mirror of https://gitlab.com/QEF/q-e.git
430 lines
16 KiB
Fortran
430 lines
16 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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#include "f_defs.h"
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!
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!----------------------------------------------------------------------------
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SUBROUTINE force_us( forcenl )
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!----------------------------------------------------------------------------
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!
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! ... nonlocal potential contribution to forces
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! ... wrapper
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!
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USE kinds, ONLY : DP
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USE control_flags, ONLY : gamma_only
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USE cell_base, ONLY : at, bg, tpiba
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USE ions_base, ONLY : nat, ntyp => nsp, ityp
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USE klist, ONLY : nks, xk, ngk
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USE gvect, ONLY : g
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USE uspp, ONLY : nkb, vkb, qq, deeq, qq_so, deeq_nc
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USE uspp_param, ONLY : upf, nh, newpseudo
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USE wvfct, ONLY : nbnd, npw, npwx, igk, wg, et
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USE lsda_mod, ONLY : lsda, current_spin, isk
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USE symme, ONLY : irt, s, nsym
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USE wavefunctions_module, ONLY : evc
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USE noncollin_module, ONLY : npol, noncolin
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USE spin_orb, ONLY : lspinorb
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USE io_files, ONLY : iunwfc, nwordwfc, iunigk
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USE buffers, ONLY : get_buffer
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USE becmod, ONLY : allocate_bec, deallocate_bec
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USE mp_global, ONLY : inter_pool_comm, intra_pool_comm
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USE mp, ONLY : mp_sum
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!
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IMPLICIT NONE
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!
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! ... the dummy variable
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!
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REAL(DP) :: forcenl(3,nat)
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! output: the nonlocal contribution
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!
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CALL allocate_bec ( nkb, nbnd )
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!
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IF ( gamma_only ) THEN
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!
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CALL force_us_gamma( forcenl )
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!
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ELSE
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!
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CALL force_us_k( forcenl )
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!
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END IF
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!
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CALL deallocate_bec ( )
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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 force_us_gamma( forcenl )
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!-----------------------------------------------------------------------
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!
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! ... calculation at gamma
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!
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USE becmod, ONLY : rbecp, calbec
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IMPLICIT NONE
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!
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REAL(DP) :: forcenl(3,nat)
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REAL(DP), ALLOCATABLE :: rdbecp (:,:,:)
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! auxiliary variable, contains <dbeta|psi>
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COMPLEX(DP), ALLOCATABLE :: vkb1(:,:)
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! auxiliary variable contains g*|beta>
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REAL(DP) :: ps
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INTEGER :: ik, ipol, ibnd, ig, ih, jh, na, nt, ikb, jkb, ijkb0
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! counters
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!
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!
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forcenl(:,:) = 0.D0
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!
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ALLOCATE( rdbecp( nkb, nbnd, 3 ) )
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ALLOCATE( vkb1( npwx, nkb ) )
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!
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IF ( nks > 1 ) REWIND iunigk
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!
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! ... the forces are a sum over the K points and the bands
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!
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DO ik = 1, nks
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IF ( lsda ) current_spin = isk(ik)
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!
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npw = ngk (ik)
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IF ( nks > 1 ) THEN
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READ( iunigk ) igk
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CALL get_buffer ( evc, nwordwfc, iunwfc, ik )
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IF ( nkb > 0 ) &
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CALL init_us_2( npw, igk, xk(1,ik), vkb )
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END IF
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!
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CALL calbec ( npw, vkb, evc, rbecp )
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!
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DO ipol = 1, 3
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DO jkb = 1, nkb
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DO ig = 1, npw
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vkb1(ig,jkb) = vkb(ig,jkb) * (0.D0,-1.D0) * g(ipol,igk(ig))
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END DO
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END DO
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!
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CALL calbec ( npw, vkb1, evc, rdbecp(:,:,ipol) )
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!
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END DO
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!
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ijkb0 = 0
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DO nt = 1, ntyp
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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, nbnd
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ps = deeq(ih,ih,na,current_spin) - &
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et(ibnd,ik) * qq(ih,ih,nt)
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DO ipol = 1, 3
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forcenl(ipol,na) = forcenl(ipol,na) - &
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ps * wg(ibnd,ik) * 2.D0 * tpiba * &
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rdbecp(ikb,ibnd,ipol) *rbecp(ikb,ibnd)
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END DO
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END DO
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!
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IF ( upf(nt)%tvanp .OR. newpseudo(nt) ) THEN
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!
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! ... in US case there is a contribution for jh<>ih.
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! ... We use here the symmetry in the interchange
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! ... of ih and jh
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!
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DO jh = ( ih + 1 ), nh(nt)
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jkb = ijkb0 + jh
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DO ibnd = 1, nbnd
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ps = deeq(ih,jh,na,current_spin) - &
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et(ibnd,ik) * qq(ih,jh,nt)
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DO ipol = 1, 3
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forcenl(ipol,na) = forcenl(ipol,na) - &
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ps * wg(ibnd,ik) * 2.d0 * tpiba * &
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(rdbecp(ikb,ibnd,ipol) *rbecp(jkb,ibnd) + &
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rdbecp(jkb,ibnd,ipol) *rbecp(ikb,ibnd) )
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END DO
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END DO
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END DO
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END IF
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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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END DO
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END DO
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!
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! ... The total D matrix depends on the ionic position via the
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! ... augmentation part \int V_eff Q dr, the term deriving from the
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! ... derivative of Q is added in the routine addusforce
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!
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CALL addusforce( forcenl )
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!
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#ifdef __PARA
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!
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! ... collect contributions across pools
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!
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CALL mp_sum( forcenl, inter_pool_comm )
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#endif
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!
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! ... Since our summation over k points was only on the irreducible
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! ... BZ we have to symmetrize the forces. The symmetry matrices are
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! ... in the crystal basis so...
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! ... Transform to crystal axis...
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!
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DO na = 1, nat
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CALL trnvect( forcenl(1,na), at, bg, -1 )
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END DO
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!
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! ... symmetrize...
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!
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CALL symvect( nat, forcenl, nsym, s, irt )
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!
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! ... and transform back to cartesian axis
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!
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DO na = 1, nat
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CALL trnvect( forcenl(1,na), at, bg, 1 )
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END DO
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!
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DEALLOCATE( vkb1 )
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DEALLOCATE(rdbecp )
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!
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RETURN
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!
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END SUBROUTINE force_us_gamma
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!
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!-----------------------------------------------------------------------
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SUBROUTINE force_us_k( forcenl )
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!-----------------------------------------------------------------------
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!
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USE becmod, ONLY : becp, becp_nc, calbec
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IMPLICIT NONE
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!
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REAL(DP) :: forcenl(3,nat)
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COMPLEX(DP), ALLOCATABLE :: dbecp(:,:,:), dbecp_nc(:,:,:,:)
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! auxiliary variable contains <beta|psi> and <dbeta|psi>
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COMPLEX(DP), ALLOCATABLE :: vkb1(:,:)
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! auxiliary variable contains g*|beta>
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COMPLEX(DP) :: psc(2,2), fac
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REAL(DP) :: ps
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INTEGER :: ik, ipol, ibnd, ig, ih, jh, na, nt, ikb, jkb, ijkb0, &
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is, js
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! counters
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!
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!
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forcenl(:,:) = 0.D0
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!
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IF (noncolin) then
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ALLOCATE( dbecp_nc(nkb,npol,nbnd,3) )
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ELSE
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ALLOCATE( dbecp( nkb, nbnd, 3 ) )
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ENDIF
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ALLOCATE( vkb1( npwx, nkb ) )
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!
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IF ( nks > 1 ) REWIND iunigk
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!
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! ... the forces are a sum over the K points and the bands
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!
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DO ik = 1, nks
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IF ( lsda ) current_spin = isk(ik)
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!
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npw = ngk(ik)
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IF ( nks > 1 ) THEN
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READ( iunigk ) igk
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CALL get_buffer ( evc, nwordwfc, iunwfc, ik )
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IF ( nkb > 0 ) &
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CALL init_us_2( npw, igk, xk(1,ik), vkb )
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END IF
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!
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IF (noncolin) THEN
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CALL calbec ( npw, vkb, evc, becp_nc)
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ELSE
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CALL calbec ( npw, vkb, evc, becp)
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ENDIF
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!
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DO ipol = 1, 3
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DO jkb = 1, nkb
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DO ig = 1, npw
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vkb1(ig,jkb) = vkb(ig,jkb)*(0.D0,-1.D0)*g(ipol,igk(ig))
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END DO
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END DO
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!
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IF (noncolin) THEN
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IF ( nkb > 0 ) &
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CALL ZGEMM( 'C', 'N', nkb, nbnd*npol, npw, ( 1.D0, 0.D0 ),&
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vkb1, npwx, evc, npwx, ( 0.D0, 0.D0 ), &
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dbecp_nc(1,1,1,ipol), nkb )
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ELSE
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IF ( nkb > 0 ) &
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CALL ZGEMM( 'C', 'N', nkb, nbnd, npw, ( 1.D0, 0.D0 ), &
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vkb1, npwx, evc, npwx, ( 0.D0, 0.D0 ), &
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dbecp(1,1,ipol), nkb )
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END IF
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END DO
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!
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ijkb0 = 0
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DO nt = 1, ntyp
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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, nbnd
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IF (noncolin) THEN
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IF (lspinorb) THEN
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psc(1,1)=deeq_nc(ih,ih,na,1)-et(ibnd,ik)* &
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qq_so(ih,ih,1,nt)
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psc(1,2)=deeq_nc(ih,ih,na,2)-et(ibnd,ik)* &
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qq_so(ih,ih,2,nt)
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psc(2,1)=deeq_nc(ih,ih,na,3)-et(ibnd,ik)* &
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qq_so(ih,ih,3,nt)
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psc(2,2)=deeq_nc(ih,ih,na,4)-et(ibnd,ik)* &
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qq_so(ih,ih,4,nt)
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ELSE
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psc(1,1)=deeq_nc(ih,ih,na,1)- &
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et(ibnd,ik)*qq(ih,ih,nt)
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psc(1,2)=deeq_nc(ih,ih,na,2)
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psc(2,1)=deeq_nc(ih,ih,na,3)
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psc(2,2)=deeq_nc(ih,ih,na,4)- &
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et(ibnd,ik)*qq(ih,ih,nt)
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END IF
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fac=wg(ibnd,ik)
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DO ipol=1,3
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DO is=1,npol
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DO js=1,npol
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forcenl(ipol,na) = forcenl(ipol,na)- &
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psc(is,js)*fac*tpiba*( &
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CONJG(dbecp_nc(ikb,is,ibnd,ipol))* &
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becp_nc(ikb,js,ibnd)+ &
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CONJG(becp_nc(ikb,is,ibnd))* &
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dbecp_nc(ikb,js,ibnd,ipol) )
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END DO
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END DO
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END DO
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ELSE
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ps = deeq(ih,ih,na,current_spin) - &
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et(ibnd,ik) * qq(ih,ih,nt)
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DO ipol=1,3
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forcenl(ipol,na) = forcenl(ipol,na) - &
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ps * wg(ibnd,ik) * 2.D0 * tpiba * &
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DBLE( CONJG( dbecp(ikb,ibnd,ipol) ) * &
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becp(ikb,ibnd) )
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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 ( upf(nt)%tvanp .OR. newpseudo(nt) ) THEN
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!
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! ... in US case there is a contribution for jh<>ih.
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! ... We use here the symmetry in the interchange
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! ... of ih and jh
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!
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DO jh = ( ih + 1 ), nh(nt)
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jkb = ijkb0 + jh
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DO ibnd = 1, nbnd
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IF (noncolin) THEN
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IF (lspinorb) THEN
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psc(1,1)=deeq_nc(ih,jh,na,1)-et(ibnd,ik)* &
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qq_so(ih,jh,1,nt)
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psc(1,2)=deeq_nc(ih,jh,na,2)-et(ibnd,ik)* &
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qq_so(ih,jh,2,nt)
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psc(2,1)=deeq_nc(ih,jh,na,3)-et(ibnd,ik)* &
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qq_so(ih,jh,3,nt)
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psc(2,2)=deeq_nc(ih,jh,na,4)-et(ibnd,ik)* &
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qq_so(ih,jh,4,nt)
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ELSE
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psc(1,1)=deeq_nc(ih,jh,na,1) &
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-et(ibnd,ik)*qq(ih,jh,nt)
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psc(1,2)=deeq_nc(ih,jh,na,2)
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psc(2,1)=deeq_nc(ih,jh,na,3)
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psc(2,2)=deeq_nc(ih,jh,na,4) &
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-et(ibnd,ik)*qq(ih,jh,nt)
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END IF
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fac=wg(ibnd,ik)
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DO ipol=1,3
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DO is=1,npol
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DO js=1,npol
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forcenl(ipol,na) &
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=forcenl(ipol,na)- &
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psc(is,js)*fac*tpiba*( &
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CONJG(dbecp_nc(ikb,is,ibnd,ipol))* &
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becp_nc(jkb,js,ibnd)+ &
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CONJG(becp_nc(ikb,is,ibnd))* &
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dbecp_nc(jkb,js,ibnd,ipol) + &
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CONJG(dbecp_nc(jkb,is,ibnd,ipol))* &
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becp_nc(ikb,js,ibnd)+ &
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CONJG(becp_nc(jkb,is,ibnd))* &
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dbecp_nc(ikb,js,ibnd,ipol) )
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END DO
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END DO
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END DO
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ELSE
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ps = deeq(ih,jh,na,current_spin) - &
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et(ibnd,ik) * qq (ih,jh,nt)
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DO ipol = 1, 3
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forcenl(ipol,na) = forcenl (ipol,na) - &
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ps * wg(ibnd,ik) * 2.D0 * tpiba * &
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DBLE( CONJG( dbecp(ikb,ibnd,ipol) ) * &
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becp(jkb,ibnd) + &
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dbecp(jkb,ibnd,ipol) * &
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CONJG( becp(ikb,ibnd) ) )
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END DO
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END IF
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END DO
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END DO
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END IF ! tvanp
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END DO ! ih = 1, nh(nt)
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ijkb0 = ijkb0 + nh(nt)
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END IF ! ityp(na) == nt
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END DO ! nat
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END DO ! ntyp
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END DO ! nks
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!
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#ifdef __PARA
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CALL mp_sum( forcenl , intra_pool_comm )
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#endif
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!
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DEALLOCATE( vkb1 )
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IF (noncolin) THEN
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DEALLOCATE( dbecp_nc )
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ELSE
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DEALLOCATE( dbecp )
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ENDIF
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!
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! ... The total D matrix depends on the ionic position via the
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! ... augmentation part \int V_eff Q dr, the term deriving from the
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! ... derivative of Q is added in the routine addusforce
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!
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CALL addusforce( forcenl )
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!
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#ifdef __PARA
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!
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! ... collect contributions across pools
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!
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CALL mp_sum( forcenl, inter_pool_comm )
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#endif
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!
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! ... Since our summation over k points was only on the irreducible
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! ... BZ we have to symmetrize the forces. The symmetry matrices are
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! ... in the crystal basis so...
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! ... Transform to crystal axis...
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!
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DO na = 1, nat
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CALL trnvect( forcenl(1,na), at, bg, -1 )
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END DO
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!
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! ... symmetrize...
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!
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CALL symvect( nat, forcenl, nsym, s, irt )
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!
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! ... and transform back to cartesian axis
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!
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DO na = 1, nat
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CALL trnvect( forcenl(1,na), at, bg, 1 )
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END DO
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!
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RETURN
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!
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END SUBROUTINE force_us_k
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!
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END SUBROUTINE force_us
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