mirror of https://gitlab.com/QEF/q-e.git
Independent compilation of V
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Luca
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!
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! Copyright (C) 2018 Andrea Dal Corso and Andrea Urru
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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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!
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SUBROUTINE apply_trev(evc, ikk_evc, ikk_tevc)
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!
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!! This routine applies the time reversal operator to the wavefunctions
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!! \(\text{evc}\) at the k point \(\text{ikk_evc}\) and puts the output
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!! in \(\text{evc}\) with the order of G vectors of \(\text{ikk_tevc}\).
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!
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USE kinds, ONLY : DP
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USE wvfct, ONLY : nbnd, npwx
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USE klist, ONLY : ngk, igk_k
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USE fft_base, ONLY: dffts
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USE fft_interfaces, ONLY: invfft, fwfft
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USE noncollin_module, ONLY : npol
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IMPLICIT NONE
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INTEGER :: ikk_evc, ikk_tevc
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COMPLEX(DP) :: evc(npwx*npol,nbnd)
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COMPLEX(DP), ALLOCATABLE :: aux2(:,:)
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INTEGER :: npw, npwt, ibnd, ig
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npw=ngk(ikk_evc)
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npwt=ngk(ikk_tevc)
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ALLOCATE(aux2(dffts%nnr,2))
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DO ibnd=1,nbnd
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aux2(:,:) = (0.D0, 0.D0)
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DO ig = 1, npw
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aux2 (dffts%nl (igk_k (ig, ikk_evc) ), 1 ) = evc (ig, ibnd)
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aux2 (dffts%nl (igk_k (ig, ikk_evc) ), 2 ) = evc (npwx+ig, ibnd)
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END DO
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CALL invfft ('Wave', aux2(:,1), dffts)
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CALL invfft ('Wave', aux2(:,2), dffts)
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aux2=CONJG(aux2)
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CALL fwfft ('Wave', aux2(:,1), dffts)
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CALL fwfft ('Wave', aux2(:,2), dffts)
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evc(:,ibnd)=(0.0_DP,0.0_DP)
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DO ig = 1, npwt
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evc(ig,ibnd)=-aux2(dffts%nl(igk_k (ig, ikk_tevc)),2)
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evc(ig+npwx,ibnd)=aux2(dffts%nl(igk_k (ig, ikk_tevc)),1)
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END DO
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END DO
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DEALLOCATE(aux2)
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RETURN
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END SUBROUTINE apply_trev
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!
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! Copyright (C) 2001-2013 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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!
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!----------------------------------------------------------------------------
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! Questa e' una copia di c_bands_nscf intesa per un confronto con
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! thermo_pw.
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!
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!
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SUBROUTINE c_bands_nscf_ph( )
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!----------------------------------------------------------------------------
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!! Driver routine for Hamiltonian diagonalization routines
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!! specialized to non-self-consistent calculations (no electric field).
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!
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USE kinds, ONLY : DP
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USE io_global, ONLY : stdout
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USE io_files, ONLY : iunhub, iunwfc, nwordwfc, nwordwfcU
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USE buffers, ONLY : get_buffer, save_buffer, close_buffer, open_buffer
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USE basis, ONLY : starting_wfc
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USE klist, ONLY : nkstot, nks, xk, ngk, igk_k
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USE uspp, ONLY : vkb, nkb
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USE gvect, ONLY : g
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USE wvfct, ONLY : et, nbnd, npwx, current_k
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USE control_lr, ONLY : lgamma
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USE control_flags, ONLY : ethr, restart, isolve, io_level, iverbosity
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USE ldaU, ONLY : lda_plus_u, Hubbard_projectors, wfcU, lda_plus_u_kind
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USE lsda_mod, ONLY : current_spin, lsda, isk
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USE wavefunctions, ONLY : evc
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USE mp_pools, ONLY : npool, kunit, inter_pool_comm
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USE mp, ONLY : mp_sum
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USE check_stop, ONLY : check_stop_now
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USE noncollin_module, ONLY : noncolin, npol, domag
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! USE save_ph, ONLY : tmp_dir_save
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USE io_files, ONLY : tmp_dir, prefix
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USE uspp_init, ONLY : init_us_2
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!
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IMPLICIT NONE
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!
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REAL(DP) :: avg_iter, ethr_
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! average number of H*psi products
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INTEGER :: ik_, ik, nkdum, ios
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! ik_: k-point already done in a previous run
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! ik : counter on k points
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LOGICAL :: exst, exst_mem
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!
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REAL(DP), EXTERNAL :: get_clock
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!
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CALL start_clock( 'c_bands' )
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!
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ik_ = 0
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avg_iter = 0.D0
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IF ( restart ) CALL restart_in_cbands(ik_, ethr, avg_iter, et )
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!
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! ... If restarting, calculated wavefunctions have to be read from file
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!
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DO ik = 1, ik_
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CALL get_buffer ( evc, nwordwfc, iunwfc, ik )
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END DO
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!
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IF ( isolve == 0 ) THEN
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WRITE( stdout, '(5X,"Davidson diagonalization with overlap")' )
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ELSE IF ( isolve == 1 ) THEN
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WRITE( stdout, '(5X,"CG style diagonalization")')
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ELSE IF ( isolve == 2 ) THEN
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WRITE( stdout, '(5X,"PPCG style diagonalization")')
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ELSE
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CALL errore ( 'c_bands', 'invalid type of diagonalization', isolve)
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END IF
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!
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! ... For each k point (except those already calculated if restarting)
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! ... diagonalizes the hamiltonian
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!
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k_loop: DO ik = ik_+1, nks
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!
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! ... Set k-point, spin, kinetic energy, needed by Hpsi
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!
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current_k = ik
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!
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! ---------- LUCA (spawoc) -----------------
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IF (lda_plus_u .AND. lda_plus_u_kind.EQ.2) CALL phase_factor(ik)
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! ------------------------------------
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!
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IF ( lsda ) current_spin = isk(ik)
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call g2_kin( ik )
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!
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! ... More stuff needed by the hamiltonian: nonlocal projectors
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!
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IF ( nkb > 0 ) CALL init_us_2( ngk(ik), igk_k(1,ik), xk(1,ik), vkb )
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!
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! ... Needed for LDA+U
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!
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IF ( nks > 1 .AND. lda_plus_u .AND. (Hubbard_projectors .NE. 'pseudo') ) &
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CALL get_buffer ( wfcU, nwordwfcU, iunhub, ik )
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!
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! ... calculate starting wavefunctions
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!
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IF ( iverbosity > 0 ) WRITE( stdout, 9001 ) ik
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!
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IF ( TRIM(starting_wfc) == 'file' ) THEN
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!
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CALL get_buffer ( evc, nwordwfc, iunwfc, ik )
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!
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ELSE
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!
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CALL init_wfc ( ik )
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!
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END IF
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!
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! ... diagonalization of bands for k-point ik
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!
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call diag_bands ( 1, ik, avg_iter )
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!
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! In the noncolinear magnetic case we have k, k+q, -k -k-q and
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! to the last two wavefunctions we must apply t_rev.
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! When lgamma is true we have only k and -k
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!
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IF (noncolin.AND.domag) THEN
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IF (lgamma.AND. MOD(ik,2)==0) THEN
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CALL apply_trev(evc, ik, ik-1)
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ELSEIF (.NOT.lgamma.AND.(MOD(ik,4)==3.OR.MOD(ik,4)==0)) THEN
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CALL apply_trev(evc, ik, ik-2)
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ENDIF
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ENDIF
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!
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! ... save wave-functions (unless disabled in input)
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!
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IF ( io_level > -1 ) CALL save_buffer ( evc, nwordwfc, iunwfc, ik )
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!
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! ... beware: with pools, if the number of k-points on different
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! ... pools differs, make sure that all processors are still in
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! ... the loop on k-points before checking for stop condition
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!
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nkdum = kunit * ( nkstot / kunit / npool )
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IF (ik .le. nkdum) THEN
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!
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! ... stop requested by user: save restart information,
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! ... save wavefunctions to file
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!
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IF (check_stop_now()) THEN
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CALL save_in_cbands(ik, ethr, avg_iter, et )
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RETURN
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END IF
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ENDIF
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!
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! report about timing
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!
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IF ( iverbosity > 0 ) THEN
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WRITE( stdout, 9000 ) get_clock( 'PWSCF' )
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FLUSH( stdout )
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ENDIF
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!
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END DO k_loop
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!
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CALL mp_sum( avg_iter, inter_pool_comm )
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avg_iter = avg_iter / nkstot
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!
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WRITE( stdout, '(/,5X,"ethr = ",1PE9.2,", avg # of iterations =",0PF5.1)' ) &
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ethr, avg_iter
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!
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CALL stop_clock( 'c_bands' )
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!
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RETURN
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!
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! formats
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!
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9001 FORMAT(/' Computing kpt #: ',I5 )
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9000 FORMAT( ' total cpu time spent up to now is ',F10.1,' secs' )
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!
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END SUBROUTINE c_bands_nscf_ph
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@ -0,0 +1,112 @@
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!
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! Copyright (C) 2001-2013 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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!
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!-----------------------------------------------------------------------
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SUBROUTINE non_scf_ph ( )
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!-----------------------------------------------------------------------
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!! Diagonalization of the KS hamiltonian in the non-scf case.
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!
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USE kinds, ONLY : DP
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USE bp, ONLY : lelfield, lberry, lorbm
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USE check_stop, ONLY : stopped_by_user
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USE control_flags, ONLY : io_level, conv_elec, lbands
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USE ener, ONLY : ef
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USE io_global, ONLY : stdout, ionode
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USE io_files, ONLY : iunwfc, nwordwfc, iunefield
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USE buffers, ONLY : save_buffer
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USE klist, ONLY : xk, wk, nks, nkstot
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USE lsda_mod, ONLY : lsda, nspin
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USE wvfct, ONLY : nbnd, et, npwx
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USE wavefunctions, ONLY : evc
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!
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IMPLICIT NONE
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!
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! ... local variables
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!
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INTEGER :: iter, i
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REAL(DP), EXTERNAL :: get_clock
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!
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!
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CALL start_clock( 'electrons' )
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iter = 1
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!
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WRITE( stdout, 9002 )
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FLUSH( stdout )
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!
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IF ( lelfield) THEN
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!
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CALL c_bands_efield ( iter )
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!
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ELSE
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!
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CALL c_bands_nscf_ph ( )
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!
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END IF
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!
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! ... check if calculation was stopped in c_bands
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!
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IF ( stopped_by_user ) THEN
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conv_elec=.FALSE.
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RETURN
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END IF
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!
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! ... xk, wk, isk, et, wg are distributed across pools;
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! ... the first node has a complete copy of xk, wk, isk,
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! ... while eigenvalues et and weights wg must be
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! ... explicitly collected to the first node
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! ... this is done here for et, in weights () for wg
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!
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CALL poolrecover( et, nbnd, nkstot, nks )
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!
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! ... calculate weights of Kohn-Sham orbitals (only weights, not Ef,
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! ... for a "bands" calculation where Ef is read from data file)
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! ... may be needed in further calculations such as phonon
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!
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IF ( lbands ) THEN
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CALL weights_only ( )
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ELSE
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CALL weights ( )
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END IF
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!
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! ... Note that if you want to use more k-points for the phonon
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! ... calculation then those needed for self-consistency, you can,
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! ... by performing a scf with less k-points, followed by a non-scf
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! ... one with additional k-points, whose weight on input is set to zero
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!
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WRITE( stdout, 9000 ) get_clock( 'PWSCF' )
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!
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WRITE( stdout, 9102 )
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!
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! ... write band eigenvalues (conv_elec is used in print_ks_energies)
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!
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conv_elec = .true.
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CALL print_ks_energies ( )
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!
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! ... save converged wfc if they have not been written previously
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! ... FIXME: it shouldn't be necessary to do this here
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!
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IF ( nks == 1 .AND. (io_level < 2) .AND. (io_level > -1) ) &
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CALL save_buffer ( evc, nwordwfc, iunwfc, nks )
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!
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! ... do a Berry phase polarization calculation if required
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!
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IF ( lberry ) CALL c_phase()
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!
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! ... do an orbital magnetization (Kubo terms) calculation
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!
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IF ( lorbm ) CALL orbm_kubo()
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!
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CALL stop_clock( 'electrons' )
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!
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9000 FORMAT(/' total cpu time spent up to now is ',F10.1,' secs' )
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9002 FORMAT(/' Band Structure Calculation' )
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9102 FORMAT(/' End of band structure calculation' )
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!
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END SUBROUTINE non_scf_ph
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