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Minor cleanup in printout of band energy for "force theorem" 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13375 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2017-03-03 13:16:20 +00:00
parent b613387c8e
commit ef1c3b7f3d
1 changed files with 15 additions and 23 deletions
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38
PW/src/print_ks_energies.f90
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@ -18,7 +18,7 @@ SUBROUTINE print_ks_energies()
USE klist, ONLY : xk, ngk, nks, nkstot, wk, lgauss, ltetra, &
two_fermi_energies
USE fixed_occ, ONLY : one_atom_occupations
USE ener, ONLY : ef, ef_up, ef_dw
USE ener, ONLY : ef, ef_up, ef_dw, eband
USE lsda_mod, ONLY : lsda, nspin
USE spin_orb, ONLY : lforcet
USE wvfct, ONLY : nbnd, et, wg
@ -35,7 +35,6 @@ SUBROUTINE print_ks_energies()
INTEGER, ALLOCATABLE :: &
ngk_g(:) ! number of plane waves summed on all nodes
REAL(DP) :: &
band_energy, & ! band energy
ehomo, elumo ! highest occupied and lowest unoccupied levels
INTEGER :: &
i, &! counter on polarization
@ -54,28 +53,21 @@ SUBROUTINE print_ks_energies()
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 )
!----------
! To calculate the Band Energy (AlexS)
!
if(lforcet) then
call weights()
band_energy = 0.d0
do ik = 1, nks
do i = 1, nbnd
band_energy = band_energy + et(i,ik) * wg(i,ik)
enddo
enddo
CALL mp_sum( band_energy, inter_pool_comm )
write(6,*)
write(6,*) '------'
write(6,*) 'eband, Ef (eV) = ',band_energy*rytoev,ef*rytoev
write(6,*) '------'
write(6,*)
endif
!----------
! band energy is not available in non-scf calculations (AlexS)
!
IF (lforcet) THEN
eband = 0.0_dp
DO ik = 1, nks
DO i = 1, nbnd
eband = eband + et(i,ik) * wg(i,ik)
END DO
END DO
CALL mp_sum( eband, inter_pool_comm )
WRITE (stdout,'(/,"------")')
WRITE (stdout,*) 'eband, Ef (eV) = ',eband*rytoev,ef*rytoev
WRITE (stdout,'("------",/)')
ENDIF
!
DO ik = 1, nkstot
!