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quantum-espresso/CPV/ksstates.f90

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!
! Copyright (C) 2002-2005 FPMD-CPV groups
! 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 .
!
#include "f_defs.h"
MODULE kohn_sham_states
USE io_files, ONLY: ksunit, ks_file, ks_emp_file
IMPLICIT NONE
SAVE
PRIVATE
! ... print KS states to file KS.indx_ksout if ksout true
LOGICAL :: tksout
LOGICAL :: tksout_emp
INTEGER, ALLOCATABLE :: indx_ksout(:,:) ! (state inds, spin indxs)
INTEGER, ALLOCATABLE :: n_ksout(:) ! (spin indxs)
INTEGER, ALLOCATABLE :: indx_ksout_emp(:,:) ! (state inds, spin indxs)
INTEGER, ALLOCATABLE :: n_ksout_emp(:) ! (spin indxs)
PUBLIC :: ks_states_init, ks_states_closeup
PUBLIC :: n_ksout, indx_ksout, tksout, print_all_states
! ----------------------------------------------
CONTAINS
! ----------------------------------------------
SUBROUTINE ks_states_init( nspin, nprnks, iprnks, nprnks_emp, iprnks_emp )
INTEGER, INTENT(IN) :: nspin, nprnks(:), nprnks_emp(:)
INTEGER, INTENT(IN) :: iprnks(:,:)
INTEGER, INTENT(IN) :: iprnks_emp(:,:)
INTEGER :: i, ip, k, nstates
! ... Tell the code which Kohn-Sham state should be printed to file
!
IF( ALLOCATED( n_ksout ) ) DEALLOCATE( n_ksout )
IF( ALLOCATED( indx_ksout ) ) DEALLOCATE( indx_ksout )
!
tksout = ANY( nprnks > 0 )
!
IF( tksout ) THEN
nstates = MAXVAL( nprnks )
ALLOCATE( n_ksout( nspin ) )
ALLOCATE( indx_ksout( nstates, nspin) )
n_ksout( 1:nspin ) = nprnks( 1:nspin )
DO i = 1, nspin
DO k = 1, nprnks( i )
indx_ksout( k, i ) = iprnks( k, i )
END DO
END DO
END IF
IF( ALLOCATED( n_ksout_emp ) ) DEALLOCATE( n_ksout_emp )
IF( ALLOCATED( indx_ksout_emp ) ) DEALLOCATE( indx_ksout_emp )
!
tksout_emp = ANY( nprnks_emp > 0 )
!
IF( tksout_emp ) THEN
nstates = MAXVAL( nprnks_emp )
ALLOCATE( n_ksout_emp( nspin ) )
ALLOCATE( indx_ksout_emp( nstates, nspin ) )
n_ksout_emp( 1:nspin ) = nprnks_emp( 1:nspin )
DO i = 1, nspin
DO k = 1, n_ksout_emp( i )
indx_ksout_emp( k, i ) = iprnks_emp( k, i )
END DO
END DO
END IF
RETURN
END SUBROUTINE ks_states_init
! ----------------------------------------------
SUBROUTINE ks_states_closeup()
IF( ALLOCATED( indx_ksout ) ) DEALLOCATE( indx_ksout )
IF( ALLOCATED( n_ksout ) ) DEALLOCATE( n_ksout )
tksout = .FALSE.
IF( ALLOCATED( indx_ksout_emp ) ) DEALLOCATE( indx_ksout_emp )
IF( ALLOCATED( n_ksout_emp ) ) DEALLOCATE( n_ksout_emp )
tksout_emp = .FALSE.
RETURN
END SUBROUTINE ks_states_closeup
! ----------------------------------------------
! ----------------------------------------------
SUBROUTINE print_all_states( ctot, iupdwn_tot, nupdwn_tot )
USE kinds, ONLY : DP
USE mp_global, ONLY : intra_image_comm
USE io_global, ONLY : ionode
USE io_global, ONLY : stdout
USE electrons_module, ONLY : iupdwn_emp, nupdwn_emp
USE electrons_base, ONLY : nupdwn, iupdwn, nspin
IMPLICIT NONE
! ... declare subroutine arguments
COMPLEX(DP), INTENT(IN) :: ctot(:,:)
INTEGER, INTENT(IN) :: iupdwn_tot(2)
INTEGER, INTENT(IN) :: nupdwn_tot(2)
! ... declare other variables
INTEGER :: i, iss, iks, itot
CHARACTER(LEN=256) :: file_name
CHARACTER(LEN=10), DIMENSION(2) :: spin_name
CHARACTER (LEN=6), EXTERNAL :: int_to_char
IF( tksout .OR. tksout_emp ) THEN
IF (ionode) THEN
WRITE( stdout,*)
WRITE( stdout,'( " Khon Sham state")')
WRITE( stdout,'( " ---------------")')
END IF
IF( nspin == 2 ) THEN
spin_name(1) = '_UP_'
spin_name(2) = '_DW_'
ELSE
spin_name(1) = '_'
spin_name(2) = '_'
END IF
DO iss = 1, nspin
IF( tksout ) THEN
DO i = 1, n_ksout(iss)
iks = indx_ksout(i, iss)
IF( ( iks > 0 ) .AND. ( iks <= nupdwn( iss ) ) ) THEN
itot = iks + iupdwn_tot(iss) - 1
file_name = TRIM( ks_file ) // &
& trim(spin_name(iss)) // trim( int_to_char( iks ) )
CALL print_ks_states( ctot( :, itot ), file_name )
END IF
END DO
END IF
IF( tksout_emp ) THEN
DO i = 1, n_ksout_emp(iss)
iks = indx_ksout_emp(i, iss)
IF( ( iks > 0 ) .AND. ( iks <= nupdwn_emp( iss ) ) ) THEN
itot = iks + iupdwn_tot(iss) + nupdwn( iss ) - 1
file_name = TRIM( ks_emp_file ) // &
& trim(spin_name(iss)) // trim( int_to_char( iks ) )
CALL print_ks_states( ctot( :, itot ), file_name )
END IF
END DO
END IF
END DO
END IF
RETURN
! ...
END SUBROUTINE print_all_states
! ----------------------------------------------
! ----------------------------------------------
SUBROUTINE print_ks_states( c, file_name )
USE kinds
USE mp, ONLY: mp_sum
USE io_global, ONLY: ionode, ionode_id
USE io_global, ONLY: stdout
USE gvecw, ONLY: ngw
USE fft_base, ONLY: dfftp, dffts
USE grid_dimensions, ONLY: nr1, nr2, nr3, nr1x, nr2x, nr3x, nnrx
USE cp_interfaces, ONLY: invfft
USE xml_io_base, ONLY: write_rho_xml
USE mp_global, ONLY: nproc_image, me_image, intra_image_comm
IMPLICIT NONE
COMPLEX(DP), INTENT(IN) :: c(:)
CHARACTER(LEN=*), INTENT(IN) :: file_name
REAL(DP), ALLOCATABLE :: rpsi2(:)
COMPLEX(DP), ALLOCATABLE :: psi(:)
INTEGER :: i
REAL(DP) :: charge
ALLOCATE( psi( nnrx ) )
ALLOCATE( rpsi2( nnrx ) )
CALL c2psi( psi, dffts%nnr, c, c, ngw, 1 )
CALL invfft( 'Wave', psi, dffts%nr1, dffts%nr2, dffts%nr3, dffts%nr1x, dffts%nr2x, dffts%nr3x )
DO i = 1, nnrx
rpsi2( i ) = DBLE( psi( i ) )**2
END DO
charge = SUM( rpsi2 )
CALL write_rho_xml( file_name, rpsi2, &
nr1, nr2, nr3, nr1x, nr2x, dfftp%ipp, dfftp%npp )
CALL mp_sum( charge, intra_image_comm )
IF ( ionode ) THEN
WRITE( stdout,'(3X,A15," integrated charge : ",F14.5)') &
& TRIM(file_name), charge / DBLE(nr1*nr2*nr3)
END IF
DEALLOCATE( rpsi2, psi )
! ...
RETURN
! ...
END SUBROUTINE print_ks_states
! ----------------------------------------------
!
END MODULE kohn_sham_states
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