Home
last modified time | relevance | path

Searched refs:n_starting_wfc (Results 1 – 4 of 4) sorted by relevance

/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Datomic_wfc.f9083 n_starting_wfc = 0
190 n_starting_wfc = n_starting_wfc + 1
191 IF (n_starting_wfc > natomwfc) CALL errore &
207 wfcatom(:,is,n_starting_wfc) = (0.d0,0.d0)
264 n_starting_wfc = n_starting_wfc + 1
302 n_starting_wfc = n_starting_wfc + 2*l+1
319 n_starting_wfc = n_starting_wfc + 1
357 n_starting_wfc = n_starting_wfc + 2*l+1
367 n_starting_wfc = n_starting_wfc + 1
368 IF ( n_starting_wfc > natomwfc) CALL errore &
[all …]
H A Dwfcinit.f90223 INTEGER :: ibnd, ig, ipol, n_starting_wfc, n_starting_atomic_wfc local
234 n_starting_wfc = MAX( natomwfc, nbnd )
239 n_starting_wfc = nbnd
251 ALLOCATE( wfcatom( npwx, npol, n_starting_wfc ) )
260 n_starting_wfc == n_starting_atomic_wfc ) THEN
290 DO ibnd = n_starting_atomic_wfc + 1, n_starting_wfc
320 ALLOCATE( etatom( n_starting_wfc ) )
324 CALL allocate_bec_type ( nkb, n_starting_wfc, becp, intra_bgrp_comm )
338 CALL rotate_wfc ( npwx, ngk(ik), n_starting_wfc, gstart, nbnd, wfcatom, npol, okvan, evc, etatom )
H A Dplus_u_full.f90316 INTEGER :: n_starting_wfc, lmax_wfc, nt, l, nb, na, m, lm, ig, iig, & local
355 n_starting_wfc = 0
420 IF (n_starting_wfc /= natomwfc) CALL errore( 'atomic_wfc_nc_updown', &
478 n_starting_wfc = n_starting_wfc + 1
480 IF (n_starting_wfc + 2*l+1 > natomwfc) CALL errore &
488 wfcatom(ig,1,n_starting_wfc) = aux(ig)
489 wfcatom(ig,2,n_starting_wfc) = 0.d0
491 wfcatom(ig,1,n_starting_wfc+2*l+1) = 0.d0
492 wfcatom(ig,2,n_starting_wfc+2*l+1) = aux(ig)
497 n_starting_wfc = n_starting_wfc + 2*l+1
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Datomic_wfc_nc_proj.f9075 n_starting_wfc = 0
173 n_starting_wfc = n_starting_wfc + 1
174 IF (n_starting_wfc > natomwfc) CALL errore &
190 wfcatom (:,is,n_starting_wfc) = (0.d0,0.d0)
213 n_starting_wfc = n_starting_wfc + 1
214 IF (n_starting_wfc > natomwfc) CALL errore &
244 n_starting_wfc = n_starting_wfc + 1
252 wfcatom(ig,1,n_starting_wfc) = aux(ig)
253 wfcatom(ig,2,n_starting_wfc) = (0.0_dp, 0.0_dp)
256 wfcatom(ig,2,n_starting_wfc+2*l+1) = aux(ig)
[all …]