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Recently added redundant code merged 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11316 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2015-01-20 08:07:52 +00:00
parent f5b14db26a
commit de3f8e56cb
5 changed files with 163 additions and 268 deletions
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1
PW/src/make.depend
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@ -1524,6 +1524,7 @@ save_in_cbands.o : ../../Modules/io_global.o
save_in_cbands.o : ../../Modules/kind.o
save_in_cbands.o : pwcom.o
save_in_electrons.o : ../../Modules/io_files.o
save_in_electrons.o : ../../Modules/io_global.o
save_in_electrons.o : ../../Modules/kind.o
save_in_electrons.o : pwcom.o
scale_h.o : ../../Modules/cell_base.o

290
PW/src/print_ks_energies.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2007 Quantum ESPRESSO group
! Copyright (C) 2007-2015 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,
@ -15,14 +15,9 @@ SUBROUTINE print_ks_energies()
USE kinds, ONLY : DP
USE constants, ONLY : rytoev
USE io_global, ONLY : stdout, ionode
USE ener, ONLY : ef, ef_up, ef_dw
USE klist, ONLY : xk, nelec, ngk, nks, nkstot, &
lgauss, two_fermi_energies, nelup, neldw, &
wk
USE lsda_mod, ONLY : lsda, nspin, isk
USE ktetra, ONLY : ltetra
USE klist, ONLY : xk, ngk, nks, nkstot, wk
USE lsda_mod, ONLY : lsda, nspin
USE wvfct, ONLY : nbnd, et, wg
USE fixed_occ, ONLY : f_inp, tfixed_occ, one_atom_occupations
USE control_flags, ONLY : conv_elec, lbands, iverbosity
USE mp_bands, ONLY : root_bgrp, intra_bgrp_comm, inter_bgrp_comm
USE mp, ONLY : mp_sum, mp_bcast
@ -38,142 +33,58 @@ SUBROUTINE print_ks_energies()
INTEGER :: &
i, &! counter on polarization
ik, &! counter on k points
kbnd, &! counter on bands
ibnd_up, &! counter on bands
ibnd_dw, &! counter on bands
ibnd
ibnd ! counter on bands
!
IF (nkstot >= 100 .and. iverbosity <= 0 ) THEN
WRITE( stdout, '(/,5x,a)') &
"Number of k-points >= 100: set verbosity='high' to print the bands."
ELSE
!
ALLOCATE ( ngk_g (nkstot) )
!
ngk_g(1:nks) = ngk(:)
!
CALL mp_sum( ngk_g(1:nks), intra_bgrp_comm )
!
CALL ipoolrecover( ngk_g, 1, nkstot, nks )
!
CALL mp_bcast( ngk_g, root_bgrp, intra_bgrp_comm )
CALL mp_bcast( ngk_g, root_bgrp, inter_bgrp_comm )
!
DO ik = 1, nkstot
!
IF ( lsda ) THEN
!
IF ( ik == 1 ) WRITE( stdout, 9015)
IF ( ik == ( 1 + nkstot / 2 ) ) WRITE( stdout, 9016)
!
END IF
!
IF ( conv_elec ) THEN
WRITE( stdout, 9021 ) ( xk(i,ik), i = 1, 3 ), ngk_g(ik)
ELSE
WRITE( stdout, 9020 ) ( xk(i,ik), i = 1, 3 )
END IF
ALLOCATE ( ngk_g (nkstot) )
!
WRITE( stdout, 9030 ) ( et(ibnd,ik) * rytoev, ibnd = 1, nbnd )
ngk_g(1:nks) = ngk(:)
CALL mp_sum( ngk_g(1:nks), intra_bgrp_comm )
CALL ipoolrecover( ngk_g, 1, nkstot, nks )
CALL mp_bcast( ngk_g, root_bgrp, intra_bgrp_comm )
CALL mp_bcast( ngk_g, root_bgrp, inter_bgrp_comm )
!
IF( iverbosity > 0 .AND. .NOT. lbands ) THEN
DO ik = 1, nkstot
!
WRITE( stdout, 9032 )
IF (ABS(wk(ik))>1.d-10) THEN
WRITE( stdout, 9030 ) ( wg(ibnd,ik)/wk(ik), ibnd = 1, nbnd )
ELSE
WRITE( stdout, 9030 ) ( wg(ibnd,ik), ibnd = 1, nbnd )
ENDIF
!
END IF
!
END DO
!
DEALLOCATE ( ngk_g )
!
ENDIF
!
IF ( .NOT. lbands ) THEN
!
IF ( lgauss .OR. ltetra ) THEN
!
! ... presumably a metal: print Fermi energy
!
IF ( two_fermi_energies ) THEN
WRITE( stdout, 9041 ) ef_up*rytoev, ef_dw*rytoev
ELSE
WRITE( stdout, 9040 ) ef*rytoev
IF ( lsda ) THEN
!
IF ( ik == 1 ) WRITE( stdout, 9015)
IF ( ik == ( 1 + nkstot / 2 ) ) WRITE( stdout, 9016)
!
END IF
!
ELSE
!
! ... presumably not a metal: store in ibnd the position of HOMO
! ... (or in ibnd_up, ibnd_dw for LSDA calculations)
!
IF ( tfixed_occ ) THEN
ibnd = 0
ibnd_up = 0
ibnd_dw = 0
DO kbnd = 1, nbnd
IF ( nspin == 1 .OR. nspin == 4 ) THEN
IF ( f_inp(kbnd,1) > 0.D0 ) ibnd = kbnd
ELSE
IF ( f_inp(kbnd,1) > 0.D0 ) ibnd_up = kbnd
IF ( f_inp(kbnd,2) > 0.D0 ) ibnd_dw = kbnd
ibnd = MAX(ibnd_up, ibnd_dw)
END IF
END DO
IF ( conv_elec ) THEN
WRITE( stdout, 9021 ) ( xk(i,ik), i = 1, 3 ), ngk_g(ik)
ELSE
IF ( nspin == 1 ) THEN
ibnd = NINT( nelec ) / 2
WRITE( stdout, 9020 ) ( xk(i,ik), i = 1, 3 )
END IF
!
WRITE( stdout, 9030 ) ( et(ibnd,ik) * rytoev, ibnd = 1, nbnd )
!
IF( iverbosity > 0 .AND. .NOT. lbands ) THEN
!
WRITE( stdout, 9032 )
IF (ABS(wk(ik))>1.d-10) THEN
WRITE( stdout, 9030 ) ( wg(ibnd,ik)/wk(ik), ibnd = 1, nbnd )
ELSE
ibnd = NINT( nelec )
ibnd_up = NINT( nelup )
ibnd_dw = NINT( neldw )
END IF
END IF
!
! ... print HOMO and LUMO (or just the HOMO if LUMO is not there)
!
IF ( ionode .AND. .NOT. one_atom_occupations ) THEN
!
SELECT CASE( nspin )
CASE( 1, 4 )
ehomo = MAXVAL( et(ibnd, 1:nkstot) )
IF ( nbnd > ibnd ) THEN
elumo = MINVAL( et(ibnd+1,1:nkstot) )
WRITE( stdout, 9042 ) ehomo*rytoev, elumo*rytoev
ELSE
WRITE( stdout, 9043 ) ehomo*rytoev
ENDIF
CASE( 2 )
IF ( ibnd_up == 0 ) THEN
!
ehomo = MAXVAL( et(ibnd_dw,1:nkstot/2) )
!
ELSE IF ( ibnd_dw == 0 ) THEN
!
ehomo = MAXVAL( et(ibnd_up,1:nkstot/2) )
!
ELSE
!
ehomo = MAX( MAXVAL( et(ibnd_up,1:nkstot/2) ), &
MAXVAL( et(ibnd_dw,nkstot/2+1:nkstot) ) )
!
END IF
IF ( nbnd > ibnd_up .AND. nbnd > ibnd_dw ) THEN
elumo = MIN( MINVAL( et(ibnd_up+1,1:nkstot/2) ), &
MINVAL( et(ibnd_dw+1,nkstot/2+1:nkstot) ) )
WRITE( stdout, 9042 ) ehomo*rytoev, elumo*rytoev
ELSE
WRITE( stdout, 9043 ) ehomo*rytoev
ENDIF
END SELECT
WRITE( stdout, 9030 ) ( wg(ibnd,ik), ibnd = 1, nbnd )
ENDIF
!
END IF
END IF
!
END DO
!
END IF
DEALLOCATE ( ngk_g )
!
ENDIF
!
! ... print HOMO/Top of the VB and LUMO/Bottom of the CB, or E_Fermi
!
IF ( .NOT. lbands ) CALL get_homo_lumo (ehomo, elumo)
!
CALL flush_unit( stdout )
!
@ -187,9 +98,128 @@ SUBROUTINE print_ks_energies()
9021 FORMAT(/' k =',3F7.4,' (',I6,' PWs) bands (ev):'/ )
9030 FORMAT( ' ',8F9.4 )
9032 FORMAT(/' occupation numbers ' )
!
END SUBROUTINE print_ks_energies
!
!----------------------------------------------------------------------------
SUBROUTINE get_homo_lumo ( ehomo, elumo )
!----------------------------------------------------------------------------
!
! ... printout of Kohn-Sham eigenvalues: HOMO and LUMO, or Fermi Energy
!
USE kinds, ONLY : DP
USE constants, ONLY : rytoev
USE io_global, ONLY : stdout, ionode
USE ener, ONLY : ef, ef_up, ef_dw
USE klist, ONLY : nelec, nkstot, lgauss, two_fermi_energies,&
nelup, neldw
USE lsda_mod, ONLY : nspin
USE ktetra, ONLY : ltetra
USE wvfct, ONLY : nbnd, et
USE fixed_occ, ONLY : f_inp, tfixed_occ, one_atom_occupations
!
IMPLICIT NONE
!
REAL(DP), INTENT(OUT) :: &
ehomo, elumo ! highest occupied and lowest unoccupied levels
! ... a few local variables
INTEGER :: &
i, &! counter on polarization
ik, &! counter on k points
kbnd, &! counter on bands
ibnd_up, &! counter on bands
ibnd_dw, &! counter on bands
ibnd
!
ehomo=-1E+6
elumo=+1E+6
!
IF ( lgauss .OR. ltetra ) THEN
!
! ... presumably a metal: print Fermi energy
!
IF ( two_fermi_energies ) THEN
WRITE( stdout, 9041 ) ef_up*rytoev, ef_dw*rytoev
ELSE
WRITE( stdout, 9040 ) ef*rytoev
END IF
!
ELSE
!
! ... presumably not a metal: store in ibnd the position of HOMO
! ... (or in ibnd_up, ibnd_dw for LSDA calculations)
!
IF ( tfixed_occ ) THEN
ibnd = 0
ibnd_up = 0
ibnd_dw = 0
DO kbnd = 1, nbnd
IF ( nspin == 1 .OR. nspin == 4 ) THEN
IF ( f_inp(kbnd,1) > 0.D0 ) ibnd = kbnd
ELSE
IF ( f_inp(kbnd,1) > 0.D0 ) ibnd_up = kbnd
IF ( f_inp(kbnd,2) > 0.D0 ) ibnd_dw = kbnd
ibnd = MAX(ibnd_up, ibnd_dw)
END IF
END DO
ELSE
IF ( nspin == 1 ) THEN
ibnd = NINT( nelec ) / 2
ELSE
ibnd = NINT( nelec )
ibnd_up = NINT( nelup )
ibnd_dw = NINT( neldw )
END IF
END IF
!
! ... print HOMO and LUMO (or just the HOMO if LUMO is not there)
!
IF ( ionode .AND. .NOT. one_atom_occupations ) THEN
!
IF ( nspin == 1 .OR. nspin == 4 ) THEN
ehomo = MAXVAL( et(ibnd, 1:nkstot) )
IF ( nbnd > ibnd ) THEN
elumo = MINVAL( et(ibnd+1,1:nkstot) )
WRITE( stdout, 9042 ) ehomo*rytoev, elumo*rytoev
ELSE
WRITE( stdout, 9043 ) ehomo*rytoev
ENDIF
ELSE
IF ( ibnd_up == 0 ) THEN
!
ehomo = MAXVAL( et(ibnd_dw,1:nkstot/2) )
!
ELSE IF ( ibnd_dw == 0 ) THEN
!
ehomo = MAXVAL( et(ibnd_up,1:nkstot/2) )
!
ELSE
!
ehomo = MAX( MAXVAL( et(ibnd_up,1:nkstot/2) ), &
MAXVAL( et(ibnd_dw,nkstot/2+1:nkstot) ) )
!
END IF
IF ( nbnd > ibnd_up .AND. nbnd > ibnd_dw ) THEN
elumo = MIN( MINVAL( et(ibnd_up+1,1:nkstot/2) ), &
MINVAL( et(ibnd_dw+1,nkstot/2+1:nkstot) ) )
WRITE( stdout, 9042 ) ehomo*rytoev, elumo*rytoev
ELSE
WRITE( stdout, 9043 ) ehomo*rytoev
ENDIF
END IF
!
END IF
END IF
!
RETURN
!
! ... formats
!
9043 FORMAT(/' highest occupied level (ev): ',F10.4 )
9042 FORMAT(/' highest occupied, lowest unoccupied level (ev): ',2F10.4 )
9041 FORMAT(/' the spin up/dw Fermi energies are ',2F10.4,' ev' )
9040 FORMAT(/' the Fermi energy is ',F10.4,' ev' )
!
END SUBROUTINE print_ks_energies
!
END SUBROUTINE get_homo_lumo

3
XSpectra/src/Makefile
View File

@ -16,8 +16,7 @@ XOBJS = \
./orthoUatwfc_k.o \
./read_k_points.o \
./reset_k_points_and_reinit.o \
./banner_xspectra.o \
./print_ef.o
./banner_xspectra.o
GIPAWOBJS=./paw_gipaw.o \

1
XSpectra/src/make.depend
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@ -1,3 +1,4 @@
banner_xspectra.o : ../../Modules/io_global.o
gipaw_module.o : ../../Modules/atom.o
gipaw_module.o : ../../Modules/cell_base.o
gipaw_module.o : ../../Modules/constants.o

136
XSpectra/src/print_ef.f90
View File

@ -1,136 +0,0 @@
!
! Copyright (C) 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 get_homo_lumo(ehomo,elumo)
!----------------------------------------------------------------------------
!
! ... printout of ef for a metal
! ... printout HOMO and LUMO for an insulator
! .... HOMO --> Energy of the Highest Occupied state
! .... LUMO --> Energy of the Lowest Unoccupied state
!
! adapted from subroutine print_ks_energies in PW/src
! DC June 2014
!
!----------------------------------------------------------------------------
USE kinds, ONLY : DP
USE constants, ONLY : rytoev
USE io_global, ONLY : stdout, ionode
USE ener, ONLY : ef, ef_up, ef_dw
USE klist, ONLY : xk, nelec, ngk, nks, nkstot, &
lgauss, two_fermi_energies, nelup, neldw, &
wk
USE lsda_mod, ONLY : lsda, nspin, isk
USE ktetra, ONLY : ltetra
USE wvfct, ONLY : nbnd, et, wg
USE fixed_occ, ONLY : f_inp, tfixed_occ, one_atom_occupations
USE control_flags, ONLY : conv_elec, lbands, iverbosity
USE mp_bands, ONLY : root_bgrp, intra_bgrp_comm, inter_bgrp_comm
USE mp, ONLY : mp_sum, mp_bcast
IMPLICIT NONE
!
! Arguments
REAL(DP), INTENT(OUT) :: &
ehomo, elumo ! highest occupied and lowest unoccupied levels
!
! Local variables
INTEGER :: &
i, &! counter on polarization
ik, &! counter on k points
kbnd, &! counter on bands
ibnd_up, &! counter on bands
ibnd_dw, &! counter on bands
ibnd
IF ( lgauss .OR. ltetra ) THEN
!
! ... presumably a metal: print Fermi energy
!
IF ( two_fermi_energies ) THEN
WRITE( stdout, 9041 ) ef_up*rytoev, ef_dw*rytoev
ELSE
WRITE( stdout, 9040 ) ef*rytoev
END IF
!
ELSE
!
! ... presumably not a metal: store in ibnd the position of HOMO
! ... (or in ibnd_up, ibnd_dw for LSDA calculations)
!
IF ( tfixed_occ ) THEN
ibnd = 0
ibnd_up = 0
ibnd_dw = 0
DO kbnd = 1, nbnd
IF ( nspin == 1 .OR. nspin == 4 ) THEN
IF ( f_inp(kbnd,1) > 0.D0 ) ibnd = kbnd
ELSE
IF ( f_inp(kbnd,1) > 0.D0 ) ibnd_up = kbnd
IF ( f_inp(kbnd,2) > 0.D0 ) ibnd_dw = kbnd
ibnd = MAX(ibnd_up, ibnd_dw)
END IF
END DO
ELSE
IF ( nspin == 1 ) THEN
ibnd = NINT( nelec ) / 2
ELSE
ibnd = NINT( nelec )
ibnd_up = NINT( nelup )
ibnd_dw = NINT( neldw )
END IF
END IF
!
! ... print HOMO and LUMO (or just the HOMO if LUMO is not there)
!
IF ( ionode .AND. .NOT. one_atom_occupations ) THEN
!
IF ( nspin == 1 .OR. nspin == 4 ) THEN
ehomo = MAXVAL( et(ibnd, 1:nkstot) )
IF ( nbnd > ibnd ) elumo = MINVAL( et(ibnd+1,1:nkstot) )
ELSE
IF ( ibnd_up == 0 ) THEN
!
ehomo = MAXVAL( et(ibnd_dw,1:nkstot/2) )
!
ELSE IF ( ibnd_dw == 0 ) THEN
!
ehomo = MAXVAL( et(ibnd_up,1:nkstot/2) )
!
ELSE
!
ehomo = MAX( MAXVAL( et(ibnd_up,1:nkstot/2) ), &
MAXVAL( et(ibnd_dw,nkstot/2+1:nkstot) ) )
!
END IF
IF ( nbnd > ibnd ) &
!
elumo = MIN( MINVAL( et(ibnd_up+1,1:nkstot/2) ), &
MINVAL( et(ibnd_dw+1,nkstot/2+1:nkstot) ) )
END IF
!
IF ( nbnd > ibnd ) THEN
WRITE( stdout, 9042 ) ehomo*rytoev, elumo*rytoev
ELSE
WRITE( stdout, 9043 ) ehomo*rytoev
END IF
!
END IF
END IF
!
! ... formats
!
9043 FORMAT(/' highest occupied level (ev): ',F10.4 )
9042 FORMAT(/' highest occupied, lowest unoccupied level (ev): ',2F10.4 )
9041 FORMAT(/' the spin up/dw Fermi energies are ',2F10.4,' ev' )
9040 FORMAT(/' the Fermi energy is ',F10.4,' ev' )
!
END SUBROUTINE get_homo_lumo