mirror of https://gitlab.com/QEF/q-e.git
593 lines
21 KiB
Fortran
593 lines
21 KiB
Fortran
!
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! Copyright (C) 2002-2009 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_hub(forceh)
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!----------------------------------------------------------------------
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!
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! This routine computes the Hubbard contribution to the force. It gives
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! in output the product (dE_{hub}/dn_{ij}^{alpha})(dn_{ij}^{alpha}
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! /du(alpha,ipol)) which is the force acting on the atom at tau_{alpha}
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! (in the unit cell) along the direction ipol.
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat, ityp
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USE cell_base, ONLY : at, bg
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USE ldaU, ONLY : hubbard_lmax, hubbard_l, hubbard_u, &
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hubbard_alpha, U_projection, &
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swfcatom
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USE symme, ONLY : s, nsym, irt
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USE io_files, ONLY : prefix, iunocc
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USE wvfct, ONLY : nbnd, npwx, npw, igk
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USE control_flags, ONLY : gamma_only
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USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
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USE scf, ONLY : v
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USE mp_global, ONLY : me_pool, my_pool_id, inter_pool_comm, intra_pool_comm
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USE mp, ONLY : mp_sum
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USE basis, ONLY : natomwfc
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USE becmod, ONLY : becp, rbecp, calbec
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USE uspp, ONLY : nkb, vkb
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USE uspp_param, ONLY : upf
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USE wavefunctions_module, ONLY : evc
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USE klist, ONLY : nks, xk, ngk
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USE io_files, ONLY : iunigk, nwordwfc, iunwfc, &
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iunat, iunsat, nwordatwfc
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USE buffers, ONLY : get_buffer
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IMPLICIT NONE
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REAL (DP) :: forceh(3,nat) ! output: the Hubbard forces
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COMPLEX (DP), ALLOCATABLE :: proj(:,:), spsi(:,:)
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! proj(natomwfc,nbnd), spsi(npwx,nbnd)
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REAL (DP), ALLOCATABLE :: rproj(:,:), dns(:,:,:,:)
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! dns(ldim,ldim,nspin,nat) ! the derivative of the atomic occupations
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INTEGER, ALLOCATABLE :: offset(:)
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! offset(nat) : offset of d electrons of atom d in the natomwfc ordering
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COMPLEX (DP) :: c_one, c_zero
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INTEGER :: alpha, na, nt, is, m1, m2, ipol, ldim, l, n, ik
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INTEGER :: counter
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IF (U_projection .NE. "atomic") CALL errore("force_hub", &
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" forces for this U_projection_type not implemented",1)
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ldim= 2 * Hubbard_lmax + 1
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ALLOCATE ( dns(ldim,ldim,nspin,nat), offset(nat), spsi(npwx,nbnd) )
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IF ( gamma_only ) THEN
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ALLOCATE ( rbecp(nkb,nbnd), rproj(natomwfc,nbnd) )
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ELSE
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ALLOCATE ( becp(nkb,nbnd), proj(natomwfc,nbnd) )
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END IF
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forceh(:,:) = 0.d0
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counter = 0
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DO na=1,nat
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offset(na) = 0
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nt=ityp(na)
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DO n=1,upf(nt)%nwfc
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IF (upf(nt)%oc(n) >= 0.d0) THEN
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l=upf(nt)%lchi(n)
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IF (l == Hubbard_l(nt)) offset(na) = counter
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counter = counter + 2 * l + 1
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END IF
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END DO
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END DO
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IF (counter /= natomwfc) &
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CALL errore('new_ns','Internal error: nstart<>counter',1)
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!
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! we start a loop on k points
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!
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IF (nks > 1) REWIND (iunigk)
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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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! now we need the first derivative of proj with respect to tau(alpha,ipol)
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!
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npw = ngk (ik)
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IF (nks > 1) READ (iunigk) igk
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CALL get_buffer (evc, nwordwfc, iunwfc, ik)
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CALL davcio(swfcatom,nwordatwfc,iunsat,ik,-1)
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CALL init_us_2 (npw,igk,xk(1,ik),vkb)
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IF ( gamma_only ) THEN
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CALL calbec( npw, swfcatom, evc, rproj )
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CALL calbec( npw, vkb, evc, rbecp )
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ELSE
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CALL calbec( npw, swfcatom, evc, proj )
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CALL calbec( npw, vkb, evc, becp )
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ENDIF
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CALL s_psi (npwx, npw, nbnd, evc, spsi )
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! read atomic wfc - swfcatom is used here as work space
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CALL davcio(swfcatom,nwordatwfc,iunat,ik,-1)
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DO ipol = 1,3
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DO alpha = 1,nat ! the displaced atom
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IF ( gamma_only ) THEN
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CALL dndtau_gamma(ldim,offset,rproj,swfcatom,spsi,alpha,ipol,dns)
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ELSE
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CALL dndtau_k (ldim,offset,proj,swfcatom,spsi,alpha,ipol,ik,dns)
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ENDIF
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DO na = 1,nat ! the Hubbard atom
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nt = ityp(na)
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IF (Hubbard_U(nt).NE.0.d0.OR. Hubbard_alpha(nt).NE.0.d0) THEN
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DO is = 1,nspin
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DO m2 = 1,ldim
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DO m1 = 1,ldim
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forceh(ipol,alpha) = forceh(ipol,alpha) - &
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v%ns(m2,m1,is,na) * dns(m1,m2,is,na)
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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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END DO
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END DO
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END DO
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#ifdef __PARA
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CALL mp_sum( forceh, inter_pool_comm )
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#endif
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DEALLOCATE(dns, offset, spsi)
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IF ( gamma_only ) THEN
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DEALLOCATE ( rproj, rbecp )
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ELSE
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DEALLOCATE ( proj, becp )
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END IF
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IF (nspin.EQ.1) forceh(:,:) = 2.d0 * forceh(:,:)
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!
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! The symmetry matrices are 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(forceh(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,forceh,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(forceh(1,na),at,bg, 1)
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END DO
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RETURN
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END SUBROUTINE force_hub
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!
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!-----------------------------------------------------------------------
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SUBROUTINE dndtau_k (ldim, offset, proj, wfcatom, spsi, alpha, ipol, ik, dns)
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!-----------------------------------------------------------------------
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!
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! This routine computes the derivative of the ns with respect to the ionic
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! displacement u(alpha,ipol) used to obtain the Hubbard contribution to the
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! atomic forces.
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat, ityp
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USE basis, ONLY : natomwfc
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USE lsda_mod, ONLY : nspin, current_spin
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USE ldaU, ONLY : Hubbard_U, Hubbard_alpha, Hubbard_l
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USE wvfct, ONLY : nbnd, npwx, npw, wg
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: alpha, ipol, ik, ldim, offset(nat)
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! offset(nat): offset of d electrons of atom d in the natomwfc ordering
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COMPLEX (DP), INTENT(IN) :: &
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proj(natomwfc,nbnd), wfcatom(npwx,natomwfc), spsi(npwx,nbnd)
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REAL (DP), INTENT (OUT) :: dns(ldim,ldim,nspin,nat)
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!
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INTEGER :: ibnd, is, na, nt, m1, m2
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COMPLEX (DP), ALLOCATABLE :: dproj(:,:)
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!
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!
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CALL start_clock('dndtau')
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!
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ALLOCATE ( dproj(natomwfc,nbnd) )
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CALL dprojdtau_k ( wfcatom, spsi, alpha, ipol, offset(alpha), dproj )
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!
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! compute the derivative of occupation numbers (the quantities dn(m1,m2))
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! of the atomic orbitals. They are real quantities as well as n(m1,m2)
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!
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dns(:,:,:,:) = 0.d0
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DO na = 1,nat
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nt = ityp(na)
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IF ( Hubbard_U(nt) /= 0.d0 .OR. Hubbard_alpha(nt) /= 0.d0) THEN
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DO m1 = 1, 2*Hubbard_l(nt)+1
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DO m2 = m1, 2*Hubbard_l(nt)+1
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DO ibnd = 1,nbnd
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dns(m1,m2,current_spin,na) = dns(m1,m2,current_spin,na) + &
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wg(ibnd,ik) * &
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DBLE( proj(offset(na)+m1,ibnd) * &
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CONJG(dproj(offset(na)+m2,ibnd)) + &
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dproj(offset(na)+m1,ibnd) * &
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CONJG(proj(offset(na)+m2,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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DEALLOCATE ( dproj )
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!
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! In nspin.eq.1 k-point weight wg is normalized to 2 el/band
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! in the whole BZ but we are interested in dns of one spin component
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!
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IF (nspin == 1) dns = 0.5d0 * dns
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!
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! impose hermiticity of dn_{m1,m2}
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!
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DO na = 1,nat
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DO is = 1,nspin
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DO m1 = 1,ldim
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DO m2 = m1+1,ldim
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dns(m2,m1,is,na) = dns(m1,m2,is,na)
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END DO
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END DO
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END DO
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END DO
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CALL stop_clock('dndtau')
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RETURN
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END SUBROUTINE dndtau_k
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!
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!-----------------------------------------------------------------------
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SUBROUTINE dndtau_gamma (ldim, offset, rproj, wfcatom, spsi, alpha, ipol, dns)
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!-----------------------------------------------------------------------
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!
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! This routine computes the derivative of the ns with respect to the ionic
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! displacement u(alpha,ipol) used to obtain the Hubbard contribution to the
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! atomic forces.
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat, ityp
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USE basis, ONLY : natomwfc
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USE lsda_mod, ONLY : nspin, current_spin
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USE ldaU, ONLY : Hubbard_U, Hubbard_alpha, Hubbard_l
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USE wvfct, ONLY : nbnd, npwx, npw, wg
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: alpha, ipol, ldim, offset(nat)
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! offset(nat): offset of d electrons of atom d in the natomwfc ordering
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COMPLEX (DP), INTENT(IN) :: wfcatom(npwx,natomwfc), spsi(npwx,nbnd)
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REAL(DP), INTENT (IN) :: rproj(natomwfc,nbnd)
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REAL (DP), INTENT (OUT) :: dns(ldim,ldim,nspin,nat)
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!
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INTEGER :: ibnd, is, na, nt, m1, m2, ik=1
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REAL (DP), ALLOCATABLE :: dproj(:,:)
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!
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!
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CALL start_clock('dndtau')
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!
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ALLOCATE ( dproj(natomwfc,nbnd) )
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CALL dprojdtau_gamma ( wfcatom, spsi, alpha, ipol, offset(alpha), dproj )
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!
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! compute the derivative of occupation numbers (the quantities dn(m1,m2))
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! of the atomic orbitals. They are real quantities as well as n(m1,m2)
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!
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dns(:,:,:,:) = 0.d0
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DO na = 1,nat
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nt = ityp(na)
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IF (Hubbard_U(nt) /= 0.d0 .OR. Hubbard_alpha(nt) /= 0.d0) THEN
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DO m1 = 1, 2*Hubbard_l(nt)+1
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DO m2 = m1, 2*Hubbard_l(nt)+1
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DO ibnd = 1,nbnd
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dns(m1,m2,current_spin,na) = dns(m1,m2,current_spin,na) + &
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wg(ibnd,ik) * ( &
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rproj(offset(na)+m1,ibnd) * &
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dproj(offset(na)+m2,ibnd) + &
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dproj(offset(na)+m1,ibnd) * &
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rproj(offset(na)+m2,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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DEALLOCATE ( dproj )
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!
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! In nspin.eq.1 k-point weight wg is normalized to 2 el/band
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! in the whole BZ but we are interested in dns of one spin component
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!
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IF (nspin == 1) dns = 0.5d0 * dns
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!
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! impose hermiticity of dn_{m1,m2}
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!
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DO na = 1,nat
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DO is = 1,nspin
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DO m1 = 1,ldim
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DO m2 = m1+1,ldim
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dns(m2,m1,is,na) = dns(m1,m2,is,na)
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END DO
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END DO
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END DO
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END DO
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CALL stop_clock('dndtau')
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RETURN
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END SUBROUTINE dndtau_gamma
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!
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!-----------------------------------------------------------------------
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SUBROUTINE dprojdtau_k (wfcatom, spsi, alpha, ipol, offset, dproj)
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!-----------------------------------------------------------------------
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!
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! This routine computes the first derivative of the projection
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! <\fi^{at}_{I,m1}|S|\psi_{k,v,s}> with respect to the atomic displacement
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! u(alpha,ipol) (we remember that ns_{I,s,m1,m2} = \sum_{k,v}
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! f_{kv} <\fi^{at}_{I,m1}|S|\psi_{k,v,s}><\psi_{k,v,s}|S|\fi^{at}_{I,m2}>)
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat, ntyp => nsp, ityp
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USE basis, ONLY : natomwfc
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USE cell_base, ONLY : tpiba
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USE gvect, ONLY : g
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USE klist, ONLY : nks, xk
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USE ldaU, ONLY : Hubbard_l, Hubbard_U, Hubbard_alpha
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USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
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USE wvfct, ONLY : nbnd, npwx, npw, igk, wg
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USE uspp, ONLY : nkb, vkb, qq
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USE uspp_param, ONLY : nhm, nh
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USE wavefunctions_module, ONLY : evc
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USE becmod, ONLY : becp
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USE mp_global, ONLY : intra_pool_comm
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USE mp, ONLY : mp_sum
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IMPLICIT NONE
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INTEGER, INTENT (IN) :: &
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alpha, &! the displaced atom
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ipol, &! the component of displacement
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offset ! the offset of the wfcs of the atom "alpha"
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COMPLEX (DP), INTENT (IN) :: &
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wfcatom(npwx,natomwfc), &! the atomic wfc
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spsi(npwx,nbnd) ! S|evc>
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COMPLEX (DP), INTENT (OUT) :: &
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dproj(natomwfc,nbnd) ! output: the derivative of the projection
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!
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INTEGER :: ig, jkb2, na, m1, ibnd, iwf, nt, ih, jh, ldim
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REAL (DP) :: gvec
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COMPLEX (DP), EXTERNAL :: ZDOTC
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COMPLEX (DP), ALLOCATABLE :: dwfc(:,:), work(:), dbeta(:), &
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betapsi(:,:), dbetapsi(:,:), &
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wfatbeta(:,:), wfatdbeta(:,:)
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! dwfc(npwx,ldim), ! the derivative of the atomic d wfc
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! work(npwx), ! the beta function
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! dbeta(npwx), ! the derivative of the beta function
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! betapsi(nhm,nbnd), ! <beta|evc>
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! dbetapsi(nhm,nbnd), ! <dbeta|evc>
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! wfatbeta(natomwfc,nhm),! <wfc|beta>
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! wfatdbeta(natomwfc,nhm)! <wfc|dbeta>
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nt = ityp(alpha)
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ldim = 2 * Hubbard_l(nt) + 1
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ALLOCATE ( dwfc(npwx,ldim), work(npwx), dbeta(npwx), betapsi(nhm,nbnd), &
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dbetapsi(nhm,nbnd), wfatbeta(natomwfc,nhm), wfatdbeta(natomwfc,nhm) )
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dproj(:,:) = (0.d0, 0.d0)
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!
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! At first the derivatives of the atomic wfc and the beta are computed
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!
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IF (Hubbard_U(nt) /= 0.d0 .OR. Hubbard_alpha(nt) /= 0.d0) THEN
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DO ig = 1,npw
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gvec = g(ipol,igk(ig)) * tpiba
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! in the expression of dwfc we don't need (k+G) but just G; k always
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! multiplies the underived quantity and gives an opposite contribution
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! in c.c. term because the sign of the imaginary unit.
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DO m1 = 1, ldim
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dwfc(ig,m1) = CMPLX(0.d0,-1.d0) * gvec * wfcatom(ig,offset+m1)
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END DO
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END DO
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CALL ZGEMM('C','N',ldim, nbnd, npw, (1.d0,0.d0), &
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dwfc, npwx, spsi, npwx, (0.d0,0.d0), &
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dproj(offset+1,1), natomwfc)
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END IF
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#ifdef __PARA
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CALL mp_sum( dproj, intra_pool_comm )
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#endif
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jkb2 = 0
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DO nt=1,ntyp
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DO na=1,nat
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IF ( ityp(na) .EQ. nt ) THEN
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DO ih=1,nh(nt)
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jkb2 = jkb2 + 1
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IF (na.EQ.alpha) THEN
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DO ig = 1, npw
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gvec = g(ipol,igk(ig)) * tpiba
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dbeta(ig) = CMPLX(0.d0,-1.d0) * vkb(ig,jkb2) * gvec
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work(ig) = vkb(ig,jkb2)
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END DO
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DO ibnd=1,nbnd
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dbetapsi(ih,ibnd)= ZDOTC(npw,dbeta,1,evc(1,ibnd),1)
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betapsi(ih,ibnd) = becp(jkb2,ibnd)
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END DO
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DO iwf=1,natomwfc
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wfatbeta(iwf,ih) = ZDOTC(npw,wfcatom(1,iwf),1,work,1)
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wfatdbeta(iwf,ih)= ZDOTC(npw,wfcatom(1,iwf),1,dbeta,1)
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END DO
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END IF
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END DO
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#ifdef __PARA
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CALL mp_sum( dbetapsi, intra_pool_comm )
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CALL mp_sum( wfatbeta, intra_pool_comm )
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CALL mp_sum( wfatdbeta, intra_pool_comm )
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#endif
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IF (na.EQ.alpha) THEN
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DO ibnd=1,nbnd
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DO ih=1,nh(nt)
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DO jh=1,nh(nt)
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DO iwf=1,natomwfc
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dproj(iwf,ibnd) = &
|
|
dproj(iwf,ibnd) + qq(ih,jh,nt) * &
|
|
( wfatdbeta(iwf,ih)*betapsi(jh,ibnd) + &
|
|
wfatbeta(iwf,ih)*dbetapsi(jh,ibnd) )
|
|
END DO
|
|
END DO
|
|
END DO
|
|
END DO
|
|
END IF
|
|
END IF
|
|
END DO
|
|
END DO
|
|
|
|
DEALLOCATE ( dwfc, work, dbeta, betapsi, dbetapsi, wfatbeta, wfatdbeta )
|
|
|
|
RETURN
|
|
END SUBROUTINE dprojdtau_k
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE dprojdtau_gamma (wfcatom, spsi, alpha, ipol, offset, dproj)
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
! This routine computes the first derivative of the projection
|
|
! <\fi^{at}_{I,m1}|S|\psi_{k,v,s}> with respect to the atomic displacement
|
|
! u(alpha,ipol) (we remember that ns_{I,s,m1,m2} = \sum_{k,v}
|
|
! f_{kv} <\fi^{at}_{I,m1}|S|\psi_{k,v,s}><\psi_{k,v,s}|S|\fi^{at}_{I,m2}>)
|
|
!
|
|
USE kinds, ONLY : DP
|
|
USE ions_base, ONLY : nat, ntyp => nsp, ityp
|
|
USE basis, ONLY : natomwfc
|
|
USE cell_base, ONLY : tpiba
|
|
USE gvect, ONLY : g, gstart
|
|
USE klist, ONLY : nks, xk
|
|
USE ldaU, ONLY : Hubbard_l, Hubbard_U, Hubbard_alpha
|
|
USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
|
|
USE wvfct, ONLY : nbnd, npwx, npw, igk, wg
|
|
USE uspp, ONLY : nkb, vkb, qq
|
|
USE uspp_param, ONLY : nhm, nh
|
|
USE wavefunctions_module, ONLY : evc
|
|
USE becmod, ONLY : rbecp
|
|
USE mp_global, ONLY : intra_pool_comm
|
|
USE mp, ONLY : mp_sum
|
|
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT (IN) :: &
|
|
alpha, &! the displaced atom
|
|
ipol, &! the component of displacement
|
|
offset ! the offset of the wfcs of the atom "alpha"
|
|
COMPLEX (DP), INTENT (IN) :: &
|
|
wfcatom(npwx,natomwfc), &! the atomic wfc
|
|
spsi(npwx,nbnd) ! S|evc>
|
|
REAL (DP), INTENT (OUT) :: &
|
|
dproj(natomwfc,nbnd) ! output: the derivative of the projection
|
|
!
|
|
INTEGER :: ig, jkb2, na, m1, ibnd, iwf, nt, ih, jh, ldim
|
|
REAL (DP) :: gvec
|
|
REAL (DP), EXTERNAL :: DDOT
|
|
COMPLEX (DP), ALLOCATABLE :: dwfc(:,:), work(:), dbeta(:), &
|
|
betapsi(:,:), dbetapsi(:,:), &
|
|
wfatbeta(:,:), wfatdbeta(:,:)
|
|
! dwfc(npwx,ldim), ! the derivative of the atomic d wfc
|
|
! work(npwx), ! the beta function
|
|
! dbeta(npwx), ! the derivative of the beta function
|
|
! betapsi(nhm,nbnd), ! <beta|evc>
|
|
! dbetapsi(nhm,nbnd), ! <dbeta|evc>
|
|
! wfatbeta(natomwfc,nhm),! <wfc|beta>
|
|
! wfatdbeta(natomwfc,nhm)! <wfc|dbeta>
|
|
|
|
nt = ityp(alpha)
|
|
|
|
ldim = 2 * Hubbard_l(nt) + 1
|
|
|
|
ALLOCATE ( dwfc(npwx,ldim), work(npwx), dbeta(npwx), betapsi(nhm,nbnd), &
|
|
dbetapsi(nhm,nbnd), wfatbeta(natomwfc,nhm), wfatdbeta(natomwfc,nhm) )
|
|
|
|
dproj(:,:) = (0.d0, 0.d0)
|
|
!
|
|
! At first the derivatives of the atomic wfc and the beta are computed
|
|
!
|
|
IF (Hubbard_U(nt) /= 0.d0 .OR. Hubbard_alpha(nt) /= 0.d0) THEN
|
|
DO ig = 1,npw
|
|
gvec = g(ipol,igk(ig)) * tpiba
|
|
|
|
! in the expression of dwfc we don't need (k+G) but just G; k always
|
|
! multiplies the underived quantity and gives an opposite contribution
|
|
! in c.c. term because the sign of the imaginary unit.
|
|
|
|
DO m1 = 1, ldim
|
|
dwfc(ig,m1) = CMPLX(0.d0,-1.d0) * gvec * wfcatom(ig,offset+m1)
|
|
END DO
|
|
END DO
|
|
! there is no G=0 term
|
|
CALL DGEMM('T','N',ldim, nbnd, 2*npw, 2.0_dp, &
|
|
dwfc, 2*npwx, spsi, 2*npwx, 0.0_dp,&
|
|
dproj(offset+1,1), natomwfc)
|
|
END IF
|
|
|
|
#ifdef __PARA
|
|
CALL mp_sum( dproj, intra_pool_comm )
|
|
#endif
|
|
|
|
jkb2 = 0
|
|
DO nt=1,ntyp
|
|
DO na=1,nat
|
|
IF ( ityp(na) .EQ. nt ) THEN
|
|
DO ih=1,nh(nt)
|
|
jkb2 = jkb2 + 1
|
|
IF (na.EQ.alpha) THEN
|
|
DO ig = 1, npw
|
|
gvec = g(ipol,igk(ig)) * tpiba
|
|
dbeta(ig) = CMPLX(0.d0,-1.d0) * vkb(ig,jkb2) * gvec
|
|
work(ig) = vkb(ig,jkb2)
|
|
END DO
|
|
DO ibnd=1,nbnd
|
|
dbetapsi(ih,ibnd)= &
|
|
2.0_dp*DDOT (2*npw, dbeta, 1, evc(1,ibnd), 1)
|
|
betapsi(ih,ibnd) = rbecp(jkb2,ibnd)
|
|
END DO
|
|
DO iwf=1,natomwfc
|
|
wfatbeta(iwf,ih) = &
|
|
2.0_dp*DDOT (2*npw, wfcatom(1,iwf), 1, work, 1)
|
|
IF (gstart == 2) wfatbeta(iwf,ih) = &
|
|
wfatbeta(iwf,ih) - wfcatom(1,iwf)*work(1)
|
|
wfatdbeta(iwf,ih) =&
|
|
2.0_dp*DDOT (2*npw, wfcatom(1,iwf), 1,dbeta, 1)
|
|
END DO
|
|
END IF
|
|
END DO
|
|
#ifdef __PARA
|
|
CALL mp_sum( dbetapsi, intra_pool_comm )
|
|
CALL mp_sum( wfatbeta, intra_pool_comm )
|
|
CALL mp_sum( wfatdbeta, intra_pool_comm )
|
|
#endif
|
|
IF (na.EQ.alpha) THEN
|
|
DO ibnd=1,nbnd
|
|
DO ih=1,nh(nt)
|
|
DO jh=1,nh(nt)
|
|
DO iwf=1,natomwfc
|
|
dproj(iwf,ibnd) = &
|
|
dproj(iwf,ibnd) + qq(ih,jh,nt) * &
|
|
( wfatdbeta(iwf,ih)*betapsi(jh,ibnd) + &
|
|
wfatbeta(iwf,ih)*dbetapsi(jh,ibnd) )
|
|
END DO
|
|
END DO
|
|
END DO
|
|
END DO
|
|
END IF
|
|
END IF
|
|
END DO
|
|
END DO
|
|
|
|
DEALLOCATE ( dwfc, work, dbeta, betapsi, dbetapsi, wfatbeta, wfatdbeta )
|
|
|
|
RETURN
|
|
END SUBROUTINE dprojdtau_gamma
|