mirror of https://gitlab.com/QEF/q-e.git
53 lines
2.0 KiB
Fortran
53 lines
2.0 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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!=----------------------------------------------------------------------------=!
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MODULE wavefunctions_module
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!=----------------------------------------------------------------------------=!
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USE kinds, ONLY : DP
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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(:,:) ! wavefunctions in the PW basis set
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! noncolinear case: first index
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! is a combined PW + spin index
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!
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COMPLEX(DP) , ALLOCATABLE, TARGET :: &
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psic(:), & ! additional memory for FFT
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psic_nc(:,:) ! as above 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_bgrp
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COMPLEX(DP), ALLOCATABLE :: c0_bgrp(:,:) ! wave functions at time t
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COMPLEX(DP), ALLOCATABLE :: cm_bgrp(:,:) ! wave functions at time t-delta t
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COMPLEX(DP), ALLOCATABLE :: phi_bgrp(:,:) ! |phi> = s'|c0> = |c0> + sum q_ij |i><j|c0>
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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_bgrp ) ) DEALLOCATE( phi_bgrp )
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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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END SUBROUTINE deallocate_wavefunctions
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!=----------------------------------------------------------------------------=!
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END MODULE wavefunctions_module
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!=----------------------------------------------------------------------------=!
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