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Almost final "becmod" cleanup 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4534 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2007-12-18 22:31:46 +00:00
parent 055f75eb84
commit 2f639d11d5
20 changed files with 81 additions and 74 deletions
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13
PH/add_dkmds.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2004 PWSCF group
! Copyright (C) 2001-2007 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,
@ -21,6 +21,7 @@ subroutine add_dkmds(kpoint, uact, jpol, dvkb)
USE kinds, only : DP
USE wavefunctions_module, ONLY : evc
USE uspp_param, only: nh
USE becmod, ONLY: calbec
use phcom
implicit none
@ -81,9 +82,9 @@ subroutine add_dkmds(kpoint, uact, jpol, dvkb)
!
if (lsda) current_spin = isk (kpoint)
if (noncolin) then
call ccalbec_nc (nkb, npwx, npw, npol, nbnd, becp2_nc, dvkb(1,1,jpol), evc)
call calbec (npw, dvkb(:,:,jpol), evc, becp2_nc)
else
call ccalbec (nkb, npwx, npw, nbnd, becp2, dvkb(1,1,jpol), evc)
call calbec (npw, dvkb(:,:,jpol), evc, becp2)
endif
#ifdef TIMING_ADD_DKMDS
@ -105,11 +106,9 @@ subroutine add_dkmds(kpoint, uact, jpol, dvkb)
endif
enddo
if (noncolin) then
call ccalbec_nc(nkb, npwx, npw, npol, nbnd, &
alphadk_nc(1,1,1,ipol), dvkb(1,1,jpol), aux1)
call calbec(npw, dvkb(:,:,jpol), aux1, alphadk_nc(:,:,:,ipol))
else
call ccalbec (nkb, npwx, npw, nbnd, alphadk(1,1,ipol), &
dvkb(1,1,jpol), aux1)
call calbec(npw, dvkb(:,:,jpol), aux1, alphadk(:,:,ipol))
endif
enddo
#ifdef TIMING_ADD_DKMDS

11
PH/add_for_charges.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2004 PWSCF group
! Copyright (C) 2001-2007 Quantum-ESPRESSO PWSCF 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,
@ -15,6 +15,7 @@ subroutine add_for_charges (ik, uact)
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use pwcom
USE becmod, ONLY: calbec
USE noncollin_module, ONLY : noncolin, npol
USE kinds, only : DP
USE uspp_param, only: nh
@ -103,9 +104,9 @@ subroutine add_for_charges (ik, uact)
! first we calculate the products of the beta functions with dpsi
!
IF (noncolin) THEN
call ccalbec_nc (nkb, npwx, npw, npol, nbnd, bedp_nc, vkb, dpsi)
call calbec (npw, vkb, dpsi, bedp_nc)
ELSE
call ccalbec (nkb, npwx, npw, nbnd, bedp, vkb, dpsi)
call calbec (npw, vkb, dpsi, bedp)
ENDIF
do ipol = 1, 3
aux1=(0.d0,0.d0)
@ -124,9 +125,9 @@ subroutine add_for_charges (ik, uact)
endif
enddo
if (noncolin) then
call ccalbec_nc(nkb,npwx,npw,npol,nbnd,alphapp_nc(1,1,1,ipol),vkb,aux1)
call calbec ( npw, vkb, aux1, alphapp_nc(:,:,:,ipol) )
else
call ccalbec (nkb, npwx, npw, nbnd, alphapp(1,1,ipol), vkb, aux1)
call calbec ( npw, vkb, aux1, alphapp(:,:,ipol) )
endif
enddo

3
PH/addusdbec.f90
View File

@ -16,6 +16,7 @@ subroutine addusdbec (ik, wgt, psi, dbecsum)
!
#include "f_defs.h"
USE ions_base, ONLY : nat, ityp, ntyp => nsp
USE becmod, ONLY : calbec
use pwcom
USE kinds, only : DP
USE uspp_param, only: upf, nh, nhm
@ -68,7 +69,7 @@ subroutine addusdbec (ik, wgt, psi, dbecsum)
!
! First compute the product of psi and vkb
!
call ccalbec (nkb, npwx, npwq, nbnd, dbecq, vkb, psi)
call calbec (npwq, vkb, psi, dbecq)
!
! And then we add the product to becsum
!

3
PH/addusdbec_nc.f90
View File

@ -16,6 +16,7 @@ subroutine addusdbec_nc (ik, wgt, psi, dbecsum_nc)
!
#include "f_defs.h"
USE ions_base, ONLY : nat, ityp, ntyp => nsp
USE becmod, ONLY: calbec
use pwcom
USE noncollin_module, ONLY : noncolin, npol
USE kinds, only : DP
@ -68,7 +69,7 @@ subroutine addusdbec_nc (ik, wgt, psi, dbecsum_nc)
!
! First compute the product of psi and vkb
!
call ccalbec_nc (nkb, npwx, npwq, npol, nbnd, dbecq_nc, vkb, psi)
call calbec (npwq, vkb, psi, dbecq_nc)
!
! And then we add the product to becsum
!

4
PH/cch_psi_all.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2007 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,
@ -89,7 +89,7 @@ subroutine cch_psi_all (n, h, ah, e, ik, m)
!
! And apply S again
!
call ccalbec (nkb, npwx, n, m, becp, vkb, hpsi)
call calbec (n, vkb, hpsi, becp, m)
call s_psi (npwx, n, m, hpsi, spsi)
do ibnd = 1, m

6
PH/ch_psi_all.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2007 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,
@ -109,10 +109,10 @@ subroutine ch_psi_all (n, h, ah, e, ik, m)
! And apply S again
!
IF (noncolin) THEN
call ccalbec_nc (nkb, npwx, n, npol, m, becp_nc, vkb, hpsi)
call calbec (n, vkb, hpsi, becp_nc, m)
call s_psi_nc (npwx, n, m, hpsi, spsi)
ELSE
call ccalbec (nkb, npwx, n, m, becp, vkb, hpsi)
call calbec (n, vkb, hpsi, becp, m)
call s_psi (npwx, n, m, hpsi, spsi)
END IF
do ibnd = 1, m

15
PH/compute_becalp.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2007 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,
@ -17,6 +17,7 @@ subroutine compute_becalp (becq, alpq)
use pwcom
USE becmod, ONLY: calbec
USE noncollin_module, ONLY : noncolin, npol
USE kinds, only : DP
USE io_files, ONLY: iunigk
@ -53,9 +54,11 @@ subroutine compute_becalp (becq, alpq)
call init_us_2 (npwq, igkq, xk (1, ikq), vkb)
call davcio (evq, lrwfc, iuwfc, ikq, - 1)
IF (noncolin) THEN
call ccalbec_nc(nkb,npwx,npwq,npol,nbnd,becq(1,1,1,ik),vkb,evq)
call calbec ( npwq, vkb, evq, becq(:,:,:,ik) )
! call calbec_nc(nkb,npwx,npwq,npol,nbnd,becq(1,1,1,ik),vkb,evq)
ELSE
call ccalbec (nkb, npwx, npwq, nbnd, becq(1, 1, 1,ik), vkb, evq)
call calbec ( npwq, vkb, evq, becq(:,1,:,ik) )
! call calbec (nkb, npwx, npwq, nbnd, becq(1, 1, 1,ik), vkb, evq)
END IF
do ipol = 1, 3
aux=(0.d0,0.d0)
@ -73,9 +76,11 @@ subroutine compute_becalp (becq, alpq)
enddo
IF (noncolin) THEN
call ccalbec_nc(nkb,npwx,npwq,npol,nbnd,alpq(1,1,1,ipol,ik),vkb, aux)
call calbec ( npwq, vkb, aux, alpq(:,:,:,ipol,ik) )
! call calbec_nc(nkb, npwx, npwq, nbnd, alpq(1,1,1,ipol,ik),vkb, aux)
ELSE
call ccalbec (nkb, npwx, npwq, nbnd, alpq(1,1,1,ipol,ik),vkb, aux)
call calbec ( npwq, vkb, aux, alpq(:,1,:,ipol,ik) )
! call calbec (nkb, npwx, npwq, nbnd, alpq(1,1,1,ipol,ik),vkb, aux)
END IF
enddo
enddo

4
PH/dhdrhopsi.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2006 PWSCF group
! Copyright (C) 2001-2007 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,
@ -164,7 +164,7 @@ subroutine dhdrhopsi
call hdiag ( max_iter, avg_iter1, xk(1,ik), et(1,ik) )
! call init_us_2 (npw, igk, xk (1, ik), vkb)
call ccalbec (nkb, npwx, npw, nbnd, becp1 (1, 1, ik), vkb, evc)
call calbec (npw, vkb, evc, becp1 (:,:,ik) )
do ipb = 1, 3
!
! Calculates in a non-scf way the derivative of the

13
PH/drhodv.f90
View File

@ -1,12 +1,11 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2007 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 .
!
!-----------------------------------------------------------------------
subroutine drhodv (nu_i0, nper, drhoscf)
!-----------------------------------------------------------------------
!
@ -17,6 +16,7 @@ subroutine drhodv (nu_i0, nper, drhoscf)
!
USE ions_base, ONLY : nat
use pwcom
USE becmod, ONLY: calbec
USE io_global, ONLY : stdout
USE noncollin_module, ONLY : noncolin, npol
USE kinds, only : DP
@ -77,9 +77,9 @@ subroutine drhodv (nu_i0, nper, drhoscf)
nrec = (mu - 1) * nksq + ik
if (nksq > 1 .or. nper > 1) call davcio(dpsi, lrdwf, iudwf, nrec,-1)
if (noncolin) then
call ccalbec_nc(nkb,npwx,npwq,npol,nbnd,dbecq_nc(1,1,1,mu),vkb,dpsi)
call calbec (npwq, vkb, dpsi, dbecq_nc(:,:,:,mu) )
else
call ccalbec (nkb, npwx, npwq, nbnd, dbecq (1, 1, mu), vkb, dpsi)
call calbec (npwq, vkb, dpsi, dbecq(:,:,mu) )
endif
do ipol = 1, 3
aux=(0.d0,0.d0)
@ -96,10 +96,9 @@ subroutine drhodv (nu_i0, nper, drhoscf)
endif
enddo
if (noncolin) then
call ccalbec_nc(nkb,npwx,npwq,npol,nbnd,dalpq_nc(1,1,1,ipol,mu),&
vkb, aux)
call calbec (npwq, vkb, aux, dalpq_nc(:,:,:,ipol,mu) )
else
call ccalbec (nkb, npwx, npwq, nbnd, dalpq(1,1,ipol,mu), vkb, aux)
call calbec (npwq, vkb, aux, dalpq(:,:,ipol,mu) )
endif
enddo
enddo

14
PH/dvpsi_e.f90
View File

@ -23,7 +23,7 @@ subroutine dvpsi_e (ik, ipol)
USE wavefunctions_module, ONLY: evc
USE noncollin_module, ONLY : noncolin, npol
USE kinds, only : DP
USE becmod, ONLY: becp, becp_nc
USE becmod, ONLY: becp, becp_nc, calbec
USE uspp_param, ONLY: nh
USE ramanm, ONLY: eth_rps
use phcom
@ -146,9 +146,9 @@ subroutine dvpsi_e (ik, ipol)
deallocate (gk)
IF ( noncolin ) THEN
call ccalbec_nc (nkb, npwx, npw, npol, nbnd, becp2_nc, work, evc)
call calbec (npw, work, evc, becp2_nc)
ELSE
call ccalbec (nkb, npwx, npw, nbnd, becp2, work, evc)
call calbec (npw, work, evc, becp2)
END IF
ijkb0 = 0
@ -265,10 +265,10 @@ subroutine dvpsi_e (ik, ipol)
! dvpsi is used as work space to store S|evc>
!
IF (noncolin) THEN
CALL ccalbec_nc (nkb, npwx, npw, npol, nbnd_occ(ik), becp_nc, vkb, evc)
CALL calbec ( npw, vkb, evc, becp_nc, nbnd_occ(ik) )
CALL s_psi_nc (npwx, npw, nbnd_occ(ik), evc, dvpsi)
ELSE
CALL ccalbec (nkb, npwx, npw, nbnd_occ(ik), becp, vkb, evc)
CALL calbec ( npw, vkb, evc, becp, nbnd_occ(ik) )
CALL s_psi (npwx, npw, nbnd_occ(ik), evc, dvpsi)
END IF
!
@ -347,10 +347,10 @@ subroutine dvpsi_e (ik, ipol)
!
allocate (spsi ( npwx*npol, nbnd))
IF (noncolin) THEN
CALL ccalbec_nc(nkb,npwx,npw,npol,nbnd,becp_nc,vkb,dvpsi)
CALL calbec (npw, vkb, dvpsi, becp_nc )
CALL s_psi_nc(npwx,npw,nbnd,dvpsi,spsi)
ELSE
CALL ccalbec(nkb,npwx,npw,nbnd,becp,vkb,dvpsi)
CALL calbec (npw, vkb, dvpsi, becp )
CALL s_psi(npwx,npw,nbnd,dvpsi,spsi)
END IF
call DCOPY(2*npwx*npol*nbnd,spsi,1,dvpsi,1)

8
PH/dynmat_us.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2006 Quantum-ESPRESSO group
! Copyright (C) 2001-2007 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,
@ -32,6 +32,7 @@ SUBROUTINE dynmat_us()
USE noncollin_module, ONLY : noncolin, npol
USE spin_orb, ONLY : lspinorb
USE phcom
USE becmod, ONLY : calbec
USE io_global, ONLY : stdout
USE mp_global, ONLY : my_pool_id
@ -151,14 +152,13 @@ SUBROUTINE dynmat_us()
ENDDO
IF (noncolin) THEN
CALL ccalbec_nc(nkb,npwx,npw,npol,nbnd, &
gammap_nc(1,1,1,icart,jcart),vkb,aux1)
CALL calbec ( npw, vkb, aux1, gammap_nc(:,:,:,icart,jcart) )
IF (jcart < icart) THEN
CALL ZCOPY (nkb*nbnd*npol, gammap_nc(1,1,1,icart,jcart),1, &
gammap_nc (1, 1, 1, jcart, icart), 1)
END IF
ELSE
CALL ccalbec(nkb,npwx,npw,nbnd,gammap(1,1,icart,jcart),vkb,aux1)
CALL calbec ( npw, vkb, aux1, gammap(:,:,icart,jcart) )
IF (jcart < icart) THEN
CALL ZCOPY (nkb * nbnd, gammap (1, 1, icart, jcart), 1, &
gammap (1, 1, jcart, icart), 1)

8
PH/h_psiq.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2007 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,
@ -20,7 +20,7 @@ subroutine h_psiq (lda, n, m, psi, hpsi, spsi)
use pwcom
use scf, only : vrs
USE wavefunctions_module, ONLY: psic, psic_nc
USE becmod, ONLY: becp, becp_nc
USE becmod, ONLY: becp, becp_nc, calbec
USE noncollin_module, ONLY : noncolin, npol
USE kinds, only : DP
use phcom
@ -49,9 +49,9 @@ subroutine h_psiq (lda, n, m, psi, hpsi, spsi)
call start_clock ('init')
IF (noncolin) THEN
call ccalbec_nc (nkb, npwx, n, npol, m, becp_nc, vkb, psi)
call calbec ( n, vkb, psi, becp_nc, m)
ELSE
call ccalbec (nkb, npwx, n, m, becp, vkb, psi)
call calbec ( n, vkb, psi, becp, m)
END IF
!
! Here we apply the kinetic energy (k+G)^2 psi

7
PH/localdos.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2007 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,
@ -20,6 +20,7 @@ subroutine localdos (ldos, ldoss, dos_ef)
!
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use pwcom
USE becmod, ONLY: calbec
USE noncollin_module, ONLY : noncolin, npol
USE wavefunctions_module, ONLY: evc, psic, psic_nc
USE kinds, only : DP
@ -86,9 +87,9 @@ subroutine localdos (ldos, ldoss, dos_ef)
call init_us_2 (npw, igk, xk (1, ik), vkb)
!
IF (noncolin) THEN
call ccalbec_nc (nkb, npwx, npw, npol, nbnd, becp_nc, vkb, evc)
call calbec ( npw, vkb, evc, becp_nc)
ELSE
call ccalbec (nkb, npwx, npw, nbnd, becp, vkb, evc)
call calbec ( npw, vkb, evc, becp)
END IF
do ibnd = 1, nbnd_occ (ik)
wdelta = w0gauss ( (ef-et(ibnd,ik)) / degauss, ngauss) / degauss

4
PH/pcgreen.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2007 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,
@ -79,7 +79,7 @@ subroutine pcgreen (avg_iter, thresh, ik, et_ )
!
! uncomment for ultrasoft PPs
! note that spsi is used as work space to store S|evc>
! CALL ccalbec (nkb, npwx, npw, nbnd_occ(ik), becp, vkb, evc)
! CALL calbec ( npw, vkb, evc, becp, nbnd_occ(ik) )
! CALL s_psi (npwx, npw, nbnd_occ(ik), evc, spsi)
! CALL ZGEMM( 'N', 'N', npw, nbnd_occ(ik), nbnd_occ(ik), &
! (1.d0,0.d0), spsi(1,1), npwx, ps(1,1), nbnd, (-1.d0,0.d0), &

10
PH/phq_init.f90
View File

@ -33,6 +33,7 @@ SUBROUTINE phq_init()
!
!
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
USE becmod, ONLY : calbec
USE constants, ONLY : eps8
USE io_global, ONLY : stdout
USE io_files, ONLY : iunigk
@ -170,9 +171,9 @@ SUBROUTINE phq_init()
! ... the code
!
IF (noncolin) THEN
CALL ccalbec_nc(nkb,npwx,npw,npol,nbnd,becp1_nc(1,1,1,ik),vkb,evc )
CALL calbec (npw, vkb, evc, becp1_nc(:,:,:,ik) )
ELSE
CALL ccalbec( nkb, npwx, npw, nbnd, becp1(1,1,ik), vkb, evc )
CALL calbec (npw, vkb, evc, becp1(:,:,ik) )
ENDIF
!
! ... e') we compute the derivative of the becp term with respect to an
@ -193,10 +194,9 @@ SUBROUTINE phq_init()
END IF
END DO
IF (noncolin) THEN
CALL ccalbec_nc(nkb,npwx,npw,npol,nbnd,alphap_nc(1,1,1,ipol,ik),&
vkb,aux1)
CALL calbec (npw, vkb, aux1, alphap_nc(:,:,:,ipol,ik) )
ELSE
CALL ccalbec(nkb,npwx,npw,nbnd,alphap(1,1,ipol,ik),vkb,aux1)
CALL calbec (npw, vkb, aux1, alphap(:,:,ipol,ik) )
END IF
END DO
!

2
PH/print_clock_ph.f90
View File

@ -145,7 +145,7 @@ subroutine print_clock_ph
call print_clock ('addusddort')
WRITE( stdout, * )
WRITE( stdout, * ) ' General routines'
call print_clock ('ccalbec')
call print_clock ('calbec')
call print_clock ('cft3')
call print_clock ('cft3s')
call print_clock ('cinterpolate')

9
PH/raman_mat.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2007 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,
@ -16,8 +16,9 @@ subroutine raman_mat
use kinds, only : DP
use pwcom
USE becmod, ONLY: calbec
USE io_files, ONLY: iunigk
USE ions_base, ONLY: nat
USE ions_base,ONLY: nat
USE wavefunctions_module, ONLY: evc
use phcom
USE ramanm
@ -168,7 +169,7 @@ subroutine raman_mat
! initializes some variables used by dvqpsi_us
!
call ZCOPY (npwx * nbnd, chif (1, 1, ipa), 1, evc, 1)
call ccalbec (nkb, npwx, npw, nbnd, becp1 (1, 1, ik), vkb, evc)
call calbec (npw, vkb, evc, becp1 (:,:,ik) )
do ipb = 1, 3
do ibnd = 1, nbnd
do ig = 1, npw
@ -177,7 +178,7 @@ subroutine raman_mat
( xk(ipb,ik) + g(ipb,igk(ig)) )
enddo
enddo
call ccalbec (nkb, npwx, npw, nbnd, alphap(1,1,ipb,ik), vkb, aux1)
call calbec (npw, vkb, aux1, alphap (:,:,ipb,ik) )
enddo
call dvqpsi_us (ik, imod, uact (1, imod),.false. )

9
PH/solve_e.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2007 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,
@ -27,7 +27,7 @@ subroutine solve_e
USE check_stop, ONLY : check_stop_now
USE wavefunctions_module, ONLY : evc
USE kinds, ONLY : DP
USE becmod, ONLY : becp, becp_nc
USE becmod, ONLY : becp, becp_nc, calbec
USE uspp_param, ONLY : upf, nhm
USE noncollin_module, ONLY : noncolin, npol
use phcom
@ -252,11 +252,10 @@ subroutine solve_e
! dpsi is used as work space to store S|evc>
!
IF (noncolin) THEN
CALL ccalbec_nc (nkb, npwx, npw, npol, nbnd_occ(ik), becp_nc, &
vkb, evc)
CALL calbec ( npw, vkb, evc, becp_nc, nbnd_occ(ik) )
CALL s_psi_nc (npwx, npw, nbnd_occ(ik), evc, dpsi)
ELSE
CALL ccalbec (nkb, npwx, npw, nbnd_occ(ik), becp, vkb, evc)
CALL calbec ( npw, vkb, evc, becp, nbnd_occ(ik) )
CALL s_psi (npwx, npw, nbnd_occ(ik), evc, dpsi)
END IF
!

6
PH/solve_e_fpol.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2007 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,
@ -27,7 +27,7 @@ subroutine solve_e_fpol ( iw )
USE check_stop, ONLY : check_stop_now
USE wavefunctions_module, ONLY : evc
USE kinds, ONLY : DP
USE becmod, ONLY : becp
USE becmod, ONLY : becp, calbec
USE uspp_param, ONLY : nhm
use phcom
@ -211,7 +211,7 @@ subroutine solve_e_fpol ( iw )
#endif
! dpsi is used as work space to store S|evc>
!
CALL ccalbec (nkb, npwx, npw, nbnd_occ(ik), becp, vkb, evc)
CALL calbec (npw, vkb, evc, becp, nbnd_occ(ik) )
CALL s_psi (npwx, npw, nbnd_occ(ik), evc, dpsi)
!
! |dvpsi> = - (|dvpsi> - S|evc><evc|dvpsi>)

6
PH/solve_linter.f90
View File

@ -29,7 +29,7 @@ subroutine solve_linter (irr, imode0, npe, drhoscf)
USE wavefunctions_module, ONLY : evc
USE constants, ONLY : degspin
USE kinds, ONLY : DP
USE becmod, ONLY : becp, becp_nc
USE becmod, ONLY : becp, becp_nc, calbec
use pwcom
USE uspp_param, ONLY : upf, nhm
USE noncollin_module, ONLY : noncolin, npol
@ -391,10 +391,10 @@ subroutine solve_linter (irr, imode0, npe, drhoscf)
! dpsi is used as work space to store S|evc>
!
IF (noncolin) THEN
CALL ccalbec_nc (nkb, npwx, npwq, npol, nbnd, becp_nc, vkb, evq)
CALL calbec ( npwq, vkb, evq, becp_nc )
CALL s_psi_nc (npwx, npwq, nbnd, evq, dpsi)
ELSE
CALL ccalbec (nkb, npwx, npwq, nbnd, becp, vkb, evq)
CALL calbec ( npwq, vkb, evq, becp )
CALL s_psi (npwx, npwq, nbnd, evq, dpsi)
ENDIF
!