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Ford-modules part 20

This commit is contained in:
fabrizio22 2021-03-11 23:52:05 +01:00
parent b955c94e16
commit 7d4eaeaa9d
4 changed files with 241 additions and 159 deletions
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12
Modules/io_base.f90
View File

@ -9,8 +9,8 @@
MODULE io_base
!----------------------------------------------------------------------------
!
! ... subroutines used to read and write binary data produced by QE
! ... Author: Paolo Giannozzi, based on previous work by Carlo Cavazzoni
!! Subroutines used to read and write binary data produced by QE.
!! Author: Paolo Giannozzi, based on previous work by Carlo Cavazzoni
!
USE kinds, ONLY : dp
!
@ -812,10 +812,10 @@ MODULE io_base
!
SUBROUTINE charge_k_to_g ( ngm_g_file, rho_g, mill_g_file, root_in_group, &
intra_group_comm , this_run_is_gamma_only)
!
! this routine reorders G-vectors for the charge density on global mesh
! from the k case to the gamma-only one
!
!
!! This routine reorders G-vectors for the charge density on global mesh
!! from the k case to the gamma-only one.
!
USE io_global, ONLY : stdout
USE gvect, ONLY : ngm, ngm_g, ig_l2g, mill, igtongl, ngl, gl
USE mp, ONLY : mp_size,mp_rank

200
Modules/io_files.f90
View File

@ -8,6 +8,9 @@
!=----------------------------------------------------------------------------=!
MODULE io_files
!=----------------------------------------------------------------------------=!
!! I/O related variables: file names, units, utilities.
!
! ... IMPORTANT: when directory names are set, they must always end with "/"
!
USE parameters, ONLY: ntypx
USE kinds, ONLY: dp
@ -15,39 +18,38 @@ MODULE io_files
USE mp, ONLY: mp_barrier, mp_bcast, mp_sum
USE mp_images, ONLY: me_image, intra_image_comm, nproc_image
!
! ... I/O related variables: file names, units, utilities
! ... IMPORTANT: when directory names are set, they must always end with "/"
!
IMPLICIT NONE
!
SAVE
PUBLIC :: create_directory, check_tempdir, clean_tempdir, check_file_exist, &
delete_if_present, check_writable, restart_dir, xmlfile
!
! ... directory for all temporary files
CHARACTER(len=256) :: tmp_dir = './'
! ... directory for large files on each node. Default: same as tmp_dir
!! directory for all temporary files
CHARACTER(len=256) :: wfc_dir = 'undefined'
! ... prefix is prepended to all file (and directory) names
!! directory for large files on each node. Default: same as tmp_dir
CHARACTER(len=256) :: prefix = 'os'
! ... postfix is appended to directory names
!! prefix is prepended to all file (and directory) names
!
#if defined (_WIN32)
#if defined (__PGI)
CHARACTER(len=6) :: postfix = '.save/'
!! postfix is appended to directory names
#else
CHARACTER(len=6) :: postfix = '.save\'
#endif
#else
CHARACTER(len=6) :: postfix = '.save/'
#endif
! ... for parallel case and distributed I/O: node number
CHARACTER(len=6) :: nd_nmbr = '000000'
! ... directory where pseudopotential files are found
CHARACTER(len=256) :: pseudo_dir = './'
! ... location of PP files after a restart from file
CHARACTER(len=256) :: pseudo_dir_cur = ' '
CHARACTER(len=256) :: psfile( ntypx ) = 'UPF'
!
CHARACTER(len=6) :: nd_nmbr = '000000'
!! for parallel case and distributed I/O: node number
CHARACTER(len=256) :: pseudo_dir = './'
!! directory where pseudopotential files are found
CHARACTER(len=256) :: pseudo_dir_cur = ' '
!! location of PP files after a restart from file
CHARACTER(len=256) :: psfile( ntypx ) = 'UPF'
!! default: UPF
CHARACTER(LEN=256) :: qexsd_fmt = ' ', qexsd_version = ' '
LOGICAL :: qexsd_init = .FALSE.
! ... next two variables are no longer read from input but can be set
@ -57,44 +59,64 @@ MODULE io_files
CHARACTER(LEN=256) :: output_drho= ' '
!
CHARACTER(LEN=5 ), PARAMETER :: crash_file = 'CRASH'
CHARACTER (LEN=320) :: exit_file = 'os.EXIT' ! file required for a soft exit
CHARACTER (LEN=320) :: exit_file = 'os.EXIT'
!! file required for a soft exit
!
CHARACTER (LEN=20), PARAMETER :: xmlpun_schema = 'data-file-schema.xml'
!
! ... The units where various variables are saved
! ... Only units that are kept open during the run should be listed here
!
INTEGER :: iunres = 1 ! unit for the restart of the run
INTEGER :: iunpun = 4 ! unit for saving the final results (data-file.xml)
INTEGER :: iunwfc = 10 ! unit with wavefunctions
INTEGER :: iunoldwfc = 11 ! unit with old wavefunctions
INTEGER :: iunoldwfc2 = 12 ! as above at step -2
INTEGER :: iunhub = 13 ! unit for saving Hubbard-U atomic wfcs * S
INTEGER :: iunsat = 14 ! unit for saving (orthogonal) atomic wfcs * S
INTEGER :: iunmix = 15 ! unit for saving mixing information
INTEGER :: iunwfc_exx = 16 ! unit with exx wavefunctions
INTEGER :: iunres = 1
!! unit for the restart of the run
INTEGER :: iunpun = 4
!! unit for saving the final results (data-file.xml)
INTEGER :: iunwfc = 10
!! unit with wavefunctions
INTEGER :: iunoldwfc = 11
!! unit with old wavefunctions
INTEGER :: iunoldwfc2 = 12
!! as above at step -2
INTEGER :: iunhub = 13
!! unit for saving Hubbard-U atomic wfcs * S
INTEGER :: iunsat = 14
!! unit for saving (orthogonal) atomic wfcs * S
INTEGER :: iunmix = 15
!! unit for saving mixing information
INTEGER :: iunwfc_exx = 16
!! unit with exx wavefunctions
!
INTEGER :: iunexit = 26
!! unit for a soft exit
INTEGER :: iunupdate = 27
!! unit for saving old positions (extrapolation)
!
INTEGER :: iunexit = 26 ! unit for a soft exit
INTEGER :: iunupdate = 27 ! unit for saving old positions (extrapolation)
! NEB
INTEGER :: iunnewimage = 28 ! unit for parallelization among images
INTEGER :: iunlock = 29 ! as above (locking file)
INTEGER :: iunnewimage = 28
!! unit for parallelization among images
INTEGER :: iunlock = 29
!! as above (locking file)
!
INTEGER :: iuntmp = 90 ! temporary unit, when used must be closed ASAP
INTEGER :: iuntmp = 90
!! temporary unit, when used must be closed ASAP
!
INTEGER :: nwordwfc = 2 ! length of record in wavefunction file
INTEGER :: nwordatwfc = 2 ! length of record in atomic wfc file
INTEGER :: nwordwfcU = 2 ! length of record in atomic hubbard wfc file
INTEGER :: nwordwann = 2 ! length of record in sic wfc file
INTEGER :: nwordwfc = 2
!! length of record in wavefunction file
INTEGER :: nwordatwfc = 2
!! length of record in atomic wfc file
INTEGER :: nwordwfcU = 2
!! length of record in atomic hubbard wfc file
INTEGER :: nwordwann = 2
!! length of record in sic wfc file
!
!... finite electric field
!
INTEGER :: iunefield = 31 ! unit to store wavefunction for calculating
! electric field operator
INTEGER :: iunefieldm = 32 ! unit to store projectors for hermitean
! electric field potential
INTEGER :: iunefieldp = 33 ! unit to store projectors for hermitean
! electric field potential
INTEGER :: iunefield = 31
!! unit to store wavefunction for calculating electric field operator
INTEGER :: iunefieldm = 32
!! unit to store projectors for hermitean electric field potential
INTEGER :: iunefieldp = 33
!! unit to store projectors for hermitean electric field potential
!
! ... For Wannier Hamiltonian
!
@ -151,18 +173,18 @@ CONTAINS
!-----------------------------------------------------------------------
SUBROUTINE check_tempdir ( tmp_dir, exst, pfs )
!-----------------------------------------------------------------------
!
! ... Verify if tmp_dir exists, creates it if not
! ... On output:
! ... exst= .t. if tmp_dir exists
! ... pfs = .t. if tmp_dir visible from all procs of an image
!! Verify if \(\text{tmp_dir}\) exists, creates it if not.
!
USE wrappers, ONLY : f_mkdir_safe
!
IMPLICIT NONE
!
CHARACTER(len=*), INTENT(in) :: tmp_dir
LOGICAL, INTENT(out) :: exst, pfs
!! directory to check
LOGICAL, INTENT(out) :: exst
!! TRUE if \(\text{tmp_dir}\) exists
LOGICAL, INTENT(out) :: pfs
!! TRUE if tmp_dir visible from all procs of an image
!
INTEGER :: ios, image, proc, nofi, length
CHARACTER(len=6), EXTERNAL :: int_to_char
@ -201,6 +223,7 @@ CONTAINS
!-----------------------------------------------------------------------
SUBROUTINE clean_tempdir( tmp_dir )
!-----------------------------------------------------------------------
!! Remove temporary files from \(\text{tmp_dir}\) (only by the master node).
!
IMPLICIT NONE
!
@ -208,8 +231,6 @@ CONTAINS
!
CHARACTER (len=256) :: file_path
!
! ... remove temporary files from tmp_dir ( only by the master node )
!
file_path = trim( tmp_dir ) // trim( prefix )
IF ( ionode ) THEN
CALL delete_if_present( trim( file_path ) // '.update' )
@ -249,8 +270,9 @@ CONTAINS
SUBROUTINE delete_if_present(filename, para)
!--------------------------------------------------------------------------
!!
!! As the name says - if para is present and para=.true., filename is
!! deleted by all cores; otherwise, on ionode only (SP - Jan 2020)
!! As the name says - if \(\text{para}\) is present and \(\text{para}\)=.TRUE.,
!! \(\text{filename}\) is deleted by all cores; otherwise, on ionode only.
!! (SP - Jan 2020).
!!
!
IMPLICIT NONE
@ -294,10 +316,8 @@ CONTAINS
!--------------------------------------------------------------------------
FUNCTION check_writable ( file_path, process_id ) RESULT ( ios )
!--------------------------------------------------------------------------
!
! ... if run by multiple processes, specific "process_id" to avoid
! ... opening, closing, deleting the same file from different processes
!
!! If run by multiple processes, specific "process_id" to avoid
!! opening, closing, deleting the same file from different processes.
!
IMPLICIT NONE
!
@ -329,14 +349,13 @@ CONTAINS
!------------------------------------------------------------------------
FUNCTION restart_dir( runit )
!------------------------------------------------------------------------
!! Main restart directory (contains final / or Windows equivalent).
!
CHARACTER(LEN=256) :: restart_dir
INTEGER, INTENT(IN), OPTIONAL :: runit
!
CHARACTER(LEN=6), EXTERNAL :: int_to_char
!
! ... main restart directory (contains final / or Windows equivalent)
!
IF ( PRESENT (runit) ) THEN
restart_dir = TRIM(tmp_dir) // TRIM(prefix) // '_' // &
TRIM(int_to_char(runit)) // postfix
@ -351,12 +370,11 @@ CONTAINS
!------------------------------------------------------------------------
FUNCTION xmlfile ( runit )
!------------------------------------------------------------------------
!! \(\texttt{xml}\) file in main restart directory.
!
CHARACTER(LEN=320) :: xmlfile
INTEGER, INTENT(IN), OPTIONAL :: runit
!
! ... xml file in main restart directory
!
xmlfile = TRIM( restart_dir(runit) ) // xmlpun_schema
!
RETURN
@ -366,27 +384,28 @@ CONTAINS
!-----------------------------------------------------------------------
subroutine diropn (unit, extension, recl, exst, tmp_dir_)
!-----------------------------------------------------------------------
!
! Opens a direct-access file named "prefix"."extension" in directory
! "tmp_dir_" if specified, in "tmp_dir" otherwise.
! In parallel execution, the node number is added to the file name.
! The record length is "recl" double-precision numbers.
! On output, "exst" is .T. if opened file already exists
! If recl=-1, the file existence is checked, nothing else is done
!! Opens a direct-access file named "prefix"."extension" in directory
!! \(\text{tmp_dir_}\) if specified, in "tmp\_dir" otherwise.
!! In parallel execution, the node number is added to the file name.
!! The record length is \(\text{recl}\) double-precision numbers.
!! On output, \(\text{exst}\) is TRUE if opened file already exists.
!! If \(\text{recl}=-1\), the file existence is checked, nothing else
!! is done.
!
implicit none
!
! first the input variables
!
character(len=*) :: extension
! input: name of the file to open
!! input: name of the file to open
character(len=*), optional :: tmp_dir_
! optional variable, if present it is used as tmp_dir
integer :: unit, recl
! input: unit of the file to open
! input: length of the records
!! optional variable, if present it is used as tmp_dir
integer :: unit
!! input: unit of the file to open
integer :: recl
!! input: length of the records
logical :: exst
! output: if true the file exists
!! output: if true the file exists
!
! local variables
!
@ -439,24 +458,24 @@ end subroutine diropn
!-----------------------------------------------------------------------
subroutine seqopn (unit, extension, formatt, exst, tmp_dir_)
!-----------------------------------------------------------------------
!
! this routine opens a file named "prefix"."extension"
! in tmp_dir for sequential I/O access
! If appropriate, the node number is added to the file name
!! This routine opens a file named "prefix"."extension"
!! in \(\text{tmp_dir}\) for sequential I/O access.
!! If appropriate, the node number is added to the file name.
!
implicit none
!
! first the dummy variables
!
character(len=*) :: formatt, extension
! input: name of the file to connect
! input: 'formatted' or 'unformatted'
character(len=*) :: extension
!! input: name of the file to connect
character(len=*) :: formatt
!! input: 'formatted' or 'unformatted'
character(len=*), optional :: tmp_dir_
! optional variable, if present it is used as tmp_dir
!! optional variable, if present it is used as tmp\_dir
integer :: unit
! input: unit to connect
!! input: unit to connect
logical :: exst
! output: true if the file already exist
!! output: true if the file already exist
!
! here the local variables
!
@ -518,21 +537,24 @@ END MODULE io_files
!----------------------------------------------------------------------------
SUBROUTINE davcio( vect, nword, unit, nrec, io )
!----------------------------------------------------------------------------
!
! ... direct-access vector input/output
! ... read/write nword words starting from the address specified by vect
!! Direct-access vector input/output.
!! read/write \(\text{nword}\) words starting from the address specified by
!! \(\text{vect}\).
!
USE kinds , ONLY : DP
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: nword, unit, nrec, io
! input: the dimension of vect
! input: the unit where to read/write
! input: the record where to read/write
! input: flag if < 0 reading if > 0 writing
INTEGER, INTENT(IN) :: nword
!! the dimension of vect
INTEGER, INTENT(IN) :: unit
!! the unit where to read/write
INTEGER, INTENT(IN) :: nrec
!! the record where to read/write
INTEGER, INTENT(IN) :: io
!! flag if < 0 reading if > 0 writing
REAL(DP), INTENT(INOUT) :: vect(nword)
! input/output: the vector to read/write
!! input/output: the vector to read/write
!
INTEGER :: ios
! integer variable for I/O control

8
Modules/kind.f90
View File

@ -8,10 +8,11 @@
!------------------------------------------------------------------------------!
MODULE kinds
!------------------------------------------------------------------------------!
!
!! kind definitions.
!
IMPLICIT NONE
SAVE
! ... kind definitions
!
INTEGER, PARAMETER :: DP = selected_real_kind(14,200)
INTEGER, PARAMETER :: sgl = selected_real_kind(6,30)
INTEGER, PARAMETER :: i4b = selected_int_kind(9)
@ -22,11 +23,10 @@ MODULE kinds
!------------------------------------------------------------------------------!
CONTAINS
!------------------------------------------------------------------------------!
!
!! Print information about the used data types.
!
SUBROUTINE print_kind_info (stdout)
!--------------------------------------------------------------------------!
!! Print information about the used data types.
!
IMPLICIT NONE
INTEGER, INTENT(IN) :: stdout

180
Modules/mp_wave.f90
View File

@ -7,7 +7,9 @@
!
!
MODULE mp_wave
!
!! MPI management of wave function related arrays.
!
IMPLICIT NONE
SAVE
@ -15,9 +17,9 @@
SUBROUTINE mergewf ( pw, pwt, ngwl, ig_l2g, mpime, nproc, root, comm )
! ... This subroutine merges the pieces of a wave functions (pw) splitted across
! ... processors into a total wave function (pwt) containing al the components
! ... in a pre-defined order (the same as if only one processor is used)
!! This subroutine merges the pieces of a wave functions (pw) splitted across
!! processors into a total wave function (pwt) containing al the components
!! in a pre-defined order (the same as if only one processor is used).
USE kinds
USE parallel_include
@ -25,11 +27,17 @@
IMPLICIT NONE
COMPLEX(DP), intent(in) :: PW(:)
!! piece of wave function
COMPLEX(DP), intent(out) :: PWT(:)
INTEGER, INTENT(IN) :: mpime ! index of the calling processor ( starting from 0 )
INTEGER, INTENT(IN) :: nproc ! number of processors
INTEGER, INTENT(IN) :: root ! root processor ( the one that should receive the data )
INTEGER, INTENT(IN) :: comm ! communicator
!! total wave function
INTEGER, INTENT(IN) :: mpime
!! index of the calling processor ( starting from 0 )
INTEGER, INTENT(IN) :: nproc
!! number of processors
INTEGER, INTENT(IN) :: root
!! root processor ( the one that should receive the data )
INTEGER, INTENT(IN) :: comm
!! communicator
INTEGER, INTENT(IN) :: ig_l2g(:)
INTEGER, INTENT(IN) :: ngwl
@ -121,8 +129,7 @@
SUBROUTINE mergekg ( mill, millt, ngwl, ig_l2g, mpime, nproc, root, comm )
! ... Same logic as for mergewf, for Miller indices:
!... mill = distributed input, millt = collected output
!! Same logic as for \(\texttt{mergewf}\), for Miller indices.
USE kinds
USE parallel_include
@ -130,11 +137,17 @@
IMPLICIT NONE
INTEGER, intent(in) :: mill(:,:)
!! Miller indices: distributed input
INTEGER, intent(out):: millt(:,:)
INTEGER, INTENT(IN) :: mpime ! index of the calling processor ( starting from 0 )
INTEGER, INTENT(IN) :: nproc ! number of processors
INTEGER, INTENT(IN) :: root ! root processor ( the one that should receive the data )
INTEGER, INTENT(IN) :: comm ! communicator
!! Miller indices: collected output
INTEGER, INTENT(IN) :: mpime
!! index of the calling processor ( starting from 0 )
INTEGER, INTENT(IN) :: nproc
!! number of processors
INTEGER, INTENT(IN) :: root
!! root processor
INTEGER, INTENT(IN) :: comm
!! communicator
INTEGER, INTENT(IN) :: ig_l2g(:)
INTEGER, INTENT(IN) :: ngwl
@ -225,18 +238,26 @@
SUBROUTINE splitwf ( pw, pwt, ngwl, ig_l2g, mpime, nproc, root, comm )
! ... This subroutine splits a total wave function (pwt) containing al the components
! ... in a pre-defined order (the same as if only one processor is used), across
! ... processors (pw).
!! This subroutine splits a total wave function (PWT) containing al the components
!! in a pre-defined order (the same as if only one processor is used), across
!! processors (PW).
USE kinds
USE parallel_include
IMPLICIT NONE
COMPLEX(DP), INTENT(OUT) :: PW(:)
!! piece of wave function
COMPLEX(DP), INTENT(IN) :: PWT(:)
INTEGER, INTENT(IN) :: mpime, nproc, root
INTEGER, INTENT(IN) :: comm ! communicator
!! total wave function
INTEGER, INTENT(IN) :: mpime
!! index of the calling processor ( starting from 0 )
INTEGER, INTENT(IN) :: nproc
!! number of processors
INTEGER, INTENT(IN) :: root
!! root processor
INTEGER, INTENT(IN) :: comm
!! communicator
INTEGER, INTENT(IN) :: ig_l2g(:)
INTEGER, INTENT(IN) :: ngwl
@ -320,17 +341,24 @@
SUBROUTINE splitkg ( mill, millt, ngwl, ig_l2g, mpime, nproc, root, comm )
! ... Same logic as for splitwf, for Miller indices:
!... mill = distributed output, millt = collected input
!! Same logic as for \(\texttt{splitwf}\), for Miller indices.
USE kinds
USE parallel_include
IMPLICIT NONE
INTEGER, INTENT(OUT):: mill(:,:)
!! Miller indices: distributed output
INTEGER, INTENT(IN) :: millt(:,:)
INTEGER, INTENT(IN) :: mpime, nproc, root
INTEGER, INTENT(IN) :: comm ! communicator
!! Miller indices: collected input
INTEGER, INTENT(IN) :: mpime
!! index of the calling processor ( starting from 0 )
INTEGER, INTENT(IN) :: nproc
!! number of processors
INTEGER, INTENT(IN) :: root
!! root processor
INTEGER, INTENT(IN) :: comm
!! communicator
INTEGER, INTENT(IN) :: ig_l2g(:)
INTEGER, INTENT(IN) :: ngwl
@ -412,9 +440,9 @@
SUBROUTINE mergeig(igl, igtot, ngl, mpime, nproc, root, comm)
! ... This subroutine merges the pieces of a vector splitted across
! ... processors into a total vector (igtot) containing al the components
! ... in a pre-defined order (the same as if only one processor is used)
!! This subroutine merges the pieces of a vector splitted across
!! processors into a total vector (igtot) containing al the components
!! in a pre-defined order (the same as if only one processor is used).
USE kinds
USE parallel_include
@ -422,11 +450,17 @@
IMPLICIT NONE
INTEGER, intent(in) :: igl(:)
!! piece of splitted vector
INTEGER, intent(out) :: igtot(:)
INTEGER, INTENT(IN) :: mpime ! index of the calling processor ( starting from 0 )
INTEGER, INTENT(IN) :: nproc ! number of processors
INTEGER, INTENT(IN) :: root ! root processor ( the one that should receive the data )
INTEGER, INTENT(IN) :: comm ! communicator
!! total vector
INTEGER, INTENT(IN) :: mpime
!! index of the calling processor ( starting from 0 )
INTEGER, INTENT(IN) :: nproc
!! number of processors
INTEGER, INTENT(IN) :: root
!! root processor
INTEGER, INTENT(IN) :: comm
!! communicator
INTEGER, INTENT(IN) :: ngl
INTEGER, ALLOCATABLE :: ig_ip(:)
@ -505,17 +539,25 @@
SUBROUTINE splitig(igl, igtot, ngl, mpime, nproc, root, comm)
! ... This subroutine splits a replicated vector (igtot) stored on the root proc
! ... across processors (igl).
!! This subroutine splits a replicated vector (\(\text{igtot}\)) stored on
!! the \(\text{root}\) proc across processors (\(\text{igl}\)).
USE kinds
USE parallel_include
IMPLICIT NONE
INTEGER, INTENT(OUT) :: igl(:)
!! vector splitted across procs
INTEGER, INTENT(IN) :: igtot(:)
INTEGER, INTENT(IN) :: mpime, nproc, root
INTEGER, INTENT(IN) :: comm ! communicator
!! replicated vector on root proc
INTEGER, INTENT(IN) :: mpime
!! index of the calling processor ( starting from 0 )
INTEGER, INTENT(IN) :: nproc
!! number of processors
INTEGER, INTENT(IN) :: root
!! root processor
INTEGER, INTENT(IN) :: comm
!! communicator
INTEGER, INTENT(IN) :: ngl
INTEGER ierr, i, ng_ip, ip, ng_lmax, ng_g, gid, igs
@ -601,14 +643,24 @@
implicit none
integer :: indi_l(:) ! list of G-vec index to be exchanged
integer :: sour_indi(:) ! the list of source processors
integer :: dest_indi(:) ! the list of destination processors
integer :: n_indi_rcv ! number of G-vectors to be received
integer :: n_indi_snd ! number of G-vectors to be sent
integer :: icntix ! total number of G-vec to be exchanged
INTEGER, INTENT(IN) :: nproc, mpime, group
integer :: indi_l(:)
!! list of G-vec index to be exchanged
integer :: sour_indi(:)
!! the list of source processors
integer :: dest_indi(:)
!! the list of destination processors
integer :: n_indi_rcv
!! number of G-vectors to be received
integer :: n_indi_snd
!! number of G-vectors to be sent
integer :: icntix
!! total number of G-vec to be exchanged
INTEGER, INTENT(IN) :: mpime
!! index of the calling processor ( starting from 0 )
INTEGER, INTENT(IN) :: nproc
!! number of processors
INTEGER, INTENT(IN) :: group
COMPLEX(DP) :: c(:)
COMPLEX(DP) :: ctmp(:)
integer :: ngw
@ -691,9 +743,7 @@
SUBROUTINE redistwf( c_dist_pw, c_dist_st, npw_p, nst_p, comm, idir )
!
! Redistribute wave function.
! c_dist_pw are the wave functions with plane waves distributed over processors
! c_dist_st are the wave functions with electronic states distributed over processors
!! Redistribute wave function.
!
USE kinds
USE parallel_include
@ -701,13 +751,19 @@ SUBROUTINE redistwf( c_dist_pw, c_dist_st, npw_p, nst_p, comm, idir )
implicit none
COMPLEX(DP) :: c_dist_pw(:,:)
!! the wave functions with plane waves distributed over processors
COMPLEX(DP) :: c_dist_st(:,:)
INTEGER, INTENT(IN) :: npw_p(:) ! the number of plane wave on each processor
INTEGER, INTENT(IN) :: nst_p(:) ! the number of states on each processor
INTEGER, INTENT(IN) :: comm ! group communicator
INTEGER, INTENT(IN) :: idir ! direction of the redistribution
! idir > 0 c_dist_pw --> c_dist_st
! idir < 0 c_dist_pw <-- c_dist_st
!! the wave functions with electronic states distributed over processors
INTEGER, INTENT(IN) :: npw_p(:)
!! the number of plane wave on each processor
INTEGER, INTENT(IN) :: nst_p(:)
!! the number of states on each processor
INTEGER, INTENT(IN) :: comm
!! group communicator
INTEGER, INTENT(IN) :: idir
!! direction of the redistribution:
!! \(\text{idir}>0\): \(\text{c_dist_pw}\rightarrow\text{c_dist_st}\)
!! \(\text{idir}<0\): \(\text{c_dist_pw}\leftarrow\text{c_dist_st}\)
INTEGER :: mpime, nproc, ierr, npw_t, nst_t, proc, i, j, ngpww, ii
INTEGER, ALLOCATABLE :: rdispls(:), recvcount(:)
@ -805,9 +861,7 @@ END SUBROUTINE redistwf
SUBROUTINE redistwfr( c_dist_pw, c_dist_st, npw_p, nst_p, comm, idir )
!
! Redistribute wave function.
! c_dist_pw are the wave functions with plane waves distributed over processors
! c_dist_st are the wave functions with electronic states distributed over processors
!! Redistribute wave function.
!
USE kinds
USE parallel_include
@ -815,13 +869,19 @@ SUBROUTINE redistwfr( c_dist_pw, c_dist_st, npw_p, nst_p, comm, idir )
implicit none
REAL(DP) :: c_dist_pw(:,:)
!! the wave functions with plane waves distributed over processors
REAL(DP) :: c_dist_st(:,:)
INTEGER, INTENT(IN) :: npw_p(:) ! the number of plane wave on each processor
INTEGER, INTENT(IN) :: nst_p(:) ! the number of states on each processor
INTEGER, INTENT(IN) :: comm ! group communicator
INTEGER, INTENT(IN) :: idir ! direction of the redistribution
! idir > 0 c_dist_pw --> c_dist_st
! idir < 0 c_dist_pw <-- c_dist_st
!! the wave functions with electronic states distributed over processors
INTEGER, INTENT(IN) :: npw_p(:)
!! the number of plane wave on each processor
INTEGER, INTENT(IN) :: nst_p(:)
!! the number of states on each processor
INTEGER, INTENT(IN) :: comm
!! group communicator
INTEGER, INTENT(IN) :: idir
!! direction of the redistribution:
!! \(\text{idir}>0\): \(\text{c_dist_pw}\rightarrow\text{c_dist_st}\)
!! \(\text{idir}<0\): \(\text{c_dist_pw}\leftarrow\text{c_dist_st}\)
INTEGER :: mpime, nproc, ierr, npw_t, nst_t, proc, i, j, ngpww
INTEGER, ALLOCATABLE :: rdispls(:), recvcount(:)