! ! Copyright (C) 2002-2011 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 . ! !=----------------------------------------------------------------------------=! MODULE wavefunctions_module !=----------------------------------------------------------------------------=! USE kinds, ONLY : DP IMPLICIT NONE SAVE ! COMPLEX(DP), ALLOCATABLE, TARGET :: & evc(:,:) ! wavefunctions in the PW basis set ! noncolinear case: first index ! is a combined PW + spin index ! COMPLEX(DP) , ALLOCATABLE, TARGET :: & psic(:), & ! additional memory for FFT psic_nc(:,:) ! as above for the noncolinear case ! ! ! electronic wave functions, CPV code ! distributed over gvector and bands ! !dir$ attributes align: 4096 :: c0_bgrp, cm_bgrp, phi_bgrp COMPLEX(DP), ALLOCATABLE :: c0_bgrp(:,:) ! wave functions at time t COMPLEX(DP), ALLOCATABLE :: cm_bgrp(:,:) ! wave functions at time t-delta t COMPLEX(DP), ALLOCATABLE :: phi_bgrp(:,:) ! |phi> = s'|c0> = |c0> + sum q_ij |i> ! for hybrid functionals in CP with Wannier functions COMPLEX(DP), ALLOCATABLE :: cv0(:,:) ! Lingzhu Kong CONTAINS SUBROUTINE deallocate_wavefunctions IF( ALLOCATED( cv0) ) DEALLOCATE( cv0) ! Lingzhu Kong IF( ALLOCATED( c0_bgrp ) ) DEALLOCATE( c0_bgrp ) IF( ALLOCATED( cm_bgrp ) ) DEALLOCATE( cm_bgrp ) IF( ALLOCATED( phi_bgrp ) ) DEALLOCATE( phi_bgrp ) IF( ALLOCATED( psic_nc ) ) DEALLOCATE( psic_nc ) IF( ALLOCATED( psic ) ) DEALLOCATE( psic ) IF( ALLOCATED( evc ) ) DEALLOCATE( evc ) END SUBROUTINE deallocate_wavefunctions !=----------------------------------------------------------------------------=! END MODULE wavefunctions_module !=----------------------------------------------------------------------------=!