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Searched refs:eigrb (Results 1 – 17 of 17) sorted by relevance

/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/
H A Dnewd.f909 SUBROUTINE newd(vr,irb,eigrb,rhovan,fion) argument
40 COMPLEX(DP) eigrb(ngb,nat) local
117 fg1 = eigrb(1:ngb,ia )*qgb(1:ngb,ijv,is)
118 fg2 = eigrb(1:ngb,ia+1)*qgb(1:ngb,ijv,is)
121 fg1 = eigrb(1:ngb,ia )*qgb(1:ngb,ijv,is)
222 fg1(ig) = eigrb(ig,ia )*facg1
223 fg2(ig) = eigrb(ig,ia+1)*facg2
229 fg1(ig) = eigrb(ig,ia )*facg1
294 & qgb(ig,ijv,is) * eigrb(ig,ia)
296 & qgb(ig,ijv,is) * eigrb(ig,ia)
H A Dcg_sub.f9011 subroutine runcg_uspp( nfi, tfirst, tlast, eigr, bec, irb, eigrb, & argument
75 complex(dp) :: eigrb(ngb,nat) local
222 call rhoofr(nfi,c0diag,irb,eigrb,becdiag,dbec, &
241 if (nlcc_any) call set_cc(irb,eigrb,rhoc)
249 & ei1,ei2,ei3,irb,eigrb,sfac,tau0,fion)
304 call newd(vpot,irb,eigrb,rhovan,fion)
591 if (nlcc_any) call set_cc(irb,eigrb,rhoc)
655 if (nlcc_any) call set_cc(irb,eigrb,rhoc)
749 if (nlcc_any) call set_cc(irb,eigrb,rhoc)
830 if (nlcc_any) call set_cc(irb,eigrb,rhoc)
[all …]
H A Dmove_electrons.f9019 USE cp_main_variables, ONLY : eigr, irb, eigrb, rhog, rhos, rhor, drhor, &
70 CALL runcg_uspp( nfi, tfirst, tlast, eigr, bec_bgrp, irb, eigrb, &
81 eigrb, taub, irb, ibrav, b1, b2, b3 )
83 CALL rhoofr( nfi, c0_bgrp, irb, eigrb, bec_bgrp, dbec, becsum, rhor, &
108 IF ( nlcc_any ) CALL set_cc( irb, eigrb, rhoc )
120 eigts1, eigts2, eigts3, irb, eigrb, sfac, &
124 eigr, eigrb, taub, irb, ibrav, b1, &
157 CALL newd( vpot, irb, eigrb, becsum, fion )
H A Dinner_loop_cold.f9010 SUBROUTINE inner_loop_cold( nfi, tfirst, tlast, eigr, irb, eigrb, & argument
70 COMPLEX (kind=DP) :: eigrb( ngb, nat ) local
120 CALL rhoofr( nfi, c0diag, irb, eigrb, becdiag, dbec, rhovan, &
122 IF(nlcc_any) CALL set_cc( irb, eigrb, rhoc )
128 tlast, ei1, ei2, ei3, irb, eigrb, sfac, &
144 CALL newd( vpot, irb, eigrb, rhovan, fion2 )
263 IF(nlcc_any) CALL set_cc( irb, eigrb, rhoc )
269 tlast, ei1, ei2, ei3, irb, eigrb, sfac, &
361 COMPLEX (kind=DP) :: eigrb( ngb, nat ) local
412 IF(nlcc_any) CALL set_cc( irb, eigrb, rhoc )
[all …]
H A Dnlcc.f90167 subroutine force_cc(irb,eigrb,vxc,fion1) argument
191 complex(dp), intent(in):: eigrb(ngb,nat) local
259 fg1(ig) = eigrb(ig,ia )*facg
260 fg2(ig) = eigrb(ig,ia+1)*facg
266 fg1(ig) = eigrb(ig,ia)*facg
308 subroutine set_cc( irb, eigrb, rhoc ) argument
327 complex(dp), intent(in):: eigrb(ngb,nat) local
387 fg1 = eigrb(1:ngb,ia )*rhocb(1:ngb,is)
388 fg2 = eigrb(1:ngb,ia+1)*rhocb(1:ngb,is)
391 fg1 = eigrb(1:ngb,ia )*rhocb(1:ngb,is)
H A Dwannier.f90298 eigrb, taub, irb, ibrav, b1, b2, b3 ) argument
310 COMPLEX(DP) :: eigrb(:,:), eigr(:,:) local
326 CALL wf( calwf,cm, bec, eigr, eigrb, taub, irb, &
389 SUBROUTINE wf_options( tfirst, nfi, cm, rhovan, bec, dbec, eigr, eigrb, & argument
408 COMPLEX(DP) :: eigrb(:,:), eigr(:,:) local
441 CALL wf (calwf,cm,bec,eigr,eigrb,taub,irb,b1,b2,b3,utwf,what1,wfc,jwf,ibrav)
668 SUBROUTINE wf_closing_options( nfi, c0, cm, bec, eigr, eigrb, taub, & argument
692 COMPLEX(DP) :: eigrb(:,:), eigr(:,:) local
717 CALL wf( calwf, c0, bec, eigr, eigrb, taub, irb, &
722 CALL wf( calwf, cm, bec, eigr, eigrb, taub, irb, &
[all …]
H A Dchargedensity.f9082 COMPLEX(DP) eigrb( :, : ) local
263 CALL rhov( irb, eigrb, rhovan, rhog, rhor )
648 fg1 = eigrb(1:ngb,ia )*dqgbt(1:ngb,1)
723 fg1 = eigrb(1:ngb,ia)*dqgbt(1:ngb,1)
724 fg2 = eigrb(1:ngb,ia)*dqgbt(1:ngb,2)
794 COMPLEX(DP), INTENT(in):: eigrb(ngb,nat) local
910 fg1 = eigrb(1:ngb,ia )*qgbt(1:ngb,1)
911 fg2 = eigrb(1:ngb,ia+1 )*qgbt(1:ngb,2)
914 fg1 = eigrb(1:ngb,ia )*qgbt(1:ngb,1)
1021 fg1 = eigrb(1:ngb,ia)*qgbt(1:ngb,1)
[all …]
H A Dfromscra.f9055 sfac, eigr, taub, irb, eigrb, bec_bgrp, &
119 CALL phbox( taub, iverbosity, eigrb )
195 …CALL rhoofr( nfi, cm_bgrp, irb, eigrb, bec_bgrp, dbec, becsum, rhor, drhor, rhog, drhog, rhos, enl…
204 if ( nlcc_any ) CALL set_cc( irb, eigrb, rhoc )
216 & eigts1, eigts2, eigts3, irb, eigrb, sfac, tau0, fion )
232 CALL newd( vpot, irb, eigrb, becsum, fion )
H A Dmainvar.f9043 COMPLEX(DP), ALLOCATABLE :: eigrb(:,:) variable
145 ALLOCATE( eigrb( ngb, nat ), STAT=ierr )
282 IF( ALLOCATED( eigrb ) ) DEALLOCATE( eigrb )
H A Dsmallbox_lib.f90120 SUBROUTINE phbox( taub, iverbosity, eigrb ) argument
137 COMPLEX(DP), INTENT(OUT) :: eigrb(ngb,nat) local
160 CALL phfacs( ei1b, ei2b, ei3b, eigrb, mill_b, taus, dfftb%nr1,dfftb%nr2,dfftb%nr3, nat )
H A Drestart_sub.f9038 sfac, taub, irb, eigrb, edft, bec_bgrp, dbec, idesc
157 CALL phbox( taub, iverbosity, eigrb )
H A Dcp_interfaces.f90228 …( nfi, c_bgrp, irb, eigrb, bec, dbec, rhovan, rhor, drhor, rhog, drhog, rhos, enl, denl, ekin, dek…
234 COMPLEX(DP) eigrb( :, : ) local
628 (nfi, bec, c0, eigr, irb, eigrb, rhor, rhog, rhos, lambdap, lambda, tau0, h )
637 COMPLEX(DP) :: eigrb( :, : ), rhog( :, : ) local
834 & ei1, ei2, ei3, irb, eigrb, sfac, tau0, fion )
843 COMPLEX(DP) :: eigrb(:,:) local
H A Dvofrho.f9010 tlast, ei1, ei2, ei3, irb, eigrb, sfac, tau0, fion ) argument
75 COMPLEX(DP) :: eigrb(:,:) local
464 IF ( nlcc_any ) CALL force_cc( irb, eigrb, rhor, fion1 )
H A Dcpr.f9097 irb, taub, eigrb, rhog, rhos, &
272 CALL phbox( taub, iverbosity, eigrb )
806 CALL phbox( taub, iverbosity, eigrb )
932 CALL wf_closing_options( nfi, c0_bgrp, cm_bgrp, bec_bgrp, eigr, eigrb,&
H A Dinit_run.f9042 irb, eigrb, rhog, rhos, rhor, &
H A Dwf.f9061 COMPLEX(DP), INTENT(IN) :: eigr(ngw,nat), eigrb(ngb,nat) local
325 fg1 = eigrb(1:ngb,ia)*qgb(1:ngb,ijv,is)
366 fg1 = eigrb(1:ngb,ia)*qgb(1:ngb,ijv,is)
/dports/science/quantum-espresso/q-e-qe-6.7.0/Doc/
H A DChangeLog.cp489 Dynamical variables eigr, eigrb, ei1, ei2, ei3 are allocated typedef