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Minor cleanup 

atomic_wfc_acc in a module now; removal of unused variables
This commit is contained in:
Paolo Giannozzi 2024-05-03 19:31:23 +02:00
parent 815a511754
commit 5c91c1263c
13 changed files with 17 additions and 21 deletions
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1
CPV/src/fromscra.f90
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@ -410,6 +410,7 @@ SUBROUTINE atomic_wfc_cp(omega, nat, nsp, ityp, tau, nupdwn, iupdwn, nspin, &
USE gvecw, ONLY : ecutwfc
USE upf_ions, ONLY : n_atom_wfc
USE atwfc_mod, ONLY : init_tab_atwfc, deallocate_tab_atwfc
USE atomic_wfc_mod, ONLY : atomic_wfc_acc
IMPLICIT NONE
!

6
GWW/bse/read_export.f90
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@ -8,10 +8,6 @@ subroutine read_export (pp_file,kunit,uspp_spsi, ascii, single_file, raw)
use control_flags, ONLY : gamma_only
use becmod, ONLY : bec_type, becp, calbec, &
allocate_bec_type, deallocate_bec_type
! use symme, ONLY : nsym, s, invsym, sname, irt, ftau
! use symme, ONLY : nsym, s, invsym, irt, ftau
! use char, ONLY : sname
! occhio sname is in symme which is now outside pwcom
use uspp, ONLY : nkb, vkb
use wavefunctions, ONLY : evc
use io_files, ONLY : prefix, iunwfc, nwordwfc, iunsat, nwordatwfc
@ -22,7 +18,6 @@ subroutine read_export (pp_file,kunit,uspp_spsi, ascii, single_file, raw)
use mp_pools, ONLY : my_pool_id, intra_pool_comm, inter_pool_comm, nproc_pool
USE mp_world, ONLY : world_comm
use mp, ONLY : mp_sum, mp_max
! use ldaU, ONLY : swfcatom, lda_plus_u
use ldaU, ONLY : lda_plus_u
USE gvecw, ONLY : ecutwfc
USE klist, ONLY : igk_k
@ -192,7 +187,6 @@ subroutine read_export (pp_file,kunit,uspp_spsi, ascii, single_file, raw)
IF( (ik >= iks) .AND. (ik <= ike) ) THEN
call davcio (evc, 2*nwordwfc, iunwfc, (ik-iks+1), - 1)
! IF ( lda_plus_u ) CALL davcio( swfcatom, nwordatwfc, iunsat, (ik-iks+1), -1 )
local_pw = ngk(ik-iks+1)
ENDIF

1
GWW/bse/rotate_wannier.f90
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@ -11,7 +11,6 @@ subroutine rotate_wannier_gamma_bse( rot_u,a_in,a_out,ispin, itrasp)
USE kinds, ONLY : DP
USE wvfct, ONLY : g2kin, npwx, npw, nbndx,nbnd
USE gvect
USE basis
USE klist
USE constants, ONLY : e2, pi, tpi, fpi
USE io_files, ONLY: nwordwfc

2
GWW/pw4gww/convergence.f90
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@ -2476,8 +2476,6 @@ END MODULE convergence_gw
SUBROUTINE read_wing ( rho, nspin, gamma_only,ipol,iw )
!
USE scf, ONLY : scf_type
USE paw_variables, ONLY : okpaw
USE ldaU, ONLY : lda_plus_u, starting_ns
USE noncollin_module, ONLY : noncolin, domag
USE gvect, ONLY : ig_l2g
USE io_files, ONLY : seqopn, prefix, tmp_dir, postfix

1
GWW/pw4gww/dft_exchange.f90
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@ -16,7 +16,6 @@ subroutine dft_exchange(nbnd_v,nbnd_s,n_set, e_x,ks_wfcs)
USE io_global, ONLY : stdout, ionode, ionode_id
USE io_files, ONLY : prefix, tmp_dir, iunwfc, nwordwfc
USE kinds, ONLY : DP
USE basis
USE klist
USE constants, ONLY : e2, pi, tpi, fpi, RYTOEV
USE wvfct, ONLY : npwx, npw, nbnd, wg

1
GWW/pw4gww/pw4gww.f90
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@ -69,7 +69,6 @@ program gwl_punch
use control_flags, ONLY : gamma_only
use uspp, ONLY : okvan
use ldaU, ONLY : lda_plus_u
USE basis, ONLY : swfcatom
use scf, only : vrs, vltot, v, kedtau
USE klist, ONLY : xk, wk, nks, nkstot
USE fft_base, ONLY : dfftp

2
GWW/pw4gww/rotate_wannier.f90
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@ -22,7 +22,6 @@ subroutine rotate_wannier( rot_u,ispin, iun_wannier)
USE wvfct, ONLY : npwx, npw, nbnd
USE gvecw, ONLY : gcutw
USE gvect
USE basis
USE klist
USE constants, ONLY : e2, pi, tpi, fpi
USE io_files, ONLY: nwordwfc
@ -110,7 +109,6 @@ subroutine rotate_wannier_gamma( rot_u,ispin, itrasp)
USE kinds, ONLY : DP
USE wvfct, ONLY : npwx, npw,nbnd
USE gvect
USE basis
USE klist
USE constants, ONLY : e2, pi, tpi, fpi
USE io_files, ONLY: nwordwfc

1
GWW/pw4gww/wannier.f90
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@ -22,7 +22,6 @@ subroutine go_wannier( iun_wannier, tresh, maxiter,nbndv, itask, ispin)
USE wvfct, ONLY : nbnd
USE wavefunctions, ONLY : evc
USE gvect
USE basis
USE klist
USE constants, ONLY : e2, pi, tpi, fpi
USE io_files, ONLY: nwordwfc

1
GWW/pw4gww/wannier_uterms.f90
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@ -19,7 +19,6 @@
use mp_world, ONLY : world_comm
USE kinds, ONLY : DP
USE gvect
USE basis
USE klist
USE constants, ONLY : e2, pi, tpi, fpi
USE wvfct, ONLY : npwx, npw, nbnd

7
Modules/atomic_wfc_mod.f90
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@ -5,6 +5,11 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
MODULE atomic_wfc_mod
IMPLICIT NONE
PRIVATE
PUBLIC :: atomic_wfc_acc
CONTAINS
!
!-----------------------------------------------------------------------
SUBROUTINE atomic_wfc_acc( xk, npw, igk_k, nat, nsp, ityp, tau, &
@ -522,3 +527,5 @@ SUBROUTINE atomic_wfc_so( npw, npwx, npol, natomwfc, nsp, nt, &
-(0.d0,1.d0)*CMPLX(SIN(0.5d0*gamman), KIND=dp))
!
END SUBROUTINE spinor_components
!
END MODULE atomic_wfc_mod

3
PW/src/atomic_wfc.f90
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@ -20,6 +20,7 @@ SUBROUTINE atomic_wfc( ik, wfcatom )
USE wvfct, ONLY : npwx
USE noncollin_module, ONLY : noncolin, lspinorb, domag, npol, &
angle1, angle2, starting_spin_angle
USE atomic_wfc_mod, ONLY : atomic_wfc_acc
!
IMPLICIT NONE
!
@ -61,6 +62,7 @@ SUBROUTINE atomic_wfc_nc_updown( ik, wfcatom )
USE wvfct, ONLY : npwx
USE noncollin_module, ONLY : noncolin, lspinorb, npol, angle1, angle2
!! Note: lspinorb, angle1 and angle2 are not used
USE atomic_wfc_mod, ONLY : atomic_wfc_acc
!
IMPLICIT NONE
!
@ -104,6 +106,7 @@ SUBROUTINE atomic_wfc_nc_proj( ik, wfcatom )
USE wvfct, ONLY : npwx
USE noncollin_module, ONLY : noncolin, lspinorb, npol, angle1, angle2
!! Note: angle1 and angle2 are not used
USE atomic_wfc_mod, ONLY : atomic_wfc_acc
!
IMPLICIT NONE
!

8
PW/src/pwcom.f90
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@ -32,11 +32,11 @@ MODULE klist
REAL(DP) :: degauss
!! smearing parameter
REAL(DP) :: degauss_cond
!! smeraing parameter for the conduction band in the case of two chemical potentials
!! smearing parameter for conduction bands in the case of two chemical potentials
REAL(DP) :: nelec
!! number of electrons
REAL(DP) :: nelec_cond
!! number of electrons in the conudction bad in the case of two chemical potentials
!! number of electrons in the conduction bands in the case of two chemical potentials
REAL(DP) :: nelup=0.0_dp
!! number of spin-up electrons (if two_fermi_energies=t)
REAL(DP) :: neldw=0.0_dp
@ -46,7 +46,7 @@ MODULE klist
REAL(DP) :: tot_charge
!! total charge
REAL(DP) :: qnorm= 0.0_dp
!! |q|, used in phonon+US calculations only
!! |q|, used in EXX+US and phonon+US calculations only
INTEGER, ALLOCATABLE :: igk_k(:,:)
!! index of G corresponding to a given index of k+G
INTEGER, ALLOCATABLE :: ngk(:)
@ -66,7 +66,7 @@ MODULE klist
LOGICAL :: ltetra
!! if .TRUE.: use tetrahedra
LOGICAL :: lxkcry=.FALSE.
!! if .TRUE.:k-pnts in cryst. basis accepted in input
!! if .TRUE.:k-points in cryst. basis accepted in input
LOGICAL :: two_fermi_energies
!! if .TRUE.: nelup and neldw set ef_up and ef_dw separately
!

4
PW/src/wfcinit.f90
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@ -72,8 +72,8 @@ SUBROUTINE wfcinit()
dirname = restart_dir ( )
IF (ionode) CALL qexsd_readschema ( xmlfile(), ierr, output_obj )
CALL mp_bcast(ierr, ionode_id, intra_image_comm)
IF ( ierr <= 0 .and. &
(.not. ionode .or. output_obj%convergence_info%wf_collected_ispresent)) THEN
IF ( ierr <= 0 .and. (.not. ionode .or. &
output_obj%convergence_info%wf_collected_ispresent) ) THEN
! xml file is valid
IF (ionode) twfcollect_file = output_obj%convergence_info%wf_collected
CALL mp_bcast(twfcollect_file, ionode_id, intra_image_comm)