmax, lloc, dion, betar, qqq, qfunc, qfcoef, rinner, nh, nbeta, &
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
kkbeta, nqf, nqlc, ifqopt, lll, jjj, iver, tvanp, okvan, newpseudo, iexch, icorr, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
igcx, igcc, lsda, a_nlcc, b_nlcc, alpha_nlcc, nlcc, psd )
!
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
REAL(dbl), INTENT(OUT) :: zmesh, xmin, dx
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
REAL(dbl), INTENT(OUT) :: r(:), rab(:), vloc_at(:), chi(:,:)
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
REAL(dbl), INTENT(OUT) :: oc(:), rho_at(:), rho_atc(:)
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
INTEGER, INTENT(OUT) :: mesh, msh, nchi, lchi(:)
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
REAL(dbl), INTENT(OUT) :: jchi(:)
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
LOGICAL, INTENT(OUT) :: numeric
REAL(dbl), INTENT(OUT) :: cc(2), alpc(2), zp, aps(6,0:3), alps(3,0:3), zv
INTEGER, INTENT(OUT) :: nlc, nnl, lmax, lloc
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
REAL(dbl), INTENT(OUT) :: dion(:,:), betar(:,:), qqq(:,:), qfunc(:,:,:)
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
REAL(dbl), INTENT(OUT) :: qfcoef(:,:,:,:), rinner(:)
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
INTEGER, INTENT(OUT) :: nh, nbeta, kkbeta, nqf, nqlc, ifqopt, &
lll(:), iver(:)
REAL(dbl), INTENT(OUT) :: jjj(:)
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
LOGICAL, INTENT(OUT) :: tvanp, okvan, newpseudo
INTEGER, INTENT(OUT) :: iexch, icorr, igcx, igcc
LOGICAL, INTENT(OUT) :: lsda
REAL(dbl), INTENT(OUT) :: a_nlcc, b_nlcc, alpha_nlcc
LOGICAL, INTENT(OUT) :: nlcc
CHARACTER(LEN=2), INTENT(OUT) :: psd
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
LOGICAL :: twrite_
!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
INTEGER :: idum, ierr
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
CHARACTER(LEN=30) :: sub_name = ' read_restart_pseudo '
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'pseudo'
CHARACTER(LEN=20) :: section_name_
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
INTEGER :: mesh_, lloc_, nchi_, nbeta_, nqf_, nqlc_
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! ... Subroutine Body
!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
IF( .NOT. twrite_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(' read_restart_pseudo ',' pseudo not present in restart file ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
READ(iuni) zmesh, xmin, dx, mesh, msh, nchi, numeric, zp, zv, nlc, nnl, lmax, &
more pseudopotential cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@824 c92efa57-630b-4861-b058-cf58834340f0
2004-04-27 21:44:55 +08:00
lloc, nh, nbeta, kkbeta, nqf, nqlc, ifqopt, tvanp, okvan, newpseudo, &
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
iexch, icorr, igcx, igcc, lsda, a_nlcc, b_nlcc, alpha_nlcc, nlcc, psd
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( zmesh, ionode_id )
CALL mp_bcast( xmin, ionode_id )
CALL mp_bcast( dx, ionode_id )
CALL mp_bcast( mesh, ionode_id )
CALL mp_bcast( msh, ionode_id )
CALL mp_bcast( nchi, ionode_id )
CALL mp_bcast( numeric, ionode_id )
CALL mp_bcast( zp, ionode_id )
CALL mp_bcast( zv, ionode_id )
CALL mp_bcast( nlc, ionode_id )
CALL mp_bcast( nnl, ionode_id )
CALL mp_bcast( lmax, ionode_id )
CALL mp_bcast( lloc, ionode_id )
CALL mp_bcast( nh, ionode_id )
CALL mp_bcast( nbeta, ionode_id )
CALL mp_bcast( kkbeta, ionode_id )
CALL mp_bcast( nqf, ionode_id )
CALL mp_bcast( nqlc, ionode_id )
CALL mp_bcast( ifqopt, ionode_id )
CALL mp_bcast( tvanp, ionode_id )
CALL mp_bcast( okvan, ionode_id )
CALL mp_bcast( newpseudo, ionode_id )
CALL mp_bcast( iexch, ionode_id )
CALL mp_bcast( icorr, ionode_id )
CALL mp_bcast( igcx, ionode_id )
CALL mp_bcast( igcc, ionode_id )
CALL mp_bcast( lsda, ionode_id )
CALL mp_bcast( a_nlcc, ionode_id )
CALL mp_bcast( b_nlcc, ionode_id )
CALL mp_bcast( alpha_nlcc, ionode_id )
CALL mp_bcast( nlcc, ionode_id )
CALL mp_bcast( psd, ionode_id )
mesh_ = MAX( mesh, 1 )
lloc_ = MAX( lloc, 1 )
nchi_ = MAX( nchi, 1 )
nbeta_ = MAX( nbeta, 1 )
nqf_ = MAX( nqf, 1 )
nqlc_ = MAX( nqlc, 1 )
IF( mesh < 0 ) &
CALL errore( sub_name, ' wrong value ', 1 )
IF( lloc < 0 ) &
CALL errore( sub_name, ' wrong value ', 2 )
IF( nchi < 0 ) &
CALL errore( sub_name, ' wrong value ', 3 )
IF( nbeta < 0 ) &
CALL errore( sub_name, ' wrong value ', 4 )
IF( nqf < 0 ) &
CALL errore( sub_name, ' wrong value ', 5 )
IF( nqlc < 0 ) &
CALL errore( sub_name, ' wrong value ', 6 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
! ... Check dummy variables
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
IF( SIZE(r) < mesh_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 1 )
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
IF( SIZE(rab) < mesh_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 2 )
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
IF( SIZE(vloc_at) < mesh_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 3 )
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
IF( ( SIZE(chi,1) < mesh_ ) .OR. ( SIZE(chi,2) < nchi_ ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 4 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( SIZE(oc) < nchi_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 5 )
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
IF( SIZE(rho_at) < mesh_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 6 )
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
IF( SIZE(rho_atc) < mesh_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 7 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( SIZE(lchi) < nchi_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 8 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ( SIZE(dion,1) < nbeta_ ) .OR. ( SIZE(dion,2) < nbeta_ ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 9 )
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
IF( ( SIZE(betar,1) < mesh_ ) .OR. ( SIZE(betar,2) < nbeta_ ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 10 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ( SIZE(qqq,1) < nbeta_ ) .OR. ( SIZE(qqq,2) < nbeta_ ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 1 )
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
IF( ( SIZE(qfunc,1) < mesh_ ) .OR. ( SIZE(qfunc,2) < nbeta_ ) .OR. &
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
( SIZE(qfunc,3) < nbeta_ ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 11 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ( SIZE(qfcoef,1) < nqf_ ) .OR. ( SIZE(qfcoef,2) < nqlc_ ) .OR. &
( SIZE(qfcoef,3) < nbeta_ ) .OR. ( SIZE(qfcoef,4) < nbeta_ ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 12 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( SIZE(rinner) < nqlc_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 13 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( SIZE(lll) < nbeta_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 14 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
READ(iuni) r(1:mesh_), rab(1:mesh_), vloc_at(1:mesh_), chi(1:mesh_,1:nchi_), &
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
oc(1:nchi_), rho_at(1:mesh_), rho_atc(1:mesh_), lchi(1:nchi_), &
jchi(1:nchi_)
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
READ(iuni) cc(1:2), alpc(1:2), aps(1:6,0:3), alps(1:3,0:3)
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
READ(iuni) dion(1:nbeta_,1:nbeta_), betar(1:mesh_,1:nbeta_), qqq(1:nbeta_,1:nbeta_), &
qfunc(1:mesh_, 1:nbeta_, 1:nbeta_), qfcoef(1:nqf_, 1:nqlc_, 1:nbeta_, 1:nbeta_), &
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
rinner(1:nqlc_), lll(1:nbeta_), jjj(1:nbeta_), iver(1:3)
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
END IF
CALL mp_bcast( r, ionode_id )
CALL mp_bcast( rab, ionode_id )
Pseudopotential cleanup: vnl => vloc_at git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:25:01 +08:00
CALL mp_bcast( vloc_at, ionode_id )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( chi, ionode_id )
CALL mp_bcast( oc, ionode_id )
CALL mp_bcast( rho_at, ionode_id )
CALL mp_bcast( rho_atc, ionode_id )
CALL mp_bcast( lchi, ionode_id )
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
CALL mp_bcast( jchi, ionode_id )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( cc, ionode_id )
CALL mp_bcast( alpc, ionode_id )
CALL mp_bcast( aps, ionode_id )
CALL mp_bcast( alps, ionode_id )
CALL mp_bcast( dion, ionode_id )
CALL mp_bcast( betar, ionode_id )
CALL mp_bcast( qqq, ionode_id )
CALL mp_bcast( qfunc, ionode_id )
CALL mp_bcast( qfcoef, ionode_id )
CALL mp_bcast( rinner, ionode_id )
CALL mp_bcast( lll, ionode_id )
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
CALL mp_bcast( jjj, ionode_id )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( iver, ionode_id )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE read_restart_pseudo3(iuni, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
generated, date_author, comment, psd, typ, tvanp, nlcc, dft, zp, etotps, &
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
ecutwfc, ecutrho, nv, lmax, mesh, nwfc, nbeta, els, lchi, jchi, &
oc, r, rab, rho_atc, vloc, lll, jjj, kkbeta, beta, nd, dion, nqf, &
nqlc, rinner, qqq, qfunc, qfcoef, chi, rho_at )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: iuni
!
CHARACTER(LEN=80):: generated !
CHARACTER(LEN=80):: date_author ! Misc info
CHARACTER(LEN=80):: comment !
CHARACTER(LEN=2) :: psd ! Element label
CHARACTER(LEN=20) :: typ ! Pseudo type ( NC or US )
LOGICAL :: tvanp ! .true. if Ultrasoft
LOGICAL :: nlcc ! Non linear core corrections
CHARACTER(LEN=20) :: dft ! Exch-Corr type
REAL(dbl) :: zp ! z valence
REAL(dbl) :: etotps ! total energy
REAL(dbl) :: ecutwfc ! suggested cut-off for wfc
REAL(dbl) :: ecutrho ! suggested cut-off for rho
INTEGER :: nv ! UPF file version number
INTEGER :: lmax ! maximum angular momentum component
INTEGER :: mesh ! number of point in the radial mesh
INTEGER :: nwfc ! number of wavefunctions
INTEGER :: nbeta ! number of projectors
CHARACTER(LEN=2) :: els(:) ! els(nwfc)
INTEGER :: lchi(:) ! lchi(nwfc)
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
REAL(dbl) :: jchi(:) ! jchi(nwfc)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
REAL(dbl) :: oc(:) ! oc(nwfc)
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
REAL(dbl) :: r(:) ! r(mesh)
REAL(dbl) :: rab(:) ! rab(mesh)
REAL(dbl) :: rho_atc(:) ! rho_atc(mesh)
REAL(dbl) :: vloc(:) ! vloc(mesh)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: lll(:) ! lll(nbeta)
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
REAL(dbl) :: jjj(:) ! jjj(nbeta)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: kkbeta(:) ! kkbeta(nbeta)
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
REAL(dbl) :: beta(:,:) ! beta(mesh,nbeta)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: nd
REAL(dbl) :: dion(:,:) ! dion(nbeta,nbeta)
INTEGER :: nqf
INTEGER :: nqlc
REAL(dbl) :: rinner(:) ! rinner(0:2*lmax)
REAL(dbl) :: qqq(:,:) ! qqq(nbeta,nbeta)
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
REAL(dbl) :: qfunc(:,:,:) ! qfunc(mesh,nbeta,nbeta)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
REAL(dbl) :: qfcoef(:,:,:,:) ! qfcoef(nqf,0:2*lmax,nbeta,nbeta)
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
REAL(dbl) :: chi(:,:) ! chi(mesh,nwfc)
REAL(dbl) :: rho_at(:) ! rho_at(mesh)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
!
!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
LOGICAL :: twrite_
INTEGER :: idum, ierr
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
CHARACTER(LEN=30) :: sub_name = ' read_restart_pseudo '
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'pseudo'
CHARACTER(LEN=20) :: section_name_
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! ... Subroutine Body
!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
IF( .NOT. twrite_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(sub_name, ' pseudo not present in restart file ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
READ(iuni) generated, date_author, comment, psd, typ, tvanp, nlcc, dft, &
zp, etotps, ecutwfc, ecutrho, nv, lmax, mesh, nwfc, nbeta, nd, nqf, nqlc
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( generated, ionode_id )
CALL mp_bcast( date_author, ionode_id )
CALL mp_bcast( comment, ionode_id )
CALL mp_bcast( psd, ionode_id )
CALL mp_bcast( typ, ionode_id )
CALL mp_bcast( tvanp, ionode_id )
CALL mp_bcast( nlcc, ionode_id )
CALL mp_bcast( dft, ionode_id )
CALL mp_bcast( zp, ionode_id )
CALL mp_bcast( etotps, ionode_id )
CALL mp_bcast( ecutwfc, ionode_id )
CALL mp_bcast( ecutrho, ionode_id )
CALL mp_bcast( nv, ionode_id )
CALL mp_bcast( lmax, ionode_id )
CALL mp_bcast( mesh, ionode_id )
CALL mp_bcast( nwfc, ionode_id )
CALL mp_bcast( nbeta, ionode_id )
CALL mp_bcast( nd, ionode_id )
CALL mp_bcast( nqf, ionode_id )
CALL mp_bcast( nqlc, ionode_id )
IF( mesh < 0 ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong value ', 1 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( nwfc < 1 ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong value ', 2 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( nbeta < 1 ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong value ', 3 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( nqf < 1 ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong value ', 4 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( nqlc < 1 ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong value ', 5 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
! ... Check dummy variables
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( SIZE(els) < nwfc ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 1 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( SIZE(lchi) < nwfc ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 2 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( SIZE(oc) < nwfc ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 3 )
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
IF( SIZE(r) < mesh ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 4 )
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
IF( SIZE(rab) < mesh ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 5 )
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
IF( SIZE(rho_atc) < mesh ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 6 )
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
IF( SIZE(vloc) < mesh ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 7 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( SIZE(lll) < nbeta ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 8 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( SIZE(kkbeta) < nbeta ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 9 )
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
IF( ( SIZE(beta,1) < mesh ) .OR. ( SIZE(beta,2) < nbeta ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 10 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ( SIZE(dion,1) < nbeta ) .OR. ( SIZE(dion,2) < nbeta ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 11 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( SIZE(rinner) < nqlc ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 12 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ( SIZE(qqq,1) < nbeta ) .OR. ( SIZE(qqq,2) < nbeta ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 13 )
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
IF( ( SIZE(qfunc,1) < mesh ) .OR. ( SIZE(qfunc,2) < nbeta ) .OR. &
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
( SIZE(qfunc,3) < nbeta ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 14 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ( SIZE(qfcoef,1) < nqf ) .OR. ( SIZE(qfcoef,2) < nqlc ) .OR. &
( SIZE(qfcoef,3) < nbeta ) .OR. ( SIZE(qfcoef,4) < nbeta ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 15 )
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
IF( ( SIZE(chi,1) < mesh ) .OR. ( SIZE(chi,2) < nwfc ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 16 )
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
IF( SIZE(rho_at) < mesh ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 17 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
!
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
READ(iuni) els(1:nwfc), lchi(1:nwfc), jchi(1:nwfc), oc(1:nwfc), &
r(1:mesh), rab(1:mesh), &
rho_atc(1:mesh), vloc(1:mesh), lll(1:nbeta), jjj(1:nbeta), &
kkbeta(1:nbeta), &
beta(1:mesh,1:nbeta), &
dion(1:nbeta,1:nbeta), rinner(1:nqlc), qqq(1:nbeta,1:nbeta), &
qfunc(1:mesh, 1:nbeta, 1:nbeta), &
qfcoef(1:nqf, 1:nqlc, 1:nbeta, 1:nbeta), &
chi(1:mesh, 1:nwfc), rho_at(1:mesh)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
READ(iuni) idum
READ(iuni) idum
END IF
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( els(1:nwfc), ionode_id )
Several small bugs in restart, found by AdC and David Prendergast git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@948 c92efa57-630b-4861-b058-cf58834340f0
2004-06-11 00:45:00 +08:00
CALL mp_bcast( lchi(1:nwfc), ionode_id )
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
CALL mp_bcast( jchi(1:nwfc), ionode_id )
Several small bugs in restart, found by AdC and David Prendergast git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@948 c92efa57-630b-4861-b058-cf58834340f0
2004-06-11 00:45:00 +08:00
CALL mp_bcast( oc(1:nwfc), ionode_id )
CALL mp_bcast( r(1:mesh), ionode_id )
CALL mp_bcast( rab(1:mesh), ionode_id )
CALL mp_bcast( rho_atc(1:mesh), ionode_id )
CALL mp_bcast( vloc(1:mesh), ionode_id )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( lll(1:nbeta), ionode_id )
io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 23:22:24 +08:00
CALL mp_bcast( jjj(1:nbeta), ionode_id )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( kkbeta(1:nbeta), ionode_id )
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
CALL mp_bcast( beta(1:mesh,1:nbeta), ionode_id )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( dion(1:nbeta,1:nbeta), ionode_id )
CALL mp_bcast( rinner(1:nqlc), ionode_id )
CALL mp_bcast( qqq(1:nbeta,1:nbeta), ionode_id )
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
CALL mp_bcast( qfunc(1:mesh, 1:nbeta, 1:nbeta), ionode_id )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( qfcoef(1:nqf, 1:nqlc, 1:nbeta, 1:nbeta), ionode_id )
Several small bugs in restart, found by AdC and David Prendergast git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@948 c92efa57-630b-4861-b058-cf58834340f0
2004-06-11 00:45:00 +08:00
CALL mp_bcast( chi(1:mesh, 1:nwfc), ionode_id )
more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 19:58:24 +08:00
CALL mp_bcast( rho_at(1:mesh), ionode_id )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!
!
!
!=----------------------------------------------------------------------------=!
SUBROUTINE read_restart_pseudo2( iuni )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IMPLICIT NONE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite_
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
INTEGER :: ierr
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: idum
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'pseudo'
CHARACTER(LEN=20) :: section_name_
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
END IF
IF( restart_module_verbosity > 1000 ) &
Unit stdout (set in io_global.f90) is used to write on standard output instead of 6 or *. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@364 c92efa57-630b-4861-b058-cf58834340f0
2003-11-04 18:26:03 +08:00
WRITE( stdout,fmt="(3X,'W: read_restart_pseudo, pseudo not read from restart ' )")
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
! .. This subroutine write to disk variables related to the reciprocal
! .. space mesh
! .. Where:
! iuni = Restart file I/O fortran unit
! ng = number of g vectors
! bi1, bi2, bi3 = initial reciprocal space base vectors (used to determine ng)
! b1, b2, b3 = actual reciprocal space base vectors, to be used to determine
! the square modulus of G-vectors
! mill = miller index of the G-vectors
! Gx(i) = mill(1,i)*b1(1)+mill(2,i)*b2(1)+mill(3,i)*b3(1)
! Gy(i) = mill(1,i)*b1(2)+mill(2,i)*b2(2)+mill(3,i)*b3(2)
! Gz(i) = mill(1,i)*b1(3)+mill(2,i)*b2(3)+mill(3,i)*b3(3)
!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE write_restart_gvec1(iuni, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
ng, bi1, bi2, bi3, b1, b2, b3, tmill, mill )
USE io_global, ONLY: ionode
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
INTEGER, INTENT(IN) :: ng
REAL(dbl), INTENT(IN) :: bi1(3), bi2(3), bi3(3)
REAL(dbl), INTENT(IN) :: b1(3), b2(3), b3(3)
INTEGER, INTENT(IN) :: mill(:,:)
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
LOGICAL, INTENT(IN) :: tmill
File name harmonisation: filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@101 c92efa57-630b-4861-b058-cf58834340f0
2003-03-01 01:16:27 +08:00
INTEGER :: idum = 0
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: i, j
CHARACTER(LEN=30) :: sub_name = ' write_restart_gvec '
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'gvec'
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
LOGICAL :: twrite = .TRUE.
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! ... Subroutine Body
!
IF( tmill ) THEN
IF( ( SIZE(mill,1) < 3 ) .OR. ( SIZE(mill,2) < ng) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 1 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
IF( ionode ) THEN
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
WRITE(iuni) twrite, file_version, section_name
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
WRITE(iuni) ng, tmill
WRITE(iuni) bi1, bi2, bi3, b1, b2, b3
IF( tmill ) THEN
WRITE(iuni) ((mill(i,j),i=1,3),j=1,ng)
ELSE
WRITE(iuni) idum
END IF
END IF
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
SUBROUTINE write_restart_gvec2( iuni )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
USE io_global, ONLY: ionode
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IMPLICIT NONE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite = .FALSE.
File name harmonisation: filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@101 c92efa57-630b-4861-b058-cf58834340f0
2003-03-01 01:16:27 +08:00
INTEGER :: idum = 0
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'gvec'
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
WRITE(iuni) twrite, file_version, section_name
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
END IF
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE read_restart_gvec1(iuni, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
ng, bi1, bi2, bi3, b1, b2, b3, tmill, mill )
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
! .. Subroutine output:
! if tmill is true "mill" array is read from file
!
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
restart file restructure started. new hpsort that should solve the problems with the unique g vectors ordering, d1, d2, d3 eliminated from ggens of all the codes. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@253 c92efa57-630b-4861-b058-cf58834340f0
2003-06-30 22:30:44 +08:00
LOGICAL, INTENT(IN) :: tmill
INTEGER, INTENT(OUT) :: ng
REAL(dbl), INTENT(OUT) :: b1(3), b2(3), b3(3)
REAL(dbl), INTENT(OUT) :: bi1(3), bi2(3), bi3(3)
INTEGER, INTENT(OUT) :: mill(:,:)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: i, j
LOGICAL :: twrite_, tmill_
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
INTEGER :: ierr
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: idum
CHARACTER(LEN=30) :: sub_name = ' read_restart_gvec '
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'gvec'
CHARACTER(LEN=20) :: section_name_
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
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!
! ... Subroutine Body
!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
IF( .NOT. twrite_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(sub_name, ' Data Section not present in restart file ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
READ(iuni) ng, tmill_
READ(iuni) bi1, bi2, bi3, b1, b2, b3
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( ng, ionode_id )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
CALL mp_bcast( tmill_, ionode_id )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( bi1, ionode_id )
CALL mp_bcast( bi2, ionode_id )
CALL mp_bcast( bi3, ionode_id )
CALL mp_bcast( b1, ionode_id )
CALL mp_bcast( b2, ionode_id )
CALL mp_bcast( b3, ionode_id )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( tmill .AND. .NOT. tmill_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(sub_name, ' mill indexes not present in restart file ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( tmill ) THEN
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ( SIZE( mill, 2) < ng ) .OR. ( SIZE( mill, 1 ) < 3 ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(sub_name, ' mill array too small ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
READ(iuni) ( ( mill( i, j ), i = 1, 3 ), j = 1, ng )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
CALL mp_bcast( mill, ionode_id )
ELSE
IF( ionode ) THEN
READ(iuni) idum
END IF
END IF
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!
!
!
!=----------------------------------------------------------------------------=!
SUBROUTINE read_restart_gvec2( iuni )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IMPLICIT NONE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite_
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
INTEGER :: ierr
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: idum
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'gvec'
CHARACTER(LEN=20) :: section_name_
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
END IF
IF( restart_module_verbosity > 1000 ) &
Unit stdout (set in io_global.f90) is used to write on standard output instead of 6 or *. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@364 c92efa57-630b-4861-b058-cf58834340f0
2003-11-04 18:26:03 +08:00
WRITE( stdout,fmt="(3X,'W: read_restart_gvec, data not read from restart ' )")
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!
!
!
!=----------------------------------------------------------------------------=!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
! .. This subroutine write to disk variables related to a single k point
! .. Where:
! iuni = Restart file I/O fortran unit
! ngwk = number of wavefunctions G vectors, for this k point
! igk(.) = for each G+k, igk is the index of the G vectors
! xk(.) = k point coordinate
! wk = k point weight
- fix io_base bug with array tetra - added to CPV the string dynimics as implemented by Yosuke (not fully tested yet) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1024 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 02:12:51 +08:00
SUBROUTINE write_restart_gkvec1(iuni, ik, nk, ngwk, xk, wk, isk)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
USE io_global, ONLY: ionode
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
! ... INTEGER, INTENT(IN) :: igk(:)
- fix io_base bug with array tetra - added to CPV the string dynimics as implemented by Yosuke (not fully tested yet) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1024 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 02:12:51 +08:00
INTEGER, INTENT(IN) :: ik, nk, ngwk, isk
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
REAL(dbl), INTENT(IN) :: xk(3)
REAL(dbl), INTENT(IN) :: wk
File name harmonisation: filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@101 c92efa57-630b-4861-b058-cf58834340f0
2003-03-01 01:16:27 +08:00
INTEGER :: i, idum = 0
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'gkvec'
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
- fix io_base bug with array tetra - added to CPV the string dynimics as implemented by Yosuke (not fully tested yet) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1024 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 02:12:51 +08:00
INTEGER :: ised( 4 )
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
LOGICAL :: twrite = .TRUE.
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
WRITE(iuni) twrite, file_version, section_name
- fix io_base bug with array tetra - added to CPV the string dynimics as implemented by Yosuke (not fully tested yet) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1024 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 02:12:51 +08:00
WRITE(iuni) ik, nk, ngwk, ised(1:4), isk
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
WRITE(iuni) (xk(i),i=1,3), wk
WRITE(iuni) idum ! (igk(i),i=1,ngwk)
END IF
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
SUBROUTINE write_restart_gkvec2(iuni)
USE io_global, ONLY: ionode
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite = .FALSE.
File name harmonisation: filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@101 c92efa57-630b-4861-b058-cf58834340f0
2003-03-01 01:16:27 +08:00
INTEGER :: idum = 0
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'gkvec'
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
WRITE(iuni) twrite, file_version, section_name
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
END IF
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE read_restart_gkvec1(iuni, &
- fix io_base bug with array tetra - added to CPV the string dynimics as implemented by Yosuke (not fully tested yet) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1024 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 02:12:51 +08:00
ik, nk, ngwk, xk, wk, isk )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
! ... INTEGER, INTENT(INOUT) :: igk(:)
- fix io_base bug with array tetra - added to CPV the string dynimics as implemented by Yosuke (not fully tested yet) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1024 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 02:12:51 +08:00
INTEGER, INTENT(OUT) :: ngwk, ik, nk, isk
restart file restructure started. new hpsort that should solve the problems with the unique g vectors ordering, d1, d2, d3 eliminated from ggens of all the codes. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@253 c92efa57-630b-4861-b058-cf58834340f0
2003-06-30 22:30:44 +08:00
REAL(dbl), INTENT(OUT) :: xk(3)
REAL(dbl), INTENT(OUT) :: wk
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
- fix io_base bug with array tetra - added to CPV the string dynimics as implemented by Yosuke (not fully tested yet) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1024 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 02:12:51 +08:00
INTEGER :: ised( 4 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: i
INTEGER :: idum, nigk
LOGICAL :: twrite_
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
INTEGER :: ierr
CHARACTER(LEN=20) :: section_name = 'gkvec'
CHARACTER(LEN=20) :: section_name_
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! ... Subroutine Body
!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
IF( .NOT. twrite_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(' read_restart_gkvec ',' Data Section not present in restart file ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
- fix io_base bug with array tetra - added to CPV the string dynimics as implemented by Yosuke (not fully tested yet) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1024 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 02:12:51 +08:00
READ(iuni) ik, nk, ngwk, ised( 1 : 4 ), isk
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
READ(iuni) ( xk ( i ), i = 1, 3 ), wk
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( ngwk, ionode_id )
- fix io_base bug with array tetra - added to CPV the string dynimics as implemented by Yosuke (not fully tested yet) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1024 c92efa57-630b-4861-b058-cf58834340f0
2004-06-30 02:12:51 +08:00
CALL mp_bcast( ised, ionode_id )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( ik, ionode_id )
CALL mp_bcast( isk, ionode_id )
CALL mp_bcast( nk, ionode_id )
CALL mp_bcast( xk, ionode_id )
CALL mp_bcast( wk, ionode_id )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
READ(iuni) idum ! .. (igk_(i),i=1,ngwk_)
END IF
! .. CALL mp_bcast( igk_, ionode_id )
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
SUBROUTINE read_restart_gkvec2(iuni)
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IMPLICIT NONE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite_
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
INTEGER :: ierr
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: idum
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'gkvec'
CHARACTER(LEN=20) :: section_name_
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
END IF
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( restart_module_verbosity > 1000 ) &
Unit stdout (set in io_global.f90) is used to write on standard output instead of 6 or *. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@364 c92efa57-630b-4861-b058-cf58834340f0
2003-11-04 18:26:03 +08:00
WRITE( stdout,fmt="(3X,'W: read_restart_gkvec, xdim not read from restart ' )")
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
! .. This subroutine write to disk variable related to the simulation cell
! .. Where:
! iuni = Restart file I/O fortran unit
! ibrav = index of the bravais lattice
! celldm = starting values used to generate the crystal
! ht0 = cell parameters at simulation time "t"
! htm = cell parameters at simulation time "t-dt"
! htm2 = cell parameters at simulation time "t-2*dt"
! xnosp = nose thermostat variable at simulation time "t+dt"
! xnos0 = nose thermostat variable at simulation time "t"
! xnosm = nose thermostat variable at simulation time "t-dt"
! xnosm2 = nose thermostat variable at simulation time "t-2*dt"
!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE write_restart_cell1( iuni, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
ibrav, celldm, ht0, htm, htm2, htvel, xnosp, xnos0, xnosm, xnosm2)
USE io_global, ONLY: ionode
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
INTEGER, INTENT(IN) :: ibrav
REAL(dbl), INTENT(IN) :: celldm(6)
REAL(dbl), INTENT(IN) :: ht0(3,3)
REAL(dbl), INTENT(IN) :: htm(3,3)
REAL(dbl), INTENT(IN) :: htm2(3,3)
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
REAL(dbl), INTENT(IN) :: htvel(3,3)
REAL(dbl), INTENT(IN) :: xnosp(3,3)
REAL(dbl), INTENT(IN) :: xnos0(3,3)
REAL(dbl), INTENT(IN) :: xnosm(3,3)
REAL(dbl), INTENT(IN) :: xnosm2(3,3)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: i
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'cell'
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
LOGICAL :: twrite = .TRUE.
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! ... Subroutine Body
!
IF( ionode ) THEN
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
WRITE(iuni) twrite, file_version, section_name
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
WRITE(iuni) ibrav, (celldm(i), i=1,6)
WRITE(iuni) ht0, htm, htm2, htvel
WRITE(iuni) xnosp, xnos0, xnosm, xnosm2
END IF
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
SUBROUTINE write_restart_cell2(iuni)
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite = .FALSE.
File name harmonisation: filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@101 c92efa57-630b-4861-b058-cf58834340f0
2003-03-01 01:16:27 +08:00
INTEGER :: idum = 0
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'cell'
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
WRITE(iuni) twrite, file_version, section_name
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
END IF
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE read_restart_cell1( iuni, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
ibrav, celldm, ht0, htm, htm2, htvel, xnosp, xnos0, xnosm, xnosm2)
!
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
restart file restructure started. new hpsort that should solve the problems with the unique g vectors ordering, d1, d2, d3 eliminated from ggens of all the codes. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@253 c92efa57-630b-4861-b058-cf58834340f0
2003-06-30 22:30:44 +08:00
INTEGER, INTENT(OUT) :: ibrav
REAL(dbl), INTENT(OUT) :: celldm(6)
REAL(dbl), INTENT(OUT) :: ht0(3,3)
REAL(dbl), INTENT(OUT) :: htm(3,3)
REAL(dbl), INTENT(OUT) :: htm2(3,3)
REAL(dbl), INTENT(OUT) :: htvel(3,3)
REAL(dbl), INTENT(OUT) :: xnosp(3,3)
REAL(dbl), INTENT(OUT) :: xnos0(3,3)
REAL(dbl), INTENT(OUT) :: xnosm(3,3)
REAL(dbl), INTENT(OUT) :: xnosm2(3,3)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: i
LOGICAL :: twrite_
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
INTEGER :: ierr
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: idum
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'cell'
CHARACTER(LEN=20) :: section_name_
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! ... Subroutine Body
!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
IF( .NOT. twrite_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(' read_restart_cell ', ' Section not present in restart file ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
READ(iuni) ibrav, ( celldm(i), i = 1, 6 )
READ(iuni) ht0, htm, htm2, htvel
READ(iuni) xnosp, xnos0, xnosm, xnosm2
END IF
CALL mp_bcast( ibrav, ionode_id )
CALL mp_bcast( celldm, ionode_id )
CALL mp_bcast( ht0, ionode_id )
CALL mp_bcast( htm, ionode_id )
CALL mp_bcast( htm2, ionode_id )
CALL mp_bcast( htvel, ionode_id )
CALL mp_bcast( xnosp, ionode_id )
CALL mp_bcast( xnos0, ionode_id )
CALL mp_bcast( xnosm, ionode_id )
CALL mp_bcast( xnosm2, ionode_id )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
SUBROUTINE read_restart_cell2(iuni)
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite_
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
INTEGER :: ierr
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: idum
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'cell'
CHARACTER(LEN=20) :: section_name_
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
END IF
IF( restart_module_verbosity > 1000 ) &
Unit stdout (set in io_global.f90) is used to write on standard output instead of 6 or *. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@364 c92efa57-630b-4861-b058-cf58834340f0
2003-11-04 18:26:03 +08:00
WRITE( stdout,fmt="(3X,'W: read_restart_cell, xdim not read from restart ' )")
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
! .. This subroutine write to disk variable related to the ion types
! .. positions, and velocities
! .. Where:
! iuni = Restart file I/O fortran unit
!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE write_restart_ions1(iuni, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
label, tscal, stau0, svel0, staum, svelm, taui, fion, &
cdmi, nat, ntyp, ityp, na, mass, xnosp, xnos0, xnosm, xnosm2)
!
USE io_global, ONLY: ionode
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: iuni
LOGICAL, INTENT(IN) :: tscal
CHARACTER(LEN=*), INTENT(IN) :: label(:)
REAL(dbl), INTENT(IN) :: stau0(:,:)
REAL(dbl), INTENT(IN) :: svel0(:,:)
REAL(dbl), INTENT(IN) :: staum(:,:)
REAL(dbl), INTENT(IN) :: svelm(:,:)
REAL(dbl), INTENT(IN) :: taui(:,:)
REAL(dbl), INTENT(IN) :: fion(:,:)
REAL(dbl), INTENT(IN) :: cdmi(:)
INTEGER, INTENT(IN) :: nat
INTEGER, INTENT(IN) :: ntyp
INTEGER, INTENT(IN) :: ityp(:)
INTEGER, INTENT(IN) :: na(:)
REAL(dbl), INTENT(IN) :: mass(:)
REAL(dbl), INTENT(IN) :: xnosp
REAL(dbl), INTENT(IN) :: xnos0
REAL(dbl), INTENT(IN) :: xnosm
REAL(dbl), INTENT(IN) :: xnosm2
INTEGER :: i,j
CHARACTER(LEN=4) :: label_(ntyp)
CHARACTER(LEN=30) :: sub_name = ' write_restart_ions '
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'ions'
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
LOGICAL :: twrite = .TRUE.
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! ... Subroutine Body
!
IF( SIZE( label ) < ntyp ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 1 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( SIZE( ityp ) < nat ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 2 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( SIZE( na ) < ntyp ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 3 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( SIZE( mass ) < ntyp ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 4 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ( SIZE( stau0, 1 ) < 3 ) .OR. ( SIZE( stau0, 2 ) < nat ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 5 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ( SIZE( svel0, 1 ) < 3 ) .OR. ( SIZE( svel0, 2 ) < nat ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 6 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ( SIZE( staum, 1 ) < 3 ) .OR. ( SIZE( staum, 2 ) < nat ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 7 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ( SIZE( svelm, 1 ) < 3 ) .OR. ( SIZE( svelm, 2 ) < nat ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 8 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ( SIZE( taui, 1 ) < 3 ) .OR. ( SIZE( taui, 2 ) < nat ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 9 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ( SIZE( fion, 1 ) < 3 ) .OR. ( SIZE( fion, 2 ) < nat ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 10 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( SIZE( cdmi ) < 3 ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 11 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
label_ = label(1:ntyp)
IF( ionode ) THEN
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
WRITE(iuni) twrite, file_version, section_name
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
WRITE(iuni) nat, ntyp, tscal
WRITE(iuni) (ityp(i),i=1,nat), (na(i),i=1,ntyp), (label_(i),i=1,ntyp)
WRITE(iuni) (mass(i),i=1,ntyp)
WRITE(iuni) ((stau0(i,j),i=1,3),j=1,nat)
WRITE(iuni) ((svel0(i,j),i=1,3),j=1,nat)
WRITE(iuni) ((staum(i,j),i=1,3),j=1,nat)
WRITE(iuni) ((svelm(i,j),i=1,3),j=1,nat)
WRITE(iuni) ((taui(i,j),i=1,3),j=1,nat)
WRITE(iuni) ((fion(i,j),i=1,3),j=1,nat)
WRITE(iuni) (cdmi(i),i=1,3)
WRITE(iuni) xnosp, xnos0, xnosm, xnosm2
END IF
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
SUBROUTINE write_restart_ions2(iuni)
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite = .FALSE.
File name harmonisation: filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@101 c92efa57-630b-4861-b058-cf58834340f0
2003-03-01 01:16:27 +08:00
INTEGER :: idum = 0
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'ions'
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
WRITE(iuni) twrite, file_version, section_name
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
END IF
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE read_restart_ions1(iuni, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
label, tscal, stau0, svel0, staum, svelm, taui, fion, &
cdmi, nat, ntyp, ityp, na, mass, xnosp, xnos0, xnosm, xnosm2)
!
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: iuni
LOGICAL, INTENT(OUT) :: tscal
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CHARACTER(LEN=*), INTENT(OUT) :: label(:)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
REAL(dbl), INTENT(OUT) :: stau0(:,:)
REAL(dbl), INTENT(OUT) :: svel0(:,:)
REAL(dbl), INTENT(OUT) :: staum(:,:)
REAL(dbl), INTENT(OUT) :: svelm(:,:)
REAL(dbl), INTENT(OUT) :: taui(:,:)
REAL(dbl), INTENT(OUT) :: fion(:,:)
REAL(dbl), INTENT(OUT) :: cdmi(:)
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
INTEGER, INTENT(OUT) :: nat
INTEGER, INTENT(OUT) :: ntyp
INTEGER, INTENT(OUT) :: ityp(:)
INTEGER, INTENT(OUT) :: na(:)
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
REAL(dbl), INTENT(OUT) :: mass(:)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
REAL(dbl), INTENT(OUT) :: xnosp
REAL(dbl), INTENT(OUT) :: xnos0
REAL(dbl), INTENT(OUT) :: xnosm
REAL(dbl), INTENT(OUT) :: xnosm2
INTEGER :: i, j
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
CHARACTER(LEN=4) :: label_( nsx )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
LOGICAL :: twrite_
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
INTEGER :: ierr
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: idum
CHARACTER(LEN=30) :: sub_name = ' read_restart_ions '
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'ions'
CHARACTER(LEN=20) :: section_name_
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! ... Subroutine Body
!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
IF( .NOT. twrite_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(' read_restart_ions ',' Data Section not present in restart file ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
READ(iuni) nat, ntyp, tscal
END IF
CALL mp_bcast(nat, ionode_id)
CALL mp_bcast(ntyp, ionode_id)
CALL mp_bcast(tscal, ionode_id)
IF( ntyp > SIZE( na ) ) &
CALL errore( ' read_restart_ions ', ' too many types ', ntyp )
IF( nat > SIZE( ityp ) ) &
CALL errore( ' read_restart_ions ', ' too many atoms ', nat )
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
IF( ( SIZE( label ) < ntyp ) .OR. ( SIZE( label_ ) < ntyp ) ) &
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL errore( sub_name, ' wrong size for label ', 1 )
IF( SIZE( mass ) < ntyp ) &
CALL errore( sub_name, ' wrong size for mass ', 4 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
READ(iuni) ( ityp(i), i = 1, nat ), ( na(i), i = 1, ntyp ), ( label_(i), i = 1, ntyp )
READ(iuni) ( mass(i), i = 1, ntyp )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( ityp , ionode_id )
CALL mp_bcast( na , ionode_id )
restart file restructure started. new hpsort that should solve the problems with the unique g vectors ordering, d1, d2, d3 eliminated from ggens of all the codes. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@253 c92efa57-630b-4861-b058-cf58834340f0
2003-06-30 22:30:44 +08:00
CALL mp_bcast( label_ , ionode_id )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( mass , ionode_id )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
label( 1 : ntyp ) = label_( 1 : ntyp )
IF( ( SIZE( stau0, 1 ) < 3 ) .OR. ( SIZE( stau0, 2 ) < nat ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 5 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ( SIZE( svel0, 1 ) < 3 ) .OR. ( SIZE( svel0, 2 ) < nat ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 6 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ( SIZE( staum, 1 ) < 3 ) .OR. ( SIZE( staum, 2 ) < nat ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 7 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ( SIZE( svelm, 1 ) < 3 ) .OR. ( SIZE( svelm, 2 ) < nat ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 8 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ( SIZE( taui, 1 ) < 3 ) .OR. ( SIZE( taui, 2 ) < nat ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 9 )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ( SIZE( fion, 1 ) < 3 ) .OR. ( SIZE( fion, 2 ) < nat ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 10 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( SIZE( cdmi ) < 3 ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( sub_name, ' wrong size ', 11 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
READ(iuni) ( ( stau0(i,j), i = 1, 3 ), j = 1, nat )
READ(iuni) ( ( svel0(i,j), i = 1, 3 ), j = 1, nat )
READ(iuni) ( ( staum(i,j), i = 1, 3 ), j = 1, nat )
READ(iuni) ( ( svelm(i,j), i = 1, 3 ), j = 1, nat )
READ(iuni) ( ( taui(i,j), i = 1, 3 ), j = 1, nat )
READ(iuni) ( ( fion(i,j), i = 1, 3 ), j = 1, nat )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
CALL mp_bcast(stau0, ionode_id)
CALL mp_bcast(svel0, ionode_id)
CALL mp_bcast(staum, ionode_id)
CALL mp_bcast(svelm, ionode_id)
CALL mp_bcast(taui, ionode_id)
CALL mp_bcast(fion, ionode_id)
IF( ionode ) THEN
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
READ(iuni) ( cdmi(i), i = 1, 3 )
READ(iuni) xnosp, xnos0, xnosm, xnosm2
END IF
CALL mp_bcast(cdmi, ionode_id)
CALL mp_bcast(xnosp, ionode_id)
CALL mp_bcast(xnos0, ionode_id)
CALL mp_bcast(xnosm, ionode_id)
CALL mp_bcast(xnosm2, ionode_id)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
SUBROUTINE read_restart_ions2(iuni)
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite_
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
INTEGER :: ierr
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: idum
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'ions'
CHARACTER(LEN=20) :: section_name_
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
END IF
IF( restart_module_verbosity > 1000 ) &
Unit stdout (set in io_global.f90) is used to write on standard output instead of 6 or *. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@364 c92efa57-630b-4861-b058-cf58834340f0
2003-11-04 18:26:03 +08:00
WRITE( stdout,fmt="(3X,'W: read_restart_ions, Data Section not read from restart ' )")
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
! .. This subroutine write to disk variable related to electronic band
! .. structure (NOT the wavefunctions)
! .. Where:
! iuni = Restart file I/O fortran unit
!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE write_restart_electrons1( iuni, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
occ, occm, tocc, lambda, lambdam, ldim, tlam, nbnd, ispin, nspin, ik, nk, nel, nelu, &
neld, xnosp, xnos0, xnosm, xnosm2, ef, teig, eig, weig)
!
USE io_global, ONLY: ionode, ionode_id
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: iuni
REAL(dbl), INTENT(IN) :: occ(:)
REAL(dbl), INTENT(IN) :: occm(:)
REAL(dbl), INTENT(IN) :: lambda(:,:)
REAL(dbl), INTENT(IN) :: lambdam(:,:)
REAL(dbl), INTENT(IN) :: eig(:)
REAL(dbl), INTENT(IN) :: weig(:)
LOGICAL, INTENT(IN) :: tocc, tlam, teig
INTEGER, INTENT(IN) :: nbnd, ldim
INTEGER, INTENT(IN) :: ispin
INTEGER, INTENT(IN) :: nspin
INTEGER, INTENT(IN) :: ik
INTEGER, INTENT(IN) :: nk
REAL(dbl), INTENT(IN) :: nel
INTEGER, INTENT(IN) :: nelu
INTEGER, INTENT(IN) :: neld
REAL(dbl), INTENT(IN) :: xnosp
REAL(dbl), INTENT(IN) :: xnos0
REAL(dbl), INTENT(IN) :: xnosm
REAL(dbl), INTENT(IN) :: xnosm2
REAL(dbl), INTENT(IN) :: ef
File name harmonisation: filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@101 c92efa57-630b-4861-b058-cf58834340f0
2003-03-01 01:16:27 +08:00
INTEGER :: i, l, idum = 0
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
CHARACTER(LEN=30) :: sub_name = ' write_restart_electrons '
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'electrons'
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
LOGICAL :: twrite = .TRUE.
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! ... Subroutine Body
!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
IF( ionode ) WRITE(iuni) twrite, file_version, section_name
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) WRITE(iuni) nbnd, ispin, nspin, ik, nk, nel, nelu, neld, ldim
IF( ionode ) WRITE(iuni) tocc
IF( tocc ) THEN
IF( SIZE( occ ) < nbnd ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(sub_name, ' wrong size ', 1 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( SIZE( occm ) < nbnd ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(sub_name, ' wrong size ', 2 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) WRITE(iuni) (occ(i),i=1,nbnd)
IF( ionode ) WRITE(iuni) (occm(i),i=1,nbnd)
ELSE
IF( ionode ) WRITE(iuni) idum
IF( ionode ) WRITE(iuni) idum
END IF
IF( ionode ) WRITE(iuni) tlam
IF( tlam ) THEN
IF( ( SIZE( lambda, 1 ) < ldim ) .OR. ( SIZE( lambda, 2 ) < ldim ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(sub_name, ' wrong size ', 3 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ( SIZE( lambdam, 1 ) < ldim ) .OR. ( SIZE( lambdam, 2 ) < ldim ) ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(sub_name, ' wrong size ', 4 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) WRITE(iuni) ((lambda(l,i),l=1,ldim),i=1,ldim)
IF( ionode ) WRITE(iuni) ((lambdam(l,i),l=1,ldim),i=1,ldim)
ELSE
IF( ionode ) WRITE(iuni) idum
IF( ionode ) WRITE(iuni) idum
END IF
IF( ionode ) WRITE(iuni) xnosp, xnos0, xnosm, xnosm2
IF( ionode ) WRITE(iuni) ef
IF( ionode ) WRITE(iuni) teig
IF( teig ) THEN
IF( SIZE( eig ) < nbnd ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(sub_name, ' wrong size ', 5 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( SIZE( weig ) < nbnd ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(sub_name, ' wrong size ', 6 )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) WRITE(iuni) (eig(i),i=1,nbnd)
IF( ionode ) WRITE(iuni) (weig(i),i=1,nbnd)
ELSE
IF( ionode ) WRITE(iuni) idum
IF( ionode ) WRITE(iuni) idum
END IF
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
SUBROUTINE write_restart_electrons2(iuni)
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite = .FALSE.
File name harmonisation: filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@101 c92efa57-630b-4861-b058-cf58834340f0
2003-03-01 01:16:27 +08:00
INTEGER :: idum = 0
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'electrons'
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
WRITE(iuni) twrite, file_version, section_name
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
END IF
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE read_restart_electrons1( iuni, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
occ, occm, tocc, lambda, lambdam, ldim, tlam, nbnd, ispin, nspin, ik, nk, nel, nelu, &
neld, xnosp, xnos0, xnosm, xnosm2, ef, teig, eig, weig)
! .. Subroutine output:
! if tocc is true then "occ" and "occm" are overwritten
! if tlam is true then "lambda" and "lambdam" are overwritten
! if teig is true then "eig" and "weig" are overwritten
!
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: iuni
REAL(dbl), INTENT(OUT) :: occ(:)
REAL(dbl), INTENT(OUT) :: occm(:)
REAL(dbl), INTENT(OUT) :: eig(:)
REAL(dbl), INTENT(OUT) :: weig(:)
REAL(dbl), INTENT(OUT) :: lambda(:,:)
REAL(dbl), INTENT(OUT) :: lambdam(:,:)
restart file restructure started. new hpsort that should solve the problems with the unique g vectors ordering, d1, d2, d3 eliminated from ggens of all the codes. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@253 c92efa57-630b-4861-b058-cf58834340f0
2003-06-30 22:30:44 +08:00
INTEGER, INTENT(OUT) :: ldim
INTEGER, INTENT(OUT) :: nbnd
INTEGER, INTENT(OUT) :: ispin
INTEGER, INTENT(OUT) :: nspin
INTEGER, INTENT(OUT) :: ik
INTEGER, INTENT(OUT) :: nk
REAL(dbl), INTENT(OUT) :: nel
INTEGER, INTENT(OUT) :: nelu
INTEGER, INTENT(OUT) :: neld
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
REAL(dbl), INTENT(OUT) :: xnosp
REAL(dbl), INTENT(OUT) :: xnos0
REAL(dbl), INTENT(OUT) :: xnosm
REAL(dbl), INTENT(OUT) :: xnosm2
LOGICAL, INTENT(IN) :: tocc, tlam, teig
restart file restructure started. new hpsort that should solve the problems with the unique g vectors ordering, d1, d2, d3 eliminated from ggens of all the codes. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@253 c92efa57-630b-4861-b058-cf58834340f0
2003-06-30 22:30:44 +08:00
REAL(dbl), INTENT(OUT) :: ef
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
INTEGER :: i, j, k, l
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
LOGICAL :: tocc_, tlam_, teig_
INTEGER :: idum
LOGICAL :: twrite_
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
INTEGER :: ierr
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
CHARACTER(LEN=30) :: sub_name = ' read_restart_electrons '
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'electrons'
CHARACTER(LEN=20) :: section_name_
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! ... Subroutine Body
!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
restart file restructure started. new hpsort that should solve the problems with the unique g vectors ordering, d1, d2, d3 eliminated from ggens of all the codes. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@253 c92efa57-630b-4861-b058-cf58834340f0
2003-06-30 22:30:44 +08:00
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
IF( .NOT. twrite_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(' read_restart_electrons ',' Data Section not present in restart file ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ionode ) READ(iuni) nbnd, ispin, nspin, ik, nk, nel, nelu, neld, ldim
restart file restructure started. new hpsort that should solve the problems with the unique g vectors ordering, d1, d2, d3 eliminated from ggens of all the codes. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@253 c92efa57-630b-4861-b058-cf58834340f0
2003-06-30 22:30:44 +08:00
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( nbnd, ionode_id)
CALL mp_bcast( ispin, ionode_id)
CALL mp_bcast( nspin, ionode_id)
CALL mp_bcast( ik, ionode_id)
CALL mp_bcast( nk, ionode_id)
CALL mp_bcast( nel, ionode_id)
CALL mp_bcast( nelu, ionode_id)
CALL mp_bcast( neld, ionode_id)
CALL mp_bcast( ldim, ionode_id)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! .. Manage occ and occm
IF( ionode ) READ(iuni) tocc_
CALL mp_bcast( tocc_, ionode_id)
IF( tocc .AND. .NOT. tocc_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( ' read_restart_electrons ',' occupation number not present in restart ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( tocc ) THEN
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( nbnd > SIZE( occ ) ) &
CALL errore( ' read_restart_electrons ',' wrong dimensions for occ ', 1)
IF( nbnd > SIZE( occm ) ) &
CALL errore( ' read_restart_electrons ',' wrong dimensions for occm ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ionode ) READ(iuni) ( occ(i), i = 1, nbnd )
CALL mp_bcast( occ, ionode_id )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ionode ) READ(iuni) ( occm(i), i = 1, nbnd )
CALL mp_bcast( occm, ionode_id )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
ELSE
IF( ionode ) READ(iuni) idum
IF( ionode ) READ(iuni) idum
END IF
! .. Manage lambda and lambdam
IF( ionode ) READ(iuni) tlam_
CALL mp_bcast( tlam_, ionode_id)
IF( tlam .AND. .NOT. tlam_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( ' read_restart_electrons ',' lambda matrix not present in restart ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( tlam ) THEN
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ldim > SIZE( lambda, 1 ) .OR. ldim > SIZE( lambda, 2 ) ) &
CALL errore( ' read_restart_electrons ',' wrong dimensions for lambda ', 1)
IF( ldim > SIZE( lambdam, 1 ) .OR. ldim > SIZE( lambdam, 2 ) ) &
CALL errore( ' read_restart_electrons ',' wrong dimensions for lambdam ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ionode ) READ(iuni) ( ( lambda(l,i), l = 1, ldim ), i = 1, ldim )
CALL mp_bcast( lambda, ionode_id)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ionode ) READ(iuni) ( ( lambdam(l,i), l = 1, ldim ), i = 1, ldim )
CALL mp_bcast( lambdam, ionode_id)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
ELSE
IF( ionode ) READ(iuni) idum
IF( ionode ) READ(iuni) idum
END IF
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ionode ) READ(iuni) xnosp, xnos0, xnosm, xnosm2
IF( ionode ) READ(iuni) ef
CALL mp_bcast( xnosp, ionode_id)
CALL mp_bcast( xnos0, ionode_id)
CALL mp_bcast( xnosm, ionode_id)
CALL mp_bcast( xnosm2, ionode_id)
CALL mp_bcast( ef, ionode_id )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) READ(iuni) teig_
CALL mp_bcast( teig_, ionode_id)
IF( teig .AND. .NOT. teig_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore( ' read_restart_electrons ',' occupation number not present in restart ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( teig ) THEN
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( nbnd > SIZE( eig ) ) &
CALL errore( ' read_restart_electrons ',' wrong dimensions for eig ', 1)
IF( nbnd > SIZE( weig ) ) &
CALL errore( ' read_restart_electrons ',' wrong dimensions for weig ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ionode ) READ(iuni) ( eig(i), i = 1, nbnd )
CALL mp_bcast( eig, ionode_id )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ionode ) READ(iuni) ( weig(i), i = 1, nbnd )
CALL mp_bcast( weig, ionode_id )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
ELSE
IF( ionode ) READ(iuni) idum
IF( ionode ) READ(iuni) idum
END IF
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
SUBROUTINE read_restart_electrons2(iuni)
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite_
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
INTEGER :: ierr
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: idum
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'electrons'
CHARACTER(LEN=20) :: section_name_
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
END IF
IF( restart_module_verbosity > 1000 ) &
Unit stdout (set in io_global.f90) is used to write on standard output instead of 6 or *. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@364 c92efa57-630b-4861-b058-cf58834340f0
2003-11-04 18:26:03 +08:00
WRITE( stdout,fmt="(3X,'W: read_restart_electrons, Data Sections not read from restart ' )")
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
! .. This subroutine write wavefunctions to the disk
! .. Where:
! iuni = Restart file I/O fortran unit
!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE write_restart_wfc1(iuni, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
ik, nk, kunit, ispin, nspin, scal, wf0, t0, wfm, tm, ngw, nbnd, igl, ngwl )
!
USE mp_wave
USE mp, ONLY: mp_sum, mp_get, mp_bcast, mp_max
USE mp_global, ONLY: mpime, nproc, root, me_pool, my_pool_id, &
1) An experimental parallelization of NEB images has been implemented. This required a deep modification of the parallelism in PWscf: there are two new communicators (intra_image_comm and inter_image_comm) and the existing "pool" communicators (intra_pool_comm and inter_pool_comm) are now vectors of length given by the number of parallel images. #ifdef __PARA is no longer needed because all "parallel" variables are always initialized for a serial run and all parallel routines are, in the case of a serial run, dummy routines. The wrappers to MPI routines used only by PWscf are in the PW/para.f90 file. The others (mp_***) are in the Modules/mp.f90. All explicit referencies to mpif.h should be replaced by an "USE parallel_include" (in a serial run parallel_include is simply a dummy module). 2) The extrapolation of both potential and wavefunctions has been rewritten in order to be smarter than before: on the basis of the required extrapolation order, on the basis of the history and on the basis of which files are really present on the disk, the algorithm chooses the extrapolation order. All the algorithms in which ions are moved can use the extrapolation. These are both unstable features: I need the help of everybody to test them. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@742 c92efa57-630b-4861-b058-cf58834340f0
2004-03-24 17:36:50 +08:00
nproc_pool, intra_pool_comm, root_pool, my_image_id
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
USE io_global, ONLY: ionode, ionode_id
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: iuni
INTEGER, INTENT(IN) :: ik, nk, kunit, ispin, nspin
COMPLEX(dbl), INTENT(IN) :: wf0(:,:)
COMPLEX(dbl), INTENT(IN) :: wfm(:,:)
INTEGER, INTENT(IN) :: ngw !
INTEGER, INTENT(IN) :: nbnd
INTEGER, INTENT(IN) :: ngwl
INTEGER, INTENT(IN) :: igl(:)
REAL(dbl), INTENT(IN) :: scal
LOGICAL, INTENT(IN) :: t0, tm
File name harmonisation: filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@101 c92efa57-630b-4861-b058-cf58834340f0
2003-03-01 01:16:27 +08:00
INTEGER :: i, j, ierr, idum = 0
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: nkl, nkr, nkbl, iks, ike, nkt, ikt, igwx
INTEGER :: npool, ipmask( nproc ), ipsour
COMPLEX(dbl), ALLOCATABLE :: wtmp(:)
INTEGER, ALLOCATABLE :: igltot(:)
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'wfc'
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
LOGICAL :: twrite = .TRUE.
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! ... Subroutine Body
!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
IF( ionode ) WRITE(iuni) twrite, file_version, section_name
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
! set working variables for k point index (ikt) and k points number (nkt)
ikt = ik
nkt = nk
! find out the number of pools
npool = nproc / nproc_pool
! find out number of k points blocks
nkbl = nkt / kunit
! k points per pool
nkl = kunit * ( nkbl / npool )
! find out the reminder
nkr = ( nkt - nkl * npool ) / kunit
! Assign the reminder to the first nkr pools
IF( my_pool_id < nkr ) nkl = nkl + kunit
! find out the index of the first k point in this pool
iks = nkl * my_pool_id + 1
IF( my_pool_id >= nkr ) iks = iks + nkr * kunit
! find out the index of the last k point in this pool
ike = iks + nkl - 1
ipmask = 0
ipsour = ionode_id
! find out the index of the processor which collect the data in the pool of ik
IF( npool > 1 ) THEN
IF( ( ikt >= iks ) .AND. ( ikt <= ike ) ) THEN
IF( me_pool == root_pool ) ipmask( mpime + 1 ) = 1
END IF
CALL mp_sum( ipmask )
DO i = 1, nproc
IF( ipmask(i) == 1 ) ipsour = ( i - 1 )
END DO
END IF
igwx = 0
ierr = 0
IF( ( ikt >= iks ) .AND. ( ikt <= ike ) ) THEN
IF( ngwl > SIZE( igl ) ) THEN
ierr = 1
ELSE
igwx = MAXVAL( igl(1:ngwl) )
END IF
END IF
! get the maximum index within the pool
!
The array of communicators was non necessary (thanks to SdG): removed everywhere. Fixed a serious bug in para.f90 (introduced in the last commit). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@744 c92efa57-630b-4861-b058-cf58834340f0
2004-03-25 00:30:44 +08:00
CALL mp_max( igwx, intra_pool_comm )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
! now notify all procs if an error has been found
!
CALL mp_max( ierr )
IF( ierr > 0 ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(' write_restart_wfc ',' wrong size ngl ', ierr )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ipsour /= ionode_id ) THEN
CALL mp_get( igwx, igwx, mpime, ionode_id, ipsour, 1 )
END IF
IF( ionode ) WRITE(iuni) ngw, nbnd, ik, nk, kunit, ispin, nspin, scal
IF( ionode ) WRITE(iuni) igwx
The array of communicators was non necessary (thanks to SdG): removed everywhere. Fixed a serious bug in para.f90 (introduced in the last commit). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@744 c92efa57-630b-4861-b058-cf58834340f0
2004-03-25 00:30:44 +08:00
! write(200+mpime+ik*10,*) mpime, nproc, root, me_pool, my_pool_id, nproc_pool, intra_pool_comm, root_pool, npool
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
! write(200+mpime+ik*10,*) ngwl, nkbl, kunit, iks, ike, ngw, nbnd, ik, nk, kunit, ispin, nspin, scal, igwx, ierr
! close(200+mpime+ik*10)
ALLOCATE( wtmp( MAX(igwx,1) ) )
wtmp = 0.0d0
IF( ionode ) WRITE(iuni) t0
DO j = 1, nbnd
IF( t0 ) THEN
IF( npool > 1 ) THEN
IF( ( ikt >= iks ) .AND. ( ikt <= ike ) ) THEN
The array of communicators was non necessary (thanks to SdG): removed everywhere. Fixed a serious bug in para.f90 (introduced in the last commit). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@744 c92efa57-630b-4861-b058-cf58834340f0
2004-03-25 00:30:44 +08:00
CALL mergewf(wf0(:,j), wtmp, ngwl, igl, me_pool, nproc_pool, root_pool, intra_pool_comm)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
IF( ipsour /= ionode_id ) THEN
CALL mp_get( wtmp, wtmp, mpime, ionode_id, ipsour, j )
END IF
ELSE
CALL mergewf(wf0(:,j), wtmp, ngwl, igl, mpime, nproc, ionode_id)
END IF
IF( ionode ) WRITE(iuni) ( wtmp(i), i=1,igwx )
ELSE
different modules containing filenames and directories substituted by common module: Modules/io_files.f90 git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@317 c92efa57-630b-4861-b058-cf58834340f0
2003-09-23 22:45:12 +08:00
IF( ionode ) WRITE(iuni) j
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
END DO
IF( ionode ) WRITE(iuni) tm
DO j = 1, nbnd
IF( tm ) THEN
IF( npool > 1 ) THEN
IF( ( ikt >= iks ) .AND. ( ikt <= ike ) ) THEN
The array of communicators was non necessary (thanks to SdG): removed everywhere. Fixed a serious bug in para.f90 (introduced in the last commit). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@744 c92efa57-630b-4861-b058-cf58834340f0
2004-03-25 00:30:44 +08:00
CALL mergewf(wfm(:,j), wtmp, ngwl, igl, me_pool, nproc_pool, root_pool, intra_pool_comm)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
IF( ipsour /= ionode_id ) THEN
CALL mp_get( wtmp, wtmp, mpime, ionode_id, ipsour, j )
END IF
ELSE
CALL mergewf(wfm(:,j), wtmp, ngwl, igl, mpime, nproc, ionode_id)
END IF
IF( ionode ) WRITE(iuni) (wtmp(i),i=1,igwx)
ELSE
different modules containing filenames and directories substituted by common module: Modules/io_files.f90 git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@317 c92efa57-630b-4861-b058-cf58834340f0
2003-09-23 22:45:12 +08:00
IF( ionode ) WRITE(iuni) j
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
END DO
DEALLOCATE( wtmp )
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
SUBROUTINE write_restart_wfc2(iuni, nbnd)
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni, nbnd
LOGICAL :: twrite = .FALSE.
INTEGER :: idum, i
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'wfc'
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
idum = nbnd
IF( ionode ) THEN
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
WRITE(iuni) twrite, file_version, section_name
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
WRITE(iuni) idum, idum
WRITE(iuni) idum
WRITE(iuni) idum
DO i = 1, nbnd
WRITE(iuni) idum
END DO
WRITE(iuni) idum
DO i = 1, nbnd
WRITE(iuni) idum
END DO
END IF
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE read_restart_wfc1(iuni, &
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
ik, nk, kunit, ispin, nspin, scal, wf0, t0, wfm, tm, ngw, nbnd, igl, ngwl )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
USE mp_wave
USE mp, ONLY: mp_sum, mp_put, mp_bcast, mp_max, mp_get
USE mp_global, ONLY: mpime, nproc, root, me_pool, my_pool_id, &
1) An experimental parallelization of NEB images has been implemented. This required a deep modification of the parallelism in PWscf: there are two new communicators (intra_image_comm and inter_image_comm) and the existing "pool" communicators (intra_pool_comm and inter_pool_comm) are now vectors of length given by the number of parallel images. #ifdef __PARA is no longer needed because all "parallel" variables are always initialized for a serial run and all parallel routines are, in the case of a serial run, dummy routines. The wrappers to MPI routines used only by PWscf are in the PW/para.f90 file. The others (mp_***) are in the Modules/mp.f90. All explicit referencies to mpif.h should be replaced by an "USE parallel_include" (in a serial run parallel_include is simply a dummy module). 2) The extrapolation of both potential and wavefunctions has been rewritten in order to be smarter than before: on the basis of the required extrapolation order, on the basis of the history and on the basis of which files are really present on the disk, the algorithm chooses the extrapolation order. All the algorithms in which ions are moved can use the extrapolation. These are both unstable features: I need the help of everybody to test them. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@742 c92efa57-630b-4861-b058-cf58834340f0
2004-03-24 17:36:50 +08:00
nproc_pool, intra_pool_comm, root_pool, my_image_id
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
USE io_global, ONLY: ionode, ionode_id
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: iuni
COMPLEX(dbl), INTENT(INOUT) :: wf0(:,:)
COMPLEX(dbl), INTENT(INOUT) :: wfm(:,:)
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
INTEGER, INTENT(IN) :: ik, nk, kunit
INTEGER, INTENT(OUT) :: ngw, nbnd, ispin, nspin
REAL(dbl), INTENT(OUT) :: scal
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER, INTENT(IN) :: ngwl
INTEGER, INTENT(IN) :: igl(:)
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
LOGICAL, INTENT(INOUT) :: t0, tm
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
INTEGER :: i, j, idum
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
COMPLEX(dbl), ALLOCATABLE :: wtmp(:)
INTEGER, ALLOCATABLE :: igltot(:)
LOGICAL :: t0_, tm_
LOGICAL :: twrite_
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
INTEGER :: ierr
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: nkl, nkr, nkbl, iks, ike, nkt, ikt, igwx, igwx_
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
INTEGER :: ik_, nk_, kunit_
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
INTEGER :: npool, ipmask( nproc ), ipdest
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'wfc'
CHARACTER(LEN=20) :: section_name_
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! ... Subroutine Body
!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
IF( .NOT. twrite_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(' read_restart_wfc ',' Data Section not present in restart file ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ionode ) READ(iuni) ngw, nbnd, ik_, nk_, kunit_, ispin, nspin, scal
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) READ(iuni) igwx_
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( ngw, ionode_id )
CALL mp_bcast( nbnd, ionode_id )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
CALL mp_bcast( ik_, ionode_id )
CALL mp_bcast( nk_, ionode_id )
CALL mp_bcast( kunit_, ionode_id )
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
CALL mp_bcast( ispin, ionode_id )
CALL mp_bcast( nspin, ionode_id )
CALL mp_bcast( scal, ionode_id )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
CALL mp_bcast( igwx_, ionode_id )
! set working variables for k point index (ikt) and k points number (nkt)
ikt = ik
nkt = nk
! find out the number of pools
npool = nproc / nproc_pool
! find out number of k points blocks (each block contains kunit k points)
nkbl = nkt / kunit
! k points per pool
nkl = kunit * ( nkbl / npool )
! find out the reminder
nkr = ( nkt - nkl * npool ) / kunit
! Assign the reminder to the first nkr pools
IF( my_pool_id < nkr ) nkl = nkl + kunit
! find out the index of the first k point in this pool
iks = nkl * my_pool_id + 1
IF( my_pool_id >= nkr ) iks = iks + nkr * kunit
! find out the index of the last k point in this pool
ike = iks + nkl - 1
ipmask = 0
ipdest = ionode_id
! find out the index of the processor which collect the data in the pool of ik
IF( npool > 1 ) THEN
IF( ( ikt >= iks ) .AND. ( ikt <= ike ) ) THEN
IF( me_pool == root_pool ) ipmask( mpime + 1 ) = 1
END IF
CALL mp_sum( ipmask )
DO i = 1, nproc
IF( ipmask(i) == 1 ) ipdest = ( i - 1 )
END DO
END IF
igwx = 0
ierr = 0
IF( ( ikt >= iks ) .AND. ( ikt <= ike ) ) THEN
IF( ngwl > SIZE( igl ) ) THEN
ierr = 1
ELSE
igwx = MAXVAL( igl(1:ngwl) )
END IF
END IF
! get the maximum index within the pool
!
The array of communicators was non necessary (thanks to SdG): removed everywhere. Fixed a serious bug in para.f90 (introduced in the last commit). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@744 c92efa57-630b-4861-b058-cf58834340f0
2004-03-25 00:30:44 +08:00
CALL mp_max( igwx, intra_pool_comm )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
! now notify all procs if an error has been found
!
CALL mp_max( ierr )
IF( ierr > 0 ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(' read_restart_wfc ',' wrong size ngl ', ierr )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ipdest /= ionode_id ) THEN
CALL mp_get( igwx, igwx, mpime, ionode_id, ipdest, 1 )
END IF
!
! ... Here read wave function at time t
!
IF( ionode ) READ(iuni) t0_
CALL mp_bcast( t0_, ionode_id )
IF( .NOT. ( t0_ .AND. t0 ) .AND. ( restart_module_verbosity > 1000 ) ) &
Unit stdout (set in io_global.f90) is used to write on standard output instead of 6 or *. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@364 c92efa57-630b-4861-b058-cf58834340f0
2003-11-04 18:26:03 +08:00
WRITE( stdout,fmt="(3X,'W: read_restart_wfc, wf0 not read from restart ' )")
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
Unit stdout (set in io_global.f90) is used to write on standard output instead of 6 or *. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@364 c92efa57-630b-4861-b058-cf58834340f0
2003-11-04 18:26:03 +08:00
! ... WRITE( stdout,*) ' #### ', igwx_, igwx, ngwl, iks, ikt, ike ! DEBUG
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
DO j = 1, nbnd
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( t0_ .AND. t0 ) THEN
ALLOCATE( wtmp( MAX(igwx_, igwx) ) )
IF( ionode ) READ(iuni) ( wtmp(i), i=1,igwx_ )
IF( igwx > igwx_ ) wtmp( (igwx_ + 1) : igwx ) = 0.0d0
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( npool > 1 ) THEN
IF( ipdest /= ionode_id ) THEN
CALL mp_put( wtmp, wtmp, mpime, ionode_id, ipdest, j )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ( ikt >= iks ) .AND. ( ikt <= ike ) ) THEN
The array of communicators was non necessary (thanks to SdG): removed everywhere. Fixed a serious bug in para.f90 (introduced in the last commit). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@744 c92efa57-630b-4861-b058-cf58834340f0
2004-03-25 00:30:44 +08:00
CALL splitwf(wf0(:,j), wtmp, ngwl, igl, me_pool, nproc_pool, root_pool, intra_pool_comm)
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
END IF
ELSE
CALL splitwf(wf0(:,j), wtmp, ngwl, igl, mpime, nproc, ionode_id)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
DEALLOCATE( wtmp )
ELSE
IF( ionode ) READ(iuni) idum
END IF
END DO
!
! ... Here read wave function at time t-dt
!
IF( ionode ) READ(iuni) tm_
CALL mp_bcast( tm_, ionode_id )
IF( .NOT. ( tm_ .AND. tm ) .AND. ( restart_module_verbosity > 1000 ) ) &
Unit stdout (set in io_global.f90) is used to write on standard output instead of 6 or *. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@364 c92efa57-630b-4861-b058-cf58834340f0
2003-11-04 18:26:03 +08:00
WRITE( stdout,fmt="(3X,'W: read_restart_wfc, wfm not read from restart ' )")
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
DO j = 1, nbnd
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( tm_ .AND. tm ) THEN
ALLOCATE( wtmp( MAX(igwx_, igwx) ) )
IF( ionode ) READ(iuni) ( wtmp(i), i=1,igwx_ )
IF( igwx > igwx_ ) wtmp( (igwx_ + 1) : igwx ) = 0.0d0
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( npool > 1 ) THEN
IF( ipdest /= ionode_id ) THEN
CALL mp_put( wtmp, wtmp, mpime, ionode_id, ipdest, j )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ( ik >= iks ) .AND. ( ik <= ike ) ) THEN
The array of communicators was non necessary (thanks to SdG): removed everywhere. Fixed a serious bug in para.f90 (introduced in the last commit). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@744 c92efa57-630b-4861-b058-cf58834340f0
2004-03-25 00:30:44 +08:00
CALL splitwf(wfm(:,j), wtmp, ngwl, igl, me_pool, nproc_pool, root_pool, intra_pool_comm)
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
END IF
ELSE
CALL splitwf(wfm(:,j), wtmp, ngwl, igl, mpime, nproc, ionode_id)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
END IF
DEALLOCATE( wtmp )
ELSE
IF( ionode ) READ(iuni) idum
END IF
END DO
! ... this is to inform the calling subroutine on what has been read
!
t0 = t0_
tm = tm_
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
SUBROUTINE read_restart_wfc2(iuni)
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite_
INTEGER :: idum, i, nbnd_
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
INTEGER :: ierr
CHARACTER(LEN=20) :: section_name = 'wfc'
CHARACTER(LEN=20) :: section_name_
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
READ(iuni) idum, nbnd_
READ(iuni) idum
READ(iuni) idum ! t0
DO i = 1, nbnd_
READ(iuni) idum
END DO
READ(iuni) idum ! t1
DO i = 1, nbnd_
READ(iuni) idum
END DO
END IF
IF( restart_module_verbosity > 1000 ) &
Unit stdout (set in io_global.f90) is used to write on standard output instead of 6 or *. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@364 c92efa57-630b-4861-b058-cf58834340f0
2003-11-04 18:26:03 +08:00
WRITE( stdout,fmt="(3X,'W: read_restart_wfc, Data Section not read from restart ' )")
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
! .. This subroutine write potential and charge density to the disk
! .. Where:
! iuni = Restart file I/O fortran unit
!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE write_restart_charge1(iuni, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
rhog, tr, vg, tv, ng, ispin, nspin, igl, ngl)
USE mp_wave
USE mp_global, ONLY: mpime, nproc, root
USE io_global, ONLY: ionode, ionode_id
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
COMPLEX(dbl), INTENT(IN) :: rhog(:)
COMPLEX(dbl), INTENT(IN) :: vg(:)
INTEGER, INTENT(IN) :: ispin, nspin, ng, ngl, igl(:)
LOGICAL, INTENT(IN) :: tr, tv
INTEGER :: i, is
COMPLEX(dbl), ALLOCATABLE :: vtmp(:)
File name harmonisation: filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@101 c92efa57-630b-4861-b058-cf58834340f0
2003-03-01 01:16:27 +08:00
INTEGER :: idum = 0
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'charge'
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
LOGICAL :: twrite = .TRUE.
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! ... Subroutine Body
!
ALLOCATE( vtmp (ng) )
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
IF( ionode ) WRITE(iuni) twrite, file_version, section_name
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) WRITE(iuni) ng, ispin, nspin
IF( ionode ) WRITE(iuni) tr
IF( tr ) THEN
CALL mergewf(rhog(:), vtmp, ngl, igl, mpime, nproc, ionode_id)
IF( ionode ) WRITE(iuni) (vtmp(i),i=1,ng)
ELSE
IF( ionode ) WRITE(iuni) idum
END IF
IF( ionode ) WRITE(iuni) tv
IF( tv ) THEN
CALL mergewf(vg(:), vtmp, ngl, igl, mpime, nproc, ionode_id)
IF( ionode ) WRITE(iuni) (vtmp(i),i=1,ng)
ELSE
IF( ionode ) WRITE(iuni) idum
END IF
DEALLOCATE( vtmp )
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
SUBROUTINE write_restart_charge2(iuni)
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite = .FALSE.
File name harmonisation: filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@101 c92efa57-630b-4861-b058-cf58834340f0
2003-03-01 01:16:27 +08:00
INTEGER :: idum = 0
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CHARACTER(LEN=20) :: section_name = 'charge'
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
idum = 0
IF( ionode ) THEN
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
WRITE(iuni) twrite, file_version, section_name
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
WRITE(iuni) idum
END IF
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
SUBROUTINE read_restart_charge1(iuni, &
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
rhog, tr, vg, tv, ng, ispin, nspin, igl, ngl)
USE mp_wave
USE mp_global, ONLY: mpime, nproc, root
USE io_global, ONLY: ionode, ionode_id
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
COMPLEX(dbl), INTENT(OUT) :: rhog(:)
COMPLEX(dbl), INTENT(OUT) :: vg(:)
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
INTEGER, INTENT(IN) :: ngl, igl(:)
INTEGER, INTENT(OUT) :: ispin, nspin, ng
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
LOGICAL, INTENT(INOUT) :: tr, tv
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
INTEGER :: i, j, k, is
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
LOGICAL :: tr_, tv_
COMPLEX(dbl), ALLOCATABLE :: vtmp(:)
LOGICAL :: twrite_
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
INTEGER :: idum, ierr
CHARACTER(LEN=20) :: section_name = 'charge'
CHARACTER(LEN=20) :: section_name_
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
! ... Subroutine Body
!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 17:16:09 +08:00
IF( .NOT. twrite_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(' read_restart_charge ',' Data Section not present in restart file ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
IF( ionode ) READ(iuni) ng, ispin, nspin
CALL mp_bcast( ng, ionode_id )
CALL mp_bcast( ispin, ionode_id )
CALL mp_bcast( nspin, ionode_id )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) READ(iuni) tr_
CALL mp_bcast( tr_, ionode_id )
IF( tr .AND. .NOT. tr_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(' read_restart_charge ',' rho not present in restart ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( tr_ ) THEN
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
ALLOCATE( vtmp( ng ) )
IF( ionode ) READ(iuni) (vtmp(i),i=1,ng)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
CALL splitwf(rhog(:), vtmp, ngl, igl, mpime, nproc, ionode_id)
DEALLOCATE( vtmp )
ELSE
IF( ionode ) READ(iuni) idum
END IF
IF( ionode ) READ(iuni) tv_
CALL mp_bcast( tv_, ionode_id )
IF( tv .AND. .NOT. tv_ ) &
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 22:57:00 +08:00
CALL errore(' read_restart_charge ',' V not present in restart ', 1)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( tv_ ) THEN
- io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
2003-08-25 06:25:53 +08:00
ALLOCATE( vtmp( ng ) )
IF( ionode ) READ(iuni) (vtmp(i),i=1,ng)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
CALL splitwf(vg(:), vtmp, ngl, igl, mpime, nproc, ionode_id)
DEALLOCATE( vtmp )
ELSE
IF( ionode ) READ(iuni) idum
END IF
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
SUBROUTINE read_restart_charge2(iuni)
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite_
INTEGER :: idum, i, nspin_
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
INTEGER :: ierr
CHARACTER(LEN=20) :: section_name = 'charge'
CHARACTER(LEN=20) :: section_name_
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
IF( ionode ) THEN
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
READ(iuni) idum
END IF
IF( restart_module_verbosity > 1000 ) &
Unit stdout (set in io_global.f90) is used to write on standard output instead of 6 or *. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@364 c92efa57-630b-4861-b058-cf58834340f0
2003-11-04 18:26:03 +08:00
WRITE( stdout,fmt="(3X,'W: read_restart_charge, Data Section not read from restart ' )")
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
RETURN
END SUBROUTINE
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
!=----------------------------------------------------------------------------=!
!
!
!
!=----------------------------------------------------------------------------=!
new fix for variable tetra git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1033 c92efa57-630b-4861-b058-cf58834340f0
2004-07-01 23:16:00 +08:00
! .. This subroutine write information about tetrahedra to the disk
! .. Where:
! iuni = Restart file I/O fortran unit
!
SUBROUTINE write_restart_tetra1( iuni, ltetra, ntetra, tetra )
USE mp_wave
USE io_global, ONLY: ionode, ionode_id
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL, INTENT(IN) :: ltetra
INTEGER, INTENT(IN) :: ntetra, tetra(:,:)
INTEGER :: i, j, idum(4,1)
CHARACTER(LEN=20) :: section_name = 'tetra'
LOGICAL :: twrite = .TRUE.
!
! ... Subroutine Body
!
IF( ionode ) WRITE(iuni) twrite, file_version, section_name
IF( ionode ) WRITE(iuni) ltetra, ntetra
IF( ltetra ) THEN
IF( ionode ) WRITE(iuni) ( ( tetra(i,j), i = 1, 4 ) , j = 1, ntetra )
ELSE
idum = 0
IF( ionode ) WRITE(iuni) ( ( idum(i,j), i = 1, 4 ) , j = 1, 1 )
END IF
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
!
!
!=----------------------------------------------------------------------------=!
! .. This subroutine write information about tetrahedra to the disk
! .. Where:
! iuni = Restart file I/O fortran unit
!
SUBROUTINE write_restart_tetra2( iuni )
USE io_global, ONLY: ionode, ionode_id
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
Misc. Alpha compilation errors and warning (courtesy of G. Cantele) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1333 c92efa57-630b-4861-b058-cf58834340f0
2004-09-23 22:11:33 +08:00
INTEGER :: idum = 0
new fix for variable tetra git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1033 c92efa57-630b-4861-b058-cf58834340f0
2004-07-01 23:16:00 +08:00
CHARACTER(LEN=20) :: section_name = 'tetra'
LOGICAL :: twrite = .FALSE.
!
! ... Subroutine Body
!
IF( ionode ) WRITE(iuni) twrite, file_version, section_name
IF( ionode ) WRITE(iuni) idum
IF( ionode ) WRITE(iuni) idum
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
!
!
!=----------------------------------------------------------------------------=!
SUBROUTINE read_restart_tetra1( iuni, ltetra, ntetra, tetra )
!
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
!
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL, INTENT(OUT) :: ltetra
INTEGER, INTENT(OUT) :: ntetra, tetra(:,:)
INTEGER :: i, j
LOGICAL :: twrite_
INTEGER :: ierr
INTEGER :: idum(4,1)
CHARACTER(LEN=30) :: sub_name = ' read_restart_tetra1 '
CHARACTER(LEN=20) :: section_name = 'tetra'
CHARACTER(LEN=20) :: section_name_
!
! ... Subroutine Body
!
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
IF( .NOT. twrite_ ) &
CALL errore( sub_name , ' Data Section not present in restart file ', 1)
IF( ionode ) THEN
READ(iuni) ltetra, ntetra
END IF
CALL mp_bcast(ltetra, ionode_id)
CALL mp_bcast(ntetra, ionode_id)
IF( ltetra ) THEN
IF( ionode ) READ(iuni) ( ( tetra(i,j), i = 1, 4 ) , j = 1, ntetra )
CALL mp_bcast( tetra, ionode_id )
ELSE
IF( ionode ) READ(iuni) ( ( idum(i,j), i = 1, 4 ) , j = 1, 1 )
END IF
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
!
!
!=----------------------------------------------------------------------------=!
SUBROUTINE read_restart_tetra2(iuni)
USE io_global, ONLY: ionode, ionode_id
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
LOGICAL :: twrite_
INTEGER :: idum
INTEGER :: ierr
CHARACTER(LEN=20) :: section_name = 'tetra'
CHARACTER(LEN=20) :: section_name_
CALL data_section_head( iuni, section_name_ , twrite_ , ierr )
IF( ionode ) THEN
READ(iuni) idum
READ(iuni) idum
END IF
IF( restart_module_verbosity > 1000 ) &
WRITE( stdout,fmt="(3X,'W: read_restart_tetra, Data Section not read from restart ' )")
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
!
!
!=----------------------------------------------------------------------------=!
more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
2003-07-07 05:47:17 +08:00
SUBROUTINE data_section_head( iuni, section_name, twrite, ierr )
USE io_global, ONLY: ionode, ionode_id
USE mp_global, ONLY: group
USE mp, ONLY: mp_bcast
!
IMPLICIT NONE
INTEGER, INTENT(IN) :: iuni
INTEGER, INTENT(OUT) :: ierr
CHARACTER(LEN=20), INTENT(OUT) :: section_name
LOGICAL, INTENT(OUT) :: twrite
INTEGER :: file_version_
!
ierr = 0
IF( ionode ) THEN
READ(iuni) twrite, file_version_ , section_name
IF( file_version_ /= file_version ) ierr = 2
END IF
!
CALL mp_bcast( ierr, ionode_id )
IF( ierr == 2 ) &
CALL errore( ' data_section_head ', ' Restart file versions do not match ', 1)
CALL mp_bcast( twrite, ionode_id )
CALL mp_bcast( section_name, ionode_id )
RETURN
END SUBROUTINE
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!=----------------------------------------------------------------------------=!
END MODULE
!=----------------------------------------------------------------------------=!