mirror of https://gitlab.com/QEF/q-e.git
93 lines
2.4 KiB
Fortran
93 lines
2.4 KiB
Fortran
!
|
|
! Copyright (C) 2002-2007 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 .
|
|
!
|
|
! AB INITIO COSTANT PRESSURE MOLECULAR DYNAMICS
|
|
! ----------------------------------------------
|
|
! Car-Parrinello Parallel Program
|
|
! Carlo Cavazzoni - Gerardo Ballabio
|
|
! SISSA, Trieste, Italy - 1997-99
|
|
! Last modified: Tue Nov 2 08:03:11 MET 1999
|
|
! ----------------------------------------------
|
|
|
|
|
|
MODULE pseudopotential
|
|
|
|
! ... declare modules
|
|
|
|
USE kinds, ONLY: DP
|
|
USE splines, ONLY: spline_data
|
|
|
|
IMPLICIT NONE
|
|
SAVE
|
|
|
|
! declare module-scope variables
|
|
|
|
TYPE (spline_data), ALLOCATABLE :: vps_sp(:)
|
|
TYPE (spline_data), ALLOCATABLE :: dvps_sp(:)
|
|
!
|
|
TYPE (spline_data), ALLOCATABLE :: rhoc1_sp(:)
|
|
TYPE (spline_data), ALLOCATABLE :: rhocp_sp(:)
|
|
!
|
|
REAL(DP), ALLOCATABLE :: xgtab(:)
|
|
|
|
LOGICAL :: tpstab = .TRUE.
|
|
|
|
! ----------------------------------------------
|
|
|
|
CONTAINS
|
|
|
|
! ----------------------------------------------
|
|
|
|
SUBROUTINE deallocate_pseudopotential
|
|
|
|
USE splines, ONLY: kill_spline
|
|
USE local_pseudo, ONLY: deallocate_local_pseudo
|
|
USE uspp, ONLY: dvan
|
|
|
|
INTEGER :: i, j
|
|
|
|
CALL deallocate_local_pseudo()
|
|
!
|
|
IF( ALLOCATED( dvan ) ) DEALLOCATE( dvan )
|
|
IF( ALLOCATED( xgtab ) ) DEALLOCATE( xgtab )
|
|
!
|
|
IF( ALLOCATED( vps_sp ) ) THEN
|
|
DO i = 1, size(vps_sp)
|
|
CALL kill_spline(vps_sp(i),'a')
|
|
END DO
|
|
DEALLOCATE(vps_sp)
|
|
END IF
|
|
!
|
|
IF( ALLOCATED(dvps_sp) ) THEN
|
|
DO i = 1, size(dvps_sp)
|
|
CALL kill_spline(dvps_sp(i),'a')
|
|
END DO
|
|
DEALLOCATE(dvps_sp)
|
|
END IF
|
|
!
|
|
IF( ALLOCATED(rhoc1_sp) ) THEN
|
|
DO i = 1, size(rhoc1_sp)
|
|
CALL kill_spline(rhoc1_sp(i),'a')
|
|
END DO
|
|
DEALLOCATE(rhoc1_sp)
|
|
END IF
|
|
!
|
|
IF( ALLOCATED(rhocp_sp) ) THEN
|
|
DO i = 1, size(rhocp_sp)
|
|
CALL kill_spline(rhocp_sp(i),'a')
|
|
END DO
|
|
DEALLOCATE(rhocp_sp)
|
|
END IF
|
|
!
|
|
RETURN
|
|
END SUBROUTINE deallocate_pseudopotential
|
|
|
|
|
|
END MODULE pseudopotential
|
|
|
|
! ----------------------------------------------
|