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quantum-espresso/Modules/qexsd_input.f90

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The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
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!
! Copyright (C) 2003-2015 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
Removal of useless calls to iotk; replace two-line module qes_module with two lines; one XLM corrected to XML; make.depend updated
2018-05-15 21:05:08 +08:00
#if defined(__OLDXML)
The new xml format with schema is now the default. Use configure option "--disable-xml", or add -D__OLDXML to MANUAL_FLAGS in make.inc, to revert to the old xml format (note: configure is not yet updated). IMPORTANT NOTICE: some codes *.e.g CP) will no longer work with the default choice, until fixed. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13405 c92efa57-630b-4861-b058-cf58834340f0
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!
MODULE qexsd_input
IMPLICIT NONE
INTEGER :: dummy__
END MODULE qexsd_input
!
#else
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
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!---------------------------------------------------------
MODULE qexsd_input
!--------------------------------------------------------
! This module contains the routines needed to initialise the data-structures
! contained in the PW XML input
!----------------------------------------------------------------------------
! First version March 2016
!----------- ------------- ---------------------------------------------------
USE kinds, ONLY : DP
USE input_parameters, ONLY : input_xml_schema_file
!
USE constants, ONLY : e2,bohr_radius_angs
Removal of useless calls to iotk; replace two-line module qes_module with two lines; one XLM corrected to XML; make.depend updated
2018-05-15 21:05:08 +08:00
USE qes_types_module
USE qes_libs_module
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
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!
IMPLICIT NONE
!
PUBLIC
SAVE
!
TYPE(input_type) :: input
CONTAINS
!--------------------------------------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_control_variables(obj,title,calculation,restart_mode,&
prefix,pseudo_dir,outdir,stress,forces,wf_collect,disk_io, &
max_seconds,etot_conv_thr,forc_conv_thr,press_conv_thr,verbosity, &
added the nstep field to input/control_variables git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12548 c92efa57-630b-4861-b058-cf58834340f0
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iprint, nstep)
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
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!---------------------------------------------------------------------------------------------------------------------
!
TYPE(control_variables_type) :: obj
CHARACTER(LEN=*),INTENT(IN) :: title,calculation,restart_mode,prefix,&
pseudo_dir,outdir,disk_io,verbosity
LOGICAL,INTENT(IN) :: stress,forces,wf_collect
REAL(DP),INTENT(IN) :: max_seconds,etot_conv_thr,forc_conv_thr,&
press_conv_thr
added the nstep field to input/control_variables git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12548 c92efa57-630b-4861-b058-cf58834340f0
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INTEGER,INTENT(IN) :: iprint, nstep
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
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!
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME='control_variables'
CHARACTER(LEN=256) :: verbosity_value, disk_io_value
INTEGER :: int_max_seconds
added the nstep field to input/control_variables git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12548 c92efa57-630b-4861-b058-cf58834340f0
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LOGICAL :: nstep_ispresent
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
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int_max_seconds=nint(max_seconds)
IF ( TRIM( verbosity ) .EQ. 'default' ) THEN
verbosity_value = "low"
ELSE
verbosity_value=TRIM(verbosity)
END IF
IF ( TRIM(disk_io) .EQ. 'default' ) THEN
disk_io_value="low"
ELSE
disk_io_value=TRIM(disk_io)
END IF
added the nstep field to input/control_variables git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12548 c92efa57-630b-4861-b058-cf58834340f0
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!
SELECT CASE ( TRIM (calculation))
CASE ('scf', 'nscf', 'bands')
IF ( nstep == 1) THEN
nstep_ispresent = .FALSE.
ELSE
nstep_ispresent = .TRUE.
END IF
CASE DEFAULT
IF ( nstep == 50 ) THEN
nstep_ispresent = .FALSE.
ELSE
nstep_ispresent = .TRUE.
END IF
END SELECT
!
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
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CALL qes_init_control_variables(obj,tagname,title=title,calculation=calculation,&
restart_mode=restart_mode,prefix=prefix, &
pseudo_dir=pseudo_dir,outdir=outdir,disk_io=disk_io_value,&
verbosity=TRIM(verbosity_value),stress=stress,forces=forces, &
wf_collect=wf_collect,max_seconds=int_max_seconds, &
etot_conv_thr=etot_conv_thr,forc_conv_thr=forc_conv_thr, &
added the nstep field to input/control_variables git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12548 c92efa57-630b-4861-b058-cf58834340f0
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press_conv_thr=press_conv_thr,print_every=iprint, NSTEP = nstep, &
NSTEP_ISPRESENT = nstep_ispresent )
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
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END SUBROUTINE qexsd_init_control_variables
!
!
!----------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_spin(obj,lsda,noncolin,spinorbit)
!
IMPLICIT NONE
!
TYPE(spin_type) :: obj
LOGICAL,INTENT(IN) :: lsda,noncolin,spinorbit
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="spin"
CALL qes_init_spin(obj,TAGNAME,lsda=lsda,noncolin=noncolin,spinorbit=spinorbit)
END SUBROUTINE qexsd_init_spin
!
!
!-------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_bands(obj, nbnd, smearing, degauss, occupations, tot_charge, nspin, &
the tot_magnetization element has been introduced in bandType for the input; the output now treats correctly the two_fermi_energies case; the esm element of boundary_conditionsType has been made optional as it should be; fixed a bug in the printout of the occupation in spin-polarized case git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12498 c92efa57-630b-4861-b058-cf58834340f0
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input_occupations, input_occupations_minority, tot_mag)
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
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!
IMPLICIT NONE
!
TYPE ( bands_type) :: obj
INTEGER,INTENT(IN) :: nbnd,nspin
CHARACTER(LEN=*),INTENT(IN) :: occupations,smearing
REAL(DP),INTENT(IN) :: degauss,tot_charge
REAL(DP),DIMENSION(:),OPTIONAL,INTENT(IN) :: input_occupations, input_occupations_minority
the tot_magnetization element has been introduced in bandType for the input; the output now treats correctly the two_fermi_energies case; the esm element of boundary_conditionsType has been made optional as it should be; fixed a bug in the printout of the occupation in spin-polarized case git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12498 c92efa57-630b-4861-b058-cf58834340f0
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REAL(DP),OPTIONAL,INTENT(IN) :: tot_mag
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
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!
CHARACTER(25) :: smearing_local
INTEGER :: spin_degeneracy, inpOcc_size = 0
CHARACTER(LEN=*),PARAMETER :: TAGNAME="bands"
TYPE(smearing_type) :: smearing_obj
TYPE(occupations_type) :: occup_obj
TYPE(inputoccupations_type),ALLOCATABLE :: inpOcc_objs(:)
the tot_magnetization element has been introduced in bandType for the input; the output now treats correctly the two_fermi_energies case; the esm element of boundary_conditionsType has been made optional as it should be; fixed a bug in the printout of the occupation in spin-polarized case git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12498 c92efa57-630b-4861-b058-cf58834340f0
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LOGICAL :: tot_mag_ispresent = .FALSE., &
inp_occ_arepresent = .FALSE.
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
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!
IF (TRIM(occupations) .NE. "smearing") THEN
CALL qes_init_smearing ( smearing_obj, "smearing", degauss=0.d0, smearing="")
smearing_obj%lread = .FALSE.
smearing_obj%lwrite = .FALSE.
ELSE
SELECT CASE (TRIM (smearing))
CASE ("gaussian", "gauss")
smearing_local="gaussian"
CASE ('methfessel-paxton', 'm-p', 'mp')
smearing_local="mp"
smearing type label printed in xml output was not exactly what prescribed by the schema git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13996 c92efa57-630b-4861-b058-cf58834340f0
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CASE ( 'marzari-vanderbilt', 'cold', 'm-v', 'mv','Marzari-Vanderbilt')
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
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smearing_local="mv"
CASE ('fermi-dirac', 'f-d', 'fd')
smearing_local="fd"
END SELECT
CALL qes_init_smearing(smearing_obj,"smearing",degauss=degauss,smearing=smearing_local)
END IF
IF (nspin .GT. 1) THEN
spin_degeneracy = 1
ELSE
spin_degeneracy = 2
END IF
added bravais_index attribute to atomic_structure_type and index_number to atom_type and Hubbard_ns_type. The spin attribute of the occupations_type has been made optional. Routines for managing these type have been changed accordingly. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12485 c92efa57-630b-4861-b058-cf58834340f0
2016-06-10 23:19:55 +08:00
CALL qes_init_occupations(occup_obj, "occupations", spin= spin_degeneracy, &
spin_ispresent =.FALSE., occupations = TRIM(occupations))
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
!
IF (PRESENT(input_occupations) ) THEN
inp_occ_arepresent = .TRUE.
SELECT CASE ( nspin)
CASE (2)
inpOcc_size=2
CASE default
inpOcc_size=1
END SELECT
ALLOCATE (inpOcc_objs(inpOcc_size))
IF ( inpOcc_size .GT. 1) THEN
CALL qes_init_inputOccupations( inpOcc_objs(1),"input_occupations", 1, &
for XML I/O in pw.x and cp.x iotk has been replaced with FoX git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13654 c92efa57-630b-4861-b058-cf58834340f0
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REAL(spin_degeneracy,KIND=DP),input_occupations(2:nbnd) )
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
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CALL qes_init_inputOccupations( inpOcc_objs(2),"input_occupations", 2, &
for XML I/O in pw.x and cp.x iotk has been replaced with FoX git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13654 c92efa57-630b-4861-b058-cf58834340f0
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REAL(spin_degeneracy,KIND=DP) , input_occupations_minority(2:nbnd))
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
ELSE
CALL qes_init_inputOccupations( inpOcc_objs(1),"input_occupations", 1, &
for XML I/O in pw.x and cp.x iotk has been replaced with FoX git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13654 c92efa57-630b-4861-b058-cf58834340f0
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REAL(spin_degeneracy,KIND=DP) , input_occupations(2:nbnd) )
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
END IF
the inputocc_objs allocatable is now allocated with size 0 when is not used, in order to be passed to another routine git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13475 c92efa57-630b-4861-b058-cf58834340f0
2017-04-28 01:48:49 +08:00
ELSE
ALLOCATE (inpOcc_objs(0))
inpOcc_size = 0
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
END IF
the tot_magnetization element has been introduced in bandType for the input; the output now treats correctly the two_fermi_energies case; the esm element of boundary_conditionsType has been made optional as it should be; fixed a bug in the printout of the occupation in spin-polarized case git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12498 c92efa57-630b-4861-b058-cf58834340f0
2016-06-16 15:05:48 +08:00
!
IF (PRESENT ( tot_mag)) tot_mag_ispresent = .TRUE.
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
in the xml output the symmetries is now optional, code changed accordingly git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13392 c92efa57-630b-4861-b058-cf58834340f0
2017-03-11 00:55:11 +08:00
CALL qes_init_bands(obj,TAGNAME,NBND_ISPRESENT=(nbnd .GT. 0), NBND = nbnd, SMEARING_ISPRESENT = smearing_obj%lread,&
SMEARING = smearing_obj, TOT_CHARGE_ISPRESENT=.TRUE., TOT_CHARGE = tot_charge, &
TOT_MAGNETIZATION_ISPRESENT = tot_mag_ispresent, TOT_MAGNETIZATION = tot_mag, &
OCCUPATIONS=occup_obj, INPUTOCCUPATIONS_ISPRESENT=inp_occ_arepresent, &
the tot_magnetization element has been introduced in bandType for the input; the output now treats correctly the two_fermi_energies case; the esm element of boundary_conditionsType has been made optional as it should be; fixed a bug in the printout of the occupation in spin-polarized case git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12498 c92efa57-630b-4861-b058-cf58834340f0
2016-06-16 15:05:48 +08:00
NDIM_INPUTOCCUPATIONS= inpOcc_size, INPUTOCCUPATIONS = inpOcc_objs)
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
CALL qes_reset_smearing(smearing_obj)
CALL qes_reset_occupations(occup_obj)
IF (inp_occ_arepresent) THEN
CALL qes_reset_inputoccupations(inpocc_objs(1))
IF (inpOcc_size .GT. 1 ) CALL qes_reset_inputoccupations(inpocc_objs(2))
DEALLOCATE (inpocc_objs)
END IF
!
END SUBROUTINE qexsd_init_bands
!
!
!--------------------------------------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_basis(obj,k_points,ecutwfc,ecutrho,nr1,nr2,nr3,nr1s,nr2s,nr3s,nr1b,nr2b,nr3b)
!--------------------------------------------------------------------------------------------------------------------
!
IMPLICIT NONE
!
TYPE (basis_type) :: obj
CHARACTER(LEN=*),INTENT(IN) :: k_points
REAL(DP),INTENT(IN) :: ecutwfc,ecutrho
INTEGER,INTENT(IN) :: nr1,nr2,nr3,nr1s,nr2s,nr3s,nr1b,nr2b,nr3b
!
TYPE(basisSetItem_type) :: grid_obj,smooth_grid_obj,box_obj
CHARACTER(LEN=*),PARAMETER :: TAGNAME="basis",FFT_GRID="fft_grid",FFT_SMOOTH="fft_smooth",&
FFT_BOX="fft_box"
LOGICAL :: fft_grid_ispresent=.FALSE.,&
fft_smooth_ispresent=.FALSE.,&
fft_box_ispresent = .FALSE., &
gamma_only=.FALSE., ecutrho_ispresent=.FALSE.
IF( ( nr1 .NE. 0 ) .AND. ( nr2 .NE. 0 ) .AND. ( nr3 .NE. 0 )) THEN
fft_grid_ispresent=.TRUE.
CALL qes_init_basisSetItem(grid_obj,FFT_GRID,nr1,nr2,nr3,"grid set in input")
END IF
!
IF( ( nr1s .NE. 0 ) .AND. ( nr2s .NE. 0 ) .AND. ( nr3s .NE. 0 )) THEN
fft_smooth_ispresent=.TRUE.
CALL qes_init_basisSetItem(smooth_grid_obj,FFT_SMOOTH,nr1s,nr2s,nr3s,"grid set in input")
END IF
!
IF( ( nr1b .NE. 0 ) .AND. ( nr2b .NE. 0 ) .AND. ( nr3b .NE. 0 )) THEN
fft_box_ispresent=.TRUE.
CALL qes_init_basisSetItem(box_obj,FFT_BOX,nr1b,nr2b,nr3b,"grid set in input")
END IF
!
IF (TRIM(k_points) .EQ. "gamma" ) gamma_only=.TRUE.
IF (ecutrho .GT. 4.d0*ecutwfc) ecutrho_ispresent=.TRUE.
CALL qes_init_basis(obj,TAGNAME,gamma_only_ispresent=gamma_only,gamma_only=gamma_only,ecutwfc=ecutwfc, &
ecutrho=ecutrho,ecutrho_ispresent=ecutrho_ispresent,fft_grid_ispresent=fft_grid_ispresent, &
fft_grid=grid_obj,fft_smooth_ispresent=fft_smooth_ispresent,fft_smooth=smooth_grid_obj, &
fft_box=box_obj,fft_box_ispresent=fft_box_ispresent)
!
IF (fft_grid_ispresent) CALL qes_reset_basisSetItem( grid_obj )
IF (fft_smooth_ispresent) CALL qes_reset_basisSetItem( smooth_grid_obj )
IF ( fft_box_ispresent ) CALL qes_reset_basisSetItem( box_obj )
!
!
!
END SUBROUTINE qexsd_init_basis
!-------------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_electron_control( obj,diagonalization,mixing_mode,mixing_beta,&
added tbeta_smoothing variable to the xsd_input and renamed tqr_smoothing variable in tq_smoothing. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12755 c92efa57-630b-4861-b058-cf58834340f0
2016-08-16 23:00:29 +08:00
conv_thr, mixing_ndim, max_nstep, tqr,tq_smoothing, &
tbeta_smoothing, &
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
diago_thr_init, diago_full_acc, diago_cg_maxiter,&
diago_david_ndim)
!-------------------------------------------------------------------------------------------
!
IMPLICIT NONE
!
TYPE(electron_control_type) :: obj
CHARACTER(LEN=*),INTENT(IN) :: diagonalization,mixing_mode
REAL(DP),INTENT(IN) :: mixing_beta, conv_thr, diago_thr_init
INTEGER,INTENT(IN) :: mixing_ndim,max_nstep,diago_cg_maxiter,&
diago_david_ndim
option tbeta_smoothing similar to tq_smoothing added. some cleanup a little semplification in the logics stemming from the fact that tpawp=.true. implies tvanp=.true. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12622 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 02:52:36 +08:00
LOGICAL,INTENT(IN) :: diago_full_acc,tqr, tq_smoothing, tbeta_smoothing
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="electron_control"
!
CALL qes_init_electron_control(obj,TAGNAME,diagonalization=diagonalization,&
mixing_mode=mixing_mode,mixing_beta=mixing_beta,&
conv_thr=conv_thr,mixing_ndim=mixing_ndim,max_nstep=max_nstep,&
added tbeta_smoothing variable to the xsd_input and renamed tqr_smoothing variable in tq_smoothing. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12755 c92efa57-630b-4861-b058-cf58834340f0
2016-08-16 23:00:29 +08:00
tq_smoothing= tq_smoothing, tbeta_smoothing = tbeta_smoothing,&
real_space_q=tqr,diago_thr_init=diago_thr_init,&
diago_full_acc=diago_full_acc,diago_cg_maxiter=diago_cg_maxiter)
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
!
END SUBROUTINE qexsd_init_electron_control
!
!
!-------------------------------------------------------------------------------------------------
array dummy arguments in initialization routines are now declared explicitely with their dimensions. The missing assignement of array dimensions have been added to the initialization routines of vectors, matrices and similar. ecutwfc and ecutrho are now correctly written in Hartree units, instead of Ry. Other minor corrections git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12583 c92efa57-630b-4861-b058-cf58834340f0
2016-07-19 01:14:17 +08:00
SUBROUTINE qexsd_init_k_points_ibz(obj,k_points,calculation,nk1,nk2,nk3,s1,s2,s3,nk,xk,wk,alat,a1, ibrav_lattice)
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
!
IMPLICIT NONE
!
TYPE (k_points_IBZ_type) :: obj
CHARACTER(LEN=*),INTENT(IN) :: k_points,calculation
INTEGER,INTENT(IN) :: nk1,nk2,nk3,s1,s2,s3,nk
REAL(DP),INTENT(IN) :: xk(:,:),wk(:)
REAL(DP),INTENT(IN) :: alat,a1(3)
array dummy arguments in initialization routines are now declared explicitely with their dimensions. The missing assignement of array dimensions have been added to the initialization routines of vectors, matrices and similar. ecutwfc and ecutrho are now correctly written in Hartree units, instead of Ry. Other minor corrections git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12583 c92efa57-630b-4861-b058-cf58834340f0
2016-07-19 01:14:17 +08:00
LOGICAL,INTENT(IN) :: ibrav_lattice
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="k_points_IBZ"
TYPE(monkhorst_pack_type) :: mpack_obj
TYPE(k_point_type),ALLOCATABLE :: kp_obj(:)
modified size of dummy array dummy_kpobj from 0 to 1 git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13916 c92efa57-630b-4861-b058-cf58834340f0
2017-10-16 19:34:59 +08:00
TYPE (k_point_type) :: dummy_kpobj(1)
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
LOGICAL :: mpack_ispresent,kp_ispresent
CHARACTER(LEN=100) :: kind_of_grid
INTEGER :: kdim,ik,jk,kcount
REAL(DP),DIMENSION(3) :: my_xk
REAL(DP) :: scale_factor
!
IF (TRIM(k_points).EQ."automatic") THEN
!
IF ((s1+s2+s3).EQ.0) THEN
kind_of_grid="Monkhorst-Pack"
ELSE
kind_of_grid="Uniform grid with offset"
END IF
CALL qes_init_monkhorst_pack(mpack_obj,"monkhorst_pack",nk1,nk2,nk3,&
s1,s2,s3,kind_of_grid)
CALL qes_init_k_points_IBZ(obj,TAGNAME,monkhorst_pack_ispresent=.TRUE.,&
monkhorst_pack=mpack_obj,nk_ispresent=.FALSE.,&
two more fake allocations for passing initialized arguments to qes_libs init routines git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13476 c92efa57-630b-4861-b058-cf58834340f0
2017-04-28 03:14:27 +08:00
nk=0,k_point_ispresent=.FALSE.,ndim_k_point=0,k_point=dummy_kpobj)
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
CALL qes_reset_monkhorst_pack(mpack_obj)
ELSE
array dummy arguments in initialization routines are now declared explicitely with their dimensions. The missing assignement of array dimensions have been added to the initialization routines of vectors, matrices and similar. ecutwfc and ecutrho are now correctly written in Hartree units, instead of Ry. Other minor corrections git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12583 c92efa57-630b-4861-b058-cf58834340f0
2016-07-19 01:14:17 +08:00
IF ( ibrav_lattice ) THEN
scale_factor = 1.d0
ELSE
scale_factor=alat/sqrt(a1(1)*a1(1)+a1(2)*a1(2)+a1(3)*a1(3))
END IF
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
!
IF (TRIM(calculation).NE.'bands' .AND. (TRIM(k_points).EQ.'tpiba_b' .OR. &
TRIM(k_points) .EQ. 'crystal_b')) THEN
kdim=NINT(sum(wk(1:nk-1)))+1
ALLOCATE (kp_obj(kdim))
kcount=1
various changes and bug corrections git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12545 c92efa57-630b-4861-b058-cf58834340f0
2016-06-27 22:03:50 +08:00
CALL qes_init_k_point(kp_obj(kcount),"k_point",1.d0,.TRUE.,LABEL= "", LABEL_ISPRESENT=.FALSE., &
K_POINT = xk(:,1))
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
kcount=kcount+1
DO ik=1,nk-1
DO jk=1,NINT(wk(ik))
my_xk=xk(:,ik)+(DBLE(jk)/wk(ik))*(xk(:,ik+1)-xk(:,ik))
my_xk=my_xk*scale_factor
various changes and bug corrections git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12545 c92efa57-630b-4861-b058-cf58834340f0
2016-06-27 22:03:50 +08:00
CALL qes_init_k_point(kp_obj(kcount),"k_point",1.d0,.TRUE.,LABEL="", LABEL_ISPRESENT = .FALSE., &
K_POINT = my_xk)
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
kcount=kcount+1
END DO
END DO
ELSE
kdim=nk
ALLOCATE (kp_obj(kdim))
DO ik=1,kdim
my_xk=xk(:,ik)*scale_factor
various changes and bug corrections git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12545 c92efa57-630b-4861-b058-cf58834340f0
2016-06-27 22:03:50 +08:00
CALL qes_init_k_point(kp_obj(ik),"k_point",wk(ik),.TRUE.,label="",label_ispresent=.FALSE.,K_POINT=my_xk)
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
END DO
END IF
CALL qes_init_k_points_IBZ(obj,TAGNAME,monkhorst_pack_ispresent=.FALSE.,&
monkhorst_pack=mpack_obj,nk_ispresent=.TRUE.,nk=kdim,&
k_point_ispresent=.TRUE.,ndim_k_point=kdim,k_point=kp_obj)
DO ik = 1,kdim
CALL qes_reset_k_point(kp_obj(ik))
END DO
DEALLOCATE (kp_obj)
END IF
END SUBROUTINE qexsd_init_k_points_ibz
!
!
!--------------------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_ion_control(obj,ion_dynamics,upscale,remove_rigid_rot,&
refold_pos,pot_extrapolation,wfc_extrapolation,&
ion_temperature,tempw,tolp,delta_t,nraise,dt,&
bfgs_ndim,trust_radius_min,trust_radius_max,&
trust_radius_init,w_1,w_2)
!--------------------------------------------------------------------------------------------------
!
IMPLICIT NONE
!
TYPE (ion_control_type) :: obj
CHARACTER(LEN=*),INTENT(IN) :: ion_dynamics,pot_extrapolation,wfc_extrapolation,&
ion_temperature
REAL(DP),INTENT(IN) :: upscale,tempw,tolp,delta_t,trust_radius_min,trust_radius_max,&
trust_radius_init,w_1,w_2
INTEGER,INTENT(IN) :: nraise,bfgs_ndim
REAL(DP),INTENT(IN) :: dt
LOGICAL,INTENT(IN) :: remove_rigid_rot,refold_pos
!
!
TYPE(md_type) :: md_obj
TYPE(bfgs_type) :: bfgs_obj
CHARACTER(LEN=*),PARAMETER :: TAGNAME="ion_control"
LOGICAL :: bfgs_ispresent,md_ispresent
!
!
IF (TRIM(ion_dynamics)=="bfgs") THEN
bfgs_ispresent=.TRUE.
md_ispresent= .FALSE.
CALL qes_init_bfgs(bfgs_obj,"bfgs",ndim=bfgs_ndim,trust_radius_min=trust_radius_min,&
trust_radius_max=trust_radius_max,trust_radius_init=trust_radius_init,&
w1=w_1,w2=w_2)
ELSE IF(TRIM(ion_dynamics)=="verlet" .OR. TRIM(ion_dynamics)=="langevin" .OR. &
TRIM(ion_dynamics) == "langevin-smc" ) THEN
bfgs_ispresent=.FALSE.
md_ispresent=.TRUE.
CALL qes_init_md(md_obj,"md",pot_extrapolation=pot_extrapolation,&
wfc_extrapolation=wfc_extrapolation,ion_temperature=ion_temperature,&
tolp=tolp,timestep=dt,deltaT=delta_t,nraise=nraise,tempw=tempw)
ELSE
bfgs_ispresent=.FALSE.
md_ispresent =.FALSE.
END IF
CALL qes_init_ion_control(obj,TAGNAME,ion_dynamics=TRIM(ion_dynamics),upscale_ispresent=bfgs_ispresent,&
upscale=upscale,remove_rigid_rot_ispresent=.true.,&
remove_rigid_rot=remove_rigid_rot,refold_pos_ispresent=.TRUE.,&
refold_pos=refold_pos,bfgs_ispresent=bfgs_ispresent,bfgs=bfgs_obj,&
md_ispresent=md_ispresent,md=md_obj)
IF (bfgs_ispresent) CALL qes_reset_bfgs(bfgs_obj)
IF (md_ispresent) CALL qes_reset_md(md_obj)
!
END SUBROUTINE qexsd_init_ion_control
!
!
!------------------------------------------------------------------------------------------
the missing pressure element has been added to the cell_controlType in the schema. Routines have been changed accordingly git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12883 c92efa57-630b-4861-b058-cf58834340f0
2016-08-30 17:38:41 +08:00
SUBROUTINE qexsd_init_cell_control(obj,cell_dynamics, pressure, wmass,cell_factor,cell_dofree,iforceh)
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
!------------------------------------------------------------------------------------------
!
IMPLICIT NONE
!
TYPE (cell_control_type) :: obj
the missing pressure element has been added to the cell_controlType in the schema. Routines have been changed accordingly git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12883 c92efa57-630b-4861-b058-cf58834340f0
2016-08-30 17:38:41 +08:00
CHARACTER(LEN=*),INTENT(IN) :: cell_dynamics, cell_dofree
REAL(DP),INTENT(IN) :: pressure, wmass, cell_factor
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
INTEGER,DIMENSION(3,3),INTENT(IN) :: iforceh
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="cell_control"
INTEGER,DIMENSION(3,3) :: my_forceh
!
LOGICAL :: fix_volume=.FALSE.,&
fix_volume_ispresent=.FALSE.,&
fix_area=.FALSE.,&
fix_area_ispresent=.FALSE.,&
isotropic=.FALSE.,&
isotropic_ispresent=.FALSE.,&
free_cell_ispresent=.TRUE.
INTEGER :: i,j
TYPE(integerMatrix_type) :: free_cell_obj
!
FORALL (i=1:3,j=1:3) my_forceh(i,j) = iforceh(i,j)
IF (TRIM(cell_dofree)=='default') THEN
free_cell_ispresent=.FALSE.
my_forceh=1
ELSE IF (TRIM(cell_dofree)=='all' ) THEN
my_forceh=1
ELSE IF (TRIM(cell_dofree)=='shape') THEN
fix_volume=.TRUE.
fix_volume_ispresent=.TRUE.
ELSE IF ( TRIM(cell_dofree)=='2Dshape') THEN
fix_area = .TRUE.
fix_area_ispresent=.TRUE.
ELSE IF (TRIM(cell_dofree)=='volume') THEN
isotropic=.TRUE.
isotropic_ispresent=.TRUE.
END IF
added in qes_libs an interface to initialize the matrix and integerMatrix types with arrays of different rank. This should solve the out of bounds error. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13692 c92efa57-630b-4861-b058-cf58834340f0
2017-08-06 03:18:48 +08:00
IF (free_cell_ispresent) CALL qes_init_integerMatrix(free_cell_obj,"free_cell",[3,3],my_forceh )
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
!
the missing pressure element has been added to the cell_controlType in the schema. Routines have been changed accordingly git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12883 c92efa57-630b-4861-b058-cf58834340f0
2016-08-30 17:38:41 +08:00
CALL qes_init_cell_control(obj,TAGNAME, PRESSURE = pressure, CELL_DYNAMICS=cell_dynamics, WMASS_ISPRESENT=.TRUE.,&
WMASS=wmass, CELL_FACTOR_ISPRESENT=.TRUE., CELL_FACTOR=cell_factor,&
FIX_VOLUME_ISPRESENT=fix_volume_ispresent,FIX_VOLUME=fix_volume,&
FIX_AREA_ISPRESENT=fix_area_ispresent, FIX_AREA=fix_area,&
ISOTROPIC_ISPRESENT=isotropic_ispresent,ISOTROPIC=isotropic,&
FREE_CELL_ISPRESENT=free_cell_ispresent, FREE_CELL=free_cell_obj)
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
IF( free_cell_ispresent ) CALL qes_reset_integerMatrix(free_cell_obj)
END SUBROUTINE qexsd_init_cell_control
!
!
!-------------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_symmetry_flags(obj,nosym,nosym_evc,noinv,no_t_rev,force_symmorphic,&
use_all_frac)
!-------------------------------------------------------------------------------------------
!
IMPLICIT NONE
!
TYPE ( symmetry_flags_type) :: obj
LOGICAL,INTENT(IN) :: nosym,nosym_evc,noinv,no_t_rev,&
force_symmorphic,use_all_frac
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="symmetry_flags"
CALL qes_init_symmetry_flags(obj,TAGNAME,nosym=nosym,nosym_evc=nosym_evc,noinv=noinv,&
no_t_rev=no_t_rev,force_symmorphic=force_symmorphic,&
use_all_frac=use_all_frac)
!
END SUBROUTINE qexsd_init_symmetry_flags
!
!
!--------------------------------------------------------------------------------------------
added fcp_opt and fcp_mu elements to the XML input element git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13028 c92efa57-630b-4861-b058-cf58834340f0
2016-09-27 03:21:47 +08:00
SUBROUTINE qexsd_init_boundary_conditions(obj,assume_isolated,esm_bc, fcp_opt, fcp_mu, esm_nfit,esm_w, esm_efield)
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
!--------------------------------------------------------------------------------------------
!
IMPLICIT NONE
!
added fcp_opt and fcp_mu elements to the XML input element git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13028 c92efa57-630b-4861-b058-cf58834340f0
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TYPE (boundary_conditions_type) :: obj
the tot_magnetization element has been introduced in bandType for the input; the output now treats correctly the two_fermi_energies case; the esm element of boundary_conditionsType has been made optional as it should be; fixed a bug in the printout of the occupation in spin-polarized case git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12498 c92efa57-630b-4861-b058-cf58834340f0
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CHARACTER(LEN=*),INTENT(IN) :: assume_isolated
CHARACTER(LEN=*),OPTIONAL,INTENT(IN) :: esm_bc
added fcp_opt and fcp_mu elements to the XML input element git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13028 c92efa57-630b-4861-b058-cf58834340f0
2016-09-27 03:21:47 +08:00
LOGICAL,OPTIONAL,INTENT(IN) :: fcp_opt
REAL(DP),OPTIONAL,INTENT(IN) :: fcp_mu
the tot_magnetization element has been introduced in bandType for the input; the output now treats correctly the two_fermi_energies case; the esm element of boundary_conditionsType has been made optional as it should be; fixed a bug in the printout of the occupation in spin-polarized case git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12498 c92efa57-630b-4861-b058-cf58834340f0
2016-06-16 15:05:48 +08:00
INTEGER,OPTIONAL,INTENT(IN) :: esm_nfit
REAL(DP),OPTIONAL,INTENT(IN) :: esm_w,esm_efield
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
!
TYPE (esm_type) :: esm_obj
added fcp_opt and fcp_mu elements to the XML input element git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13028 c92efa57-630b-4861-b058-cf58834340f0
2016-09-27 03:21:47 +08:00
LOGICAL :: esm_ispresent = .FALSE., fcp_opt_ispresent = .TRUE., &
fcp_mu_ispresent = .FALSE. , fcp_opt_ = .FALSE.
REAL(DP) :: fcp_mu_ = 0.d0
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
CHARACTER(LEN=*),PARAMETER :: TAGNAME="boundary_conditions"
!
the tot_magnetization element has been introduced in bandType for the input; the output now treats correctly the two_fermi_energies case; the esm element of boundary_conditionsType has been made optional as it should be; fixed a bug in the printout of the occupation in spin-polarized case git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12498 c92efa57-630b-4861-b058-cf58834340f0
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IF ( TRIM(assume_isolated) .EQ. "esm" ) THEN
esm_ispresent = .TRUE.
CALL qes_init_esm(esm_obj,"esm",bc=TRIM(esm_bc),nfit=esm_nfit,w=esm_w,efield=esm_efield)
added fcp_opt and fcp_mu elements to the XML input element git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13028 c92efa57-630b-4861-b058-cf58834340f0
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IF ( PRESENT(fcp_opt) ) THEN
fcp_opt_ = fcp_opt
fcp_mu_ispresent = .TRUE.
IF ( fcp_opt_ .AND. PRESENT ( fcp_mu)) fcp_mu_ = fcp_mu
END IF
the tot_magnetization element has been introduced in bandType for the input; the output now treats correctly the two_fermi_energies case; the esm element of boundary_conditionsType has been made optional as it should be; fixed a bug in the printout of the occupation in spin-polarized case git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12498 c92efa57-630b-4861-b058-cf58834340f0
2016-06-16 15:05:48 +08:00
END IF
added fcp_opt and fcp_mu elements to the XML input element git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13028 c92efa57-630b-4861-b058-cf58834340f0
2016-09-27 03:21:47 +08:00
CALL qes_init_boundary_conditions(obj,TAGNAME,ASSUME_ISOLATED =assume_isolated, &
FCP_OPT_ISPRESENT = fcp_opt_ispresent, FCP_OPT= fcp_opt_, &
FCP_MU_ISPRESENT = fcp_mu_ispresent, FCP_MU = fcp_mu_, &
the tot_magnetization element has been introduced in bandType for the input; the output now treats correctly the two_fermi_energies case; the esm element of boundary_conditionsType has been made optional as it should be; fixed a bug in the printout of the occupation in spin-polarized case git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12498 c92efa57-630b-4861-b058-cf58834340f0
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ESM_ISPRESENT = esm_ispresent, ESM = esm_obj)
IF ( esm_ispresent ) CALL qes_reset_esm(esm_obj)
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
END SUBROUTINE qexsd_init_boundary_conditions
the tot_magnetization element has been introduced in bandType for the input; the output now treats correctly the two_fermi_energies case; the esm element of boundary_conditionsType has been made optional as it should be; fixed a bug in the printout of the occupation in spin-polarized case git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12498 c92efa57-630b-4861-b058-cf58834340f0
2016-06-16 15:05:48 +08:00
!
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
!
!--------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_ekin_functional(obj,ecfixed,qcutz,q2sigma)
!--------------------------------------------------------------------------------------
!
IMPLICIT NONE
!
TYPE (ekin_functional_type) :: obj
REAL(DP),INTENT(IN) :: ecfixed,qcutz,q2sigma
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="ekin_functional"
CALL qes_init_ekin_functional(obj,TAGNAME,ecfixed=ecfixed,qcutz=qcutz,q2sigma=q2sigma)
END SUBROUTINE qexsd_init_ekin_functional
!
!
!---------------------------------------------------------------------------------
SUBROUTINE qexsd_init_external_atomic_forces(obj,extfor,nat)
!
TYPE(matrix_type) :: obj
REAL(DP),DIMENSION(:,:),INTENT(IN) :: extfor
INTEGER,INTENT(IN) :: nat
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="external_atomic_forces"
!
added in qes_libs an interface to initialize the matrix and integerMatrix types with arrays of different rank. This should solve the out of bounds error. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13692 c92efa57-630b-4861-b058-cf58834340f0
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CALL qes_init_matrix(obj,TAGNAME,[3,nat],mat=extfor )
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
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END SUBROUTINE qexsd_init_external_atomic_forces
!
!
!-------------------------------------------------------------------------------
SUBROUTINE qexsd_init_free_positions(obj,if_pos,nat)
!
IMPLICIT NONE
!
TYPE(integerMatrix_type) :: obj
INTEGER,DIMENSION(:,:),INTENT(IN) :: if_pos
INTEGER,INTENT(IN) :: nat
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME = "free_positions"
REAL(DP),DIMENSION(:,:),ALLOCATABLE :: free_positions
!
added in qes_libs an interface to initialize the matrix and integerMatrix types with arrays of different rank. This should solve the out of bounds error. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13692 c92efa57-630b-4861-b058-cf58834340f0
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CALL qes_init_integerMatrix(obj,TAGNAME,[3,nat], int_mat=if_pos )
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
END SUBROUTINE qexsd_init_free_positions
!
!----------------------------------------------------------------------------------
SUBROUTINE qexsd_init_starting_atomic_velocities(obj,tv0rd,rd_vel,nat)
!----------------------------------------------------------------------------------
!
IMPLICIT NONE
!
TYPE (matrix_type) :: obj
LOGICAL,INTENT(IN) :: tv0rd
REAL(DP),DIMENSION(:,:),INTENT(IN) :: rd_vel
INTEGER,INTENT(IN) :: nat
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="starting_atomic_velocities"
INTEGER :: xdim=0,ydim=0
IF (tv0rd) THEN
xdim=3
ydim=nat
END IF
added in qes_libs an interface to initialize the matrix and integerMatrix types with arrays of different rank. This should solve the out of bounds error. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13692 c92efa57-630b-4861-b058-cf58834340f0
2017-08-06 03:18:48 +08:00
CALL qes_init_matrix(obj,TAGNAME,[xdim,ydim],rd_vel )
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
END SUBROUTINE qexsd_init_starting_atomic_velocities
!
!-------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_spin_constraints(obj,constrained_magnetization,lambda,&
fixed_magnetization)
!-------------------------------------------------------------------------------------
!
IMPLICIT NONE
!
TYPE(spin_constraints_type) :: obj
CHARACTER(LEN=*),INTENT(IN) :: constrained_magnetization
REAL(DP),INTENT(IN) :: lambda
REAL(DP),DIMENSION(3),OPTIONAL,INTENT(IN) :: fixed_magnetization
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="spin_constraints"
REAL(DP),DIMENSION(3) :: target_magnetization=0.d0
!
IF (PRESENT(fixed_magnetization)) target_magnetization=fixed_magnetization
CALL qes_init_spin_constraints(obj,TAGNAME,spin_constraints=TRIM(constrained_magnetization),&
target_magnetization_ispresent=PRESENT(fixed_magnetization), &
target_magnetization=target_magnetization,lagrange_multiplier=lambda)
END SUBROUTINE qexsd_init_spin_constraints
!
!
!-------------------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_electric_field_input (obj,tefield,dipfield,lelfield,lberry,edir,gdir,emaxpos,eopreg,eamp, &
Added gate_setting element to xml input schema. Variables to select and set the gate screening method have been added to input element of qe. Routines for reading and writing it have been added.
2018-04-11 00:18:40 +08:00
efield,efield_cart,nberrycyc,nppstr, gate, zgate, relaxz, block, block_1, block_2, block_height )
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
!---------------------------------------------------------------------------------------------------
!
IMPLICIT NONE
!
TYPE (electric_field_type) :: obj
LOGICAL,INTENT(IN) :: tefield,lelfield,dipfield,lberry
INTEGER,INTENT(IN),OPTIONAL :: edir,gdir,nberrycyc,nppstr
REAL(DP),INTENT(IN),OPTIONAL :: emaxpos,eopreg,eamp
REAL(DP),INTENT(IN),OPTIONAL :: efield
REAL(DP),INTENT(IN),OPTIONAL,DIMENSION(3) :: efield_cart
no more scalar arguments as size=1 arrays
2018-04-17 00:40:25 +08:00
LOGICAL,INTENT(IN),OPTIONAL :: gate, block,relaxz
REAL(DP),INTENT(IN),OPTIONAL :: zgate,block_1, block_2, block_height
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="electric_field",&
SAWTOOTH="sawtooth_potential",&
one string has been modified to match with the schema git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12383 c92efa57-630b-4861-b058-cf58834340f0
2016-05-03 16:45:57 +08:00
HOMOGENEOUS="homogenous_field",&
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
BERRYPHASE="Berry_Phase"
REAL(DP) :: emaxpos_loc=0.d0,eopreg_loc=0.d0,electric_field_amplitude=0.d0
REAL(DP),DIMENSION(3) :: efield_cart_loc=0.d0
INTEGER :: electric_field_direction,nberrycyc_loc=0,nppstr_loc=0
CHARACTER(LEN=256) :: electric_potential
LOGICAL :: dir_ispresent=.FALSE., amp_ispresent= .FALSE.,&
nberrycyc_ispresent=.FALSE.,nppstr_ispresent=.FALSE., &
electric_field_ispresent = .FALSE.
Added gate_setting element to xml input schema. Variables to select and set the gate screening method have been added to input element of qe. Routines for reading and writing it have been added.
2018-04-11 00:18:40 +08:00
LOGICAL :: gate_, block_
REAL(DP) :: block_1_, block_2_, block_3_
no more scalar arguments as size=1 arrays
2018-04-17 00:40:25 +08:00
TYPE(gate_settings_type),TARGET :: gata_settings_obj
TYPE(gate_settings_type),POINTER :: gata_settings_ptr
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
!
no more scalar arguments as size=1 arrays
2018-04-17 00:40:25 +08:00
electric_potential = "none"
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
IF (tefield) THEN
electric_potential=SAWTOOTH
emaxpos_loc=emaxpos
eopreg_loc=eopreg
electric_field_amplitude=eamp
electric_field_direction=edir
dir_ispresent=.TRUE.
amp_ispresent=.TRUE.
ELSE IF (lelfield) THEN
electric_potential=HOMOGENEOUS
nberrycyc_loc = nberrycyc
nberrycyc_ispresent = .TRUE.
nppstr_loc = nppstr
nppstr_ispresent = .TRUE.
IF (PRESENT(efield_cart)) THEN
efield_cart_loc=efield_cart
electric_field_ispresent = .TRUE.
END IF
IF (PRESENT(efield)) THEN
electric_field_amplitude = efield
amp_ispresent = .TRUE.
END IF
IF ( gdir .GT. 0 ) THEN
dir_ispresent = .TRUE.
electric_field_direction = gdir
END IF
ELSE IF (lberry) THEN
electric_potential=BERRYPHASE
nberrycyc_loc=nberrycyc
nppstr_ispresent = .TRUE.
nppstr_loc = nppstr
IF ( gdir .GT. 0) THEN
dir_ispresent=.TRUE.
electric_field_direction = gdir
END IF
END IF
Added gate_setting element to xml input schema. Variables to select and set the gate screening method have been added to input element of qe. Routines for reading and writing it have been added.
2018-04-11 00:18:40 +08:00
IF (PRESENT (gate)) THEN
no more scalar arguments as size=1 arrays
2018-04-17 00:40:25 +08:00
gata_settings_ptr => gata_settings_obj
CALL qes_init_gate_settings(gata_settings_obj, "gate_settings", gate, zgate, relaxz,&
Added gate_setting element to xml input schema. Variables to select and set the gate screening method have been added to input element of qe. Routines for reading and writing it have been added.
2018-04-11 00:18:40 +08:00
block, block_1, block_2, block_height )
END IF
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
CALL qes_init_electric_field( obj, TAGNAME, electric_potential=electric_potential, &
dipole_correction_ispresent=dipfield, dipole_correction = dipfield, &
electric_field_direction_ispresent= dir_ispresent, &
electric_field_direction=electric_field_direction,&
potential_max_position_ispresent=tefield, potential_max_position=emaxpos_loc, &
potential_decrease_width = eopreg_loc, potential_decrease_width_ispresent=tefield, &
electric_field_amplitude=electric_field_amplitude, &
electric_field_amplitude_ispresent=amp_ispresent, &
electric_field_vector = efield_cart_loc, &
electric_field_vector_ispresent= electric_field_ispresent, &
n_berry_cycles_ispresent=nberrycyc_ispresent,n_berry_cycles=nberrycyc_loc,&
Added gate_setting element to xml input schema. Variables to select and set the gate screening method have been added to input element of qe. Routines for reading and writing it have been added.
2018-04-11 00:18:40 +08:00
nk_per_string_ispresent=nppstr_ispresent,nk_per_string=nppstr_loc, &
gate_settings = gata_settings_obj)
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
END SUBROUTINE qexsd_init_electric_field_input
!
!----------------------------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_atomic_constraints(obj,ion_dynamics,lconstrain,nconstr,constr_type,constr_tol, &
constr_target,constr)
!----------------------------------------------------------------------------------------------------------
!
IMPLICIT NONE
!
TYPE (atomic_constraints_type) :: obj
CHARACTER(LEN=*),INTENT(IN) :: ion_dynamics
LOGICAL,INTENT(IN) :: lconstrain
INTEGER,OPTIONAL,INTENT(IN) :: nconstr
REAL(DP),OPTIONAL,INTENT(IN) :: constr(:,:)
CHARACTER(LEN=*),OPTIONAL,INTENT(IN) :: constr_type(:)
REAL(DP),OPTIONAL,INTENT(IN) :: constr_target(:),constr_tol
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="atomic_constraints"
TYPE(atomic_constraint_type),ALLOCATABLE :: constr_objs(:)
INTEGER :: iconstr
!
!
ALLOCATE (constr_objs(nconstr))
DO iconstr=1,nconstr
CALL qes_init_atomic_constraint(constr_objs(iconstr),"atomic_constraint", constr_parms=constr(:,iconstr),&
constr_type=TRIM(constr_type(iconstr)),constr_target=constr_target(iconstr))
END DO
CALL qes_init_atomic_constraints(obj,TAGNAME,num_of_constraints=nconstr,ndim_atomic_constraint=nconstr, &
atomic_constraint=constr_objs,tolerance=constr_tol)
DO iconstr=1,nconstr
CALL qes_reset_atomic_constraint(constr_objs(iconstr))
END DO
DEALLOCATE (constr_objs)
END SUBROUTINE qexsd_init_atomic_constraints
!
!------------------------------------------------------------------------------------------------------------
XML: improved the write out of starting_k and other fields which currently must be read on restart. This improvement seems to solve some issues related reading info from non self consistent computations started by phonon and other linear response codes git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13697 c92efa57-630b-4861-b058-cf58834340f0
2017-08-07 18:53:12 +08:00
SUBROUTINE qexsd_init_occupations(obj, occupations, nspin)
!------------------------------------------------------------------------------------------------------------
!
IMPLICIT NONE
TYPE(occupations_type),INTENT(OUT) :: obj
CHARACTER(LEN=*),INTENT(IN) :: occupations
INTEGER,INTENT(IN) :: nspin
!
INTEGER :: spin_degeneracy
!
IF (nspin .GT. 1) THEN
spin_degeneracy = 1
ELSE
spin_degeneracy = 2
END IF
CALL qes_init_occupations(obj, "occupations", spin= spin_degeneracy, &
spin_ispresent =.FALSE., occupations = TRIM(occupations))
END SUBROUTINE qexsd_init_occupations
!
!---------------------------------------------------------
SUBROUTINE qexsd_init_smearing(obj, smearing, degauss)
!---------------------------------------------------------
!
IMPLICIT NONE
TYPE(smearing_type),INTENT(OUT) :: obj
CHARACTER(LEN = * ), INTENT(IN) :: smearing
REAL(DP),INTENT(IN) :: degauss
!
CHARACTER(LEN=256) :: smearing_local
SELECT CASE (TRIM (smearing))
CASE ("gaussian", "gauss")
smearing_local="gaussian"
CASE ('methfessel-paxton', 'm-p', 'mp')
smearing_local="mp"
smearing type label printed in xml output was not exactly what prescribed by the schema git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13996 c92efa57-630b-4861-b058-cf58834340f0
2017-11-15 18:11:25 +08:00
CASE ( 'marzari-vanderbilt', 'cold', 'm-v', 'mv', 'Marzari-Vanderbilt')
XML: improved the write out of starting_k and other fields which currently must be read on restart. This improvement seems to solve some issues related reading info from non self consistent computations started by phonon and other linear response codes git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13697 c92efa57-630b-4861-b058-cf58834340f0
2017-08-07 18:53:12 +08:00
smearing_local="mv"
CASE ('fermi-dirac', 'f-d', 'fd')
smearing_local="fd"
CASE default
smearing_local='not set'
END SELECT
CALL qes_init_smearing(obj,"smearing",degauss=degauss,smearing=smearing_local)
!
END SUBROUTINE qexsd_init_smearing
!--------------------------------------------------------------------------------------------
!
The data types and routines for writing the schema-compliant XML output of pw.x, developed in a distinct branch are merged to the trunk. Work done by: Giovanni Borghi, Andrea Ferretti, Pietro Delugas N.B. The feature is still experimental. To compile it, add in make.sys the manual preprocessing flag -D __XSD git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
2016-04-30 01:19:28 +08:00
END MODULE qexsd_input
!
#endif