mirror of https://gitlab.com/QEF/q-e.git
117 lines
3.1 KiB
Fortran
117 lines
3.1 KiB
Fortran
!
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! Copyright (C) 2002-2007 Quantum-Espresso group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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! AB INITIO COSTANT PRESSURE MOLECULAR DYNAMICS
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! ----------------------------------------------
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! Car-Parrinello Parallel Program
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! Carlo Cavazzoni - Gerardo Ballabio
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! SISSA, Trieste, Italy - 1997-99
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! Last modified: Tue Nov 2 08:03:11 MET 1999
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! ----------------------------------------------
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#include "f_defs.h"
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MODULE pseudopotential
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! ... declare modules
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USE kinds, ONLY: DP
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USE splines, ONLY: spline_data
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IMPLICIT NONE
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SAVE
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! declare module-scope variables
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INTEGER :: nsanl ! number of atoms of the non local species
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TYPE (spline_data), ALLOCATABLE :: vps_sp(:)
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TYPE (spline_data), ALLOCATABLE :: dvps_sp(:)
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!
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TYPE (spline_data), ALLOCATABLE :: wnl_sp(:,:)
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TYPE (spline_data), ALLOCATABLE :: wnla_sp(:,:)
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!
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TYPE (spline_data), ALLOCATABLE :: rhoc1_sp(:)
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TYPE (spline_data), ALLOCATABLE :: rhocp_sp(:)
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!
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REAL(DP), ALLOCATABLE :: xgtab(:)
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LOGICAL :: tpstab = .TRUE.
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! ----------------------------------------------
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CONTAINS
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! ----------------------------------------------
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SUBROUTINE deallocate_pseudopotential
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USE splines, ONLY: kill_spline
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USE local_pseudo, ONLY: deallocate_local_pseudo
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USE uspp, ONLY: dvan
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INTEGER :: i, j
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CALL deallocate_local_pseudo()
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!
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IF( ALLOCATED( dvan ) ) DEALLOCATE( dvan )
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IF( ALLOCATED( xgtab ) ) DEALLOCATE( xgtab )
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!
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IF( ALLOCATED( vps_sp ) ) THEN
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DO i = 1, size(vps_sp)
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CALL kill_spline(vps_sp(i),'a')
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END DO
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DEALLOCATE(vps_sp)
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END IF
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!
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IF( ALLOCATED(dvps_sp) ) THEN
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DO i = 1, size(dvps_sp)
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CALL kill_spline(dvps_sp(i),'a')
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END DO
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DEALLOCATE(dvps_sp)
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END IF
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!
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IF( ALLOCATED(rhoc1_sp) ) THEN
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DO i = 1, size(rhoc1_sp)
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CALL kill_spline(rhoc1_sp(i),'a')
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END DO
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DEALLOCATE(rhoc1_sp)
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END IF
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!
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IF( ALLOCATED(rhocp_sp) ) THEN
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DO i = 1, size(rhocp_sp)
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CALL kill_spline(rhocp_sp(i),'a')
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END DO
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DEALLOCATE(rhocp_sp)
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END IF
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!
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IF( ALLOCATED(wnl_sp) ) THEN
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DO i = 1, size(wnl_sp,2)
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DO j = 1, size(wnl_sp,1)
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CALL kill_spline(wnl_sp(j,i),'a')
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END DO
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END DO
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DEALLOCATE(wnl_sp)
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END IF
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!
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IF( ALLOCATED(wnla_sp) ) THEN
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DO i = 1, size(wnla_sp,2)
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DO j = 1, size(wnla_sp,1)
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CALL kill_spline(wnla_sp(j,i),'a')
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END DO
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END DO
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DEALLOCATE(wnla_sp)
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END IF
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RETURN
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END SUBROUTINE deallocate_pseudopotential
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END MODULE pseudopotential
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! ----------------------------------------------
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