mirror of https://gitlab.com/QEF/q-e.git
110 lines
4.0 KiB
Fortran
110 lines
4.0 KiB
Fortran
!
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! Copyright (C) 2002-2011 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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#if defined(__CUDA)
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#define PINMEM ,PINNED
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#else
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#define PINMEM
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#endif
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!=----------------------------------------------------------------------------=!
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MODULE wavefunctions
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!=----------------------------------------------------------------------------=!
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!! Wavefunction arrays.
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!
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USE kinds, ONLY : DP
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#if defined (__CUDA)
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USE cudafor
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#endif
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IMPLICIT NONE
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SAVE
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!
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COMPLEX(DP), ALLOCATABLE, TARGET :: &
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evc(:,:)
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!! wavefunctions in the PW basis set.
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!! noncolinear case: first index is a combined PW + spin index
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!
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#if defined(__CUDA)
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attributes(PINNED) :: evc
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#endif
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!
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COMPLEX(DP) , ALLOCATABLE, TARGET :: psic(:)
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!! additional memory for FFT
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COMPLEX(DP) , ALLOCATABLE, TARGET :: psic_nc(:,:)
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!! additional memory for FFT for the noncolinear case
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!
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!
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! electronic wave functions, CPV code
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! distributed over gvector and bands
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!
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!dir$ attributes align: 4096 :: c0_bgrp, cm_bgrp, phi
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COMPLEX(DP), ALLOCATABLE PINMEM :: c0_bgrp(:,:) ! wave functions at time t
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COMPLEX(DP), ALLOCATABLE PINMEM :: cm_bgrp(:,:) ! wave functions at time t-delta t
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COMPLEX(DP), ALLOCATABLE :: phi(:,:) ! |phi> = s'|c0> = |c0> + sum q_ij |i><j|c0>
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COMPLEX(DP), ALLOCATABLE :: c0_d(:,:) ! wave functions at time t
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COMPLEX(DP), ALLOCATABLE :: cm_d(:,:) ! wave functions at time t-delta t
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#if defined (__CUDA)
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ATTRIBUTES(DEVICE) :: c0_d, cm_d, phi
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#endif
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! for hybrid functionals in CP with Wannier functions
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COMPLEX(DP), ALLOCATABLE :: cv0(:,:) ! Lingzhu Kong
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CONTAINS
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SUBROUTINE deallocate_wavefunctions
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IF( ALLOCATED( cv0) ) DEALLOCATE( cv0) ! Lingzhu Kong
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IF( ALLOCATED( c0_bgrp ) ) DEALLOCATE( c0_bgrp )
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IF( ALLOCATED( cm_bgrp ) ) DEALLOCATE( cm_bgrp )
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IF( ALLOCATED( phi ) ) DEALLOCATE( phi )
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IF( ALLOCATED( psic_nc ) ) DEALLOCATE( psic_nc )
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IF( ALLOCATED( psic ) ) DEALLOCATE( psic )
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IF( ALLOCATED( evc ) ) DEALLOCATE( evc )
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#if defined (__CUDA)
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IF( ALLOCATED( c0_d ) ) DEALLOCATE( c0_d )
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IF( ALLOCATED( cm_d ) ) DEALLOCATE( cm_d )
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#endif
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END SUBROUTINE deallocate_wavefunctions
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SUBROUTINE allocate_cp_wavefunctions( ngw, nbspx, vnbsp, lwfpbe0nscf )
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INTEGER, INTENT(IN) :: ngw, nbspx, vnbsp
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LOGICAL, INTENT(IN) :: lwfpbe0nscf
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INTEGER :: ierr
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ALLOCATE( c0_bgrp( ngw, nbspx ), STAT=ierr )
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IF( ierr /= 0 ) &
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CALL errore( ' allocate_cp_wavefunctions ', ' allocating on CPU ', ABS( ierr ) )
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c0_bgrp = (0_DP,0_DP)
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ALLOCATE( cm_bgrp( ngw, nbspx ), STAT=ierr )
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IF( ierr /= 0 ) &
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CALL errore( ' allocate_cp_wavefunctions ', ' allocating on CPU ', ABS( ierr ) )
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cm_bgrp = (0_DP,0_DP)
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ALLOCATE( phi( ngw, nbspx ), STAT=ierr )
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IF( ierr /= 0 ) &
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CALL errore( ' allocate_cp_wavefunctions ', ' allocating on CPU ', ABS( ierr ) )
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phi = (0_DP,0_DP)
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IF(lwfpbe0nscf) THEN
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ALLOCATE(cv0( ngw, vnbsp ), STAT=ierr ) ! Lingzhu Kong
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IF( ierr /= 0 ) &
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CALL errore( ' allocate_cp_wavefunctions ', ' allocating on CPU ', ABS( ierr ) )
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cv0 = (0_DP,0_DP)
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END IF
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#if defined (__CUDA)
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ALLOCATE( c0_d( ngw, nbspx ), STAT=ierr )
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IF( ierr /= 0 ) &
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CALL errore( ' allocate_cp_wavefunctions ', ' allocating on GPU ', ABS( ierr ) )
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ALLOCATE( cm_d( ngw, nbspx ), STAT=ierr )
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IF( ierr /= 0 ) &
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CALL errore( ' allocate_cp_wavefunctions ', ' allocating on GPU ', ABS( ierr ) )
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#endif
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END SUBROUTINE
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!=----------------------------------------------------------------------------=!
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END MODULE wavefunctions
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!=----------------------------------------------------------------------------=!
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