mirror of https://gitlab.com/QEF/q-e.git
269 lines
7.6 KiB
Fortran
269 lines
7.6 KiB
Fortran
!
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! Copyright (C) 2001-2007 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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!
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!----------------------------------------------------------------------------
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SUBROUTINE s_psi( lda, n, m, psi, spsi )
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!----------------------------------------------------------------------------
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!
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! ... This routine applies the S matrix to m wavefunctions psi
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! ... and puts the results in spsi.
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! ... Requires the products of psi with all beta functions
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! ... in array becp(nkb,m) (calculated in h_psi or by calbec)
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!
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! ... input:
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!
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! ... lda leading dimension of arrays psi, spsi
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! ... n true dimension of psi, spsi
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! ... m number of states psi
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! ... psi
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!
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! ... output:
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!
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! ... spsi S*psi
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!
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USE kinds, ONLY : DP
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USE uspp, ONLY : vkb, nkb, qq, okvan
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USE uspp_param, ONLY : upf, nh
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USE ldaU, ONLY : lda_plus_u
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USE ions_base, ONLY : nat, nsp, ityp
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USE control_flags, ONLY: gamma_only
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USE noncollin_module, ONLY: npol, noncolin
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!
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IMPLICIT NONE
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!
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! ... First the dummy variables
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!
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INTEGER :: lda, n, m
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COMPLEX(DP) :: psi(lda*npol,m), spsi(lda*npol,m)
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!
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! ... initialize spsi
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!
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spsi = psi
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!
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IF ( nkb == 0 .OR. .NOT. okvan ) RETURN
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!
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CALL start_clock( 's_psi' )
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!
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! ... The product with the beta functions
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!
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IF ( gamma_only ) THEN
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!
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CALL s_psi_gamma()
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!
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ELSE IF ( noncolin ) THEN
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!
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CALL s_psi_nc()
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!
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ELSE
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!
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CALL s_psi_k()
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!
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END IF
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!
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CALL stop_clock( 's_psi' )
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!
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RETURN
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!
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CONTAINS
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!
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!-----------------------------------------------------------------------
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SUBROUTINE s_psi_gamma()
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!-----------------------------------------------------------------------
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!
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! ... gamma version
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!
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USE becmod, ONLY : bec_type, becp
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!
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IMPLICIT NONE
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!
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! ... here the local variables
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!
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INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ibnd
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! counters
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REAL(DP), ALLOCATABLE :: ps(:,:)
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! the product vkb and psi
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!
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!
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ALLOCATE( ps( nkb, m ) )
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!
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ps(:,:) = 0.D0
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!
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ijkb0 = 0
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DO nt = 1, nsp
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IF ( upf(nt)%tvanp ) THEN
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DO na = 1, nat
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IF ( ityp(na) == nt ) THEN
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DO ibnd = 1, m
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DO jh = 1, nh(nt)
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jkb = ijkb0 + jh
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DO ih = 1, nh(nt)
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ikb = ijkb0 + ih
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ps(ikb,ibnd) = ps(ikb,ibnd) + &
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qq(ih,jh,nt) * becp%r(jkb,ibnd)
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END DO
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END DO
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END DO
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ijkb0 = ijkb0 + nh(nt)
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END IF
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END DO
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ELSE
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DO na = 1, nat
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IF ( ityp(na) == nt ) ijkb0 = ijkb0 + nh(nt)
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END DO
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END IF
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END DO
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!
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IF ( m == 1 ) THEN
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!
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CALL DGEMV( 'N', 2 * n, nkb, 1.D0, vkb, &
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2 * lda, ps, 1, 1.D0, spsi, 1 )
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!
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ELSE
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!
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CALL DGEMM( 'N', 'N', 2 * n, m, nkb, 1.D0, vkb, &
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2 * lda, ps, nkb, 1.D0, spsi, 2 * lda )
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!
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END IF
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!
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DEALLOCATE( ps )
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!
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RETURN
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!
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END SUBROUTINE s_psi_gamma
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!
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!-----------------------------------------------------------------------
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SUBROUTINE s_psi_k()
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!-----------------------------------------------------------------------
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!
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! ... k-points version
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!
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USE becmod, ONLY : becp
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!
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IMPLICIT NONE
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!
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! ... local variables
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!
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INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ibnd
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! counters
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COMPLEX(DP), ALLOCATABLE :: ps(:,:)
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! the product vkb and psi
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!
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ALLOCATE( ps( nkb, m ) )
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!
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ps(:,:) = ( 0.D0, 0.D0 )
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!
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ijkb0 = 0
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DO nt = 1, nsp
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IF ( upf(nt)%tvanp ) THEN
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DO na = 1, nat
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IF ( ityp(na) == nt ) THEN
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DO ibnd = 1, m
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DO jh = 1, nh(nt)
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jkb = ijkb0 + jh
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DO ih = 1, nh(nt)
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ikb = ijkb0 + ih
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ps(ikb,ibnd) = ps(ikb,ibnd) + &
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qq(ih,jh,nt) * becp%k(jkb,ibnd)
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END DO
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END DO
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END DO
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ijkb0 = ijkb0 + nh(nt)
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END IF
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END DO
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ELSE
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DO na = 1, nat
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IF ( ityp(na) == nt ) ijkb0 = ijkb0 + nh(nt)
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END DO
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END IF
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END DO
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!
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IF ( m == 1 ) THEN
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!
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CALL ZGEMV( 'N', n, nkb, ( 1.D0, 0.D0 ), vkb, &
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lda, ps, 1, ( 1.D0, 0.D0 ), spsi, 1 )
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!
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ELSE
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!
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CALL ZGEMM( 'N', 'N', n, m, nkb, ( 1.D0, 0.D0 ), vkb, &
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lda, ps, nkb, ( 1.D0, 0.D0 ), spsi, lda )
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!
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END IF
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!
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DEALLOCATE( ps )
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!
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RETURN
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!
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END SUBROUTINE s_psi_k
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!
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!
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!-----------------------------------------------------------------------
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SUBROUTINE s_psi_nc ( )
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!-----------------------------------------------------------------------
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!
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USE uspp, ONLY: qq_so
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USE becmod, ONLY: bec_type, becp
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USE spin_orb, ONLY: lspinorb
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IMPLICIT NONE
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!
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! here the local variables
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!
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INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ibnd, ipol
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! counters
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COMPLEX (DP), ALLOCATABLE :: ps (:,:,:)
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! the product vkb and psi
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!
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ALLOCATE (ps(nkb,npol,m))
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ps(:,:,:) = (0.D0,0.D0)
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!
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ijkb0 = 0
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do nt = 1, nsp
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if ( upf(nt)%tvanp ) then
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do na = 1, nat
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if (ityp (na) == nt) then
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do ih = 1,nh(nt)
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ikb = ijkb0 + ih
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do ibnd = 1, m
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do jh = 1, nh (nt)
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jkb = ijkb0 + jh
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if (lspinorb) then
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ps(ikb,1,ibnd)=ps(ikb,1,ibnd) + &
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qq_so(ih,jh,1,nt)*becp%nc(jkb,1,ibnd)+ &
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qq_so(ih,jh,2,nt)*becp%nc(jkb,2,ibnd)
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ps(ikb,2,ibnd)=ps(ikb,2,ibnd) + &
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qq_so(ih,jh,3,nt)*becp%nc(jkb,1,ibnd)+ &
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qq_so(ih,jh,4,nt)*becp%nc(jkb,2,ibnd)
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else
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do ipol=1,npol
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ps(ikb,ipol,ibnd)=ps(ikb,ipol,ibnd) + &
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qq(ih,jh,nt)*becp%nc(jkb,ipol,ibnd)
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enddo
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endif
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enddo
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enddo
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enddo
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ijkb0 = ijkb0 + nh (nt)
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endif
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enddo
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else
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do na = 1, nat
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if (ityp (na) == nt) ijkb0 = ijkb0 + nh (nt)
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enddo
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endif
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enddo
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call ZGEMM ('N', 'N', n, m*npol, nkb, (1.d0, 0.d0) , vkb, &
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lda, ps, nkb, (1.d0, 0.d0) , spsi(1,1), lda)
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DEALLOCATE(ps)
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RETURN
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END SUBROUTINE s_psi_nc
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END SUBROUTINE s_psi
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