/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/ |
H A D | newd.f90 | 9 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)
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H A D | cg_sub.f90 | 11 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 …]
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H A D | move_electrons.f90 | 19 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 )
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H A D | inner_loop_cold.f90 | 10 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 …]
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H A D | nlcc.f90 | 167 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)
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H A D | wannier.f90 | 298 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 …]
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H A D | chargedensity.f90 | 82 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 …]
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H A D | fromscra.f90 | 55 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 )
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H A D | mainvar.f90 | 43 COMPLEX(DP), ALLOCATABLE :: eigrb(:,:) variable 145 ALLOCATE( eigrb( ngb, nat ), STAT=ierr ) 282 IF( ALLOCATED( eigrb ) ) DEALLOCATE( eigrb )
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H A D | smallbox_lib.f90 | 120 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 )
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H A D | restart_sub.f90 | 38 sfac, taub, irb, eigrb, edft, bec_bgrp, dbec, idesc 157 CALL phbox( taub, iverbosity, eigrb )
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H A D | cp_interfaces.f90 | 228 …( 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
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H A D | vofrho.f90 | 10 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 )
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H A D | cpr.f90 | 97 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,&
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H A D | init_run.f90 | 42 irb, eigrb, rhog, rhos, rhor, &
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H A D | wf.f90 | 61 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)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/Doc/ |
H A D | ChangeLog.cp | 489 Dynamical variables eigr, eigrb, ei1, ei2, ei3 are allocated typedef
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