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Searched refs:vtxc (Results 1 – 25 of 103) sorted by relevance

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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dbeef.f9039 USE ener, ONLY : vtxc, etxc
56 CALL v_xc( rho, rho_core, rhog_core, beefxc(i), vtxc, v%of_r)
60 CALL v_xc( rho, rho_core, rhog_core, beefxc(31), vtxc, v%of_r)
63 CALL v_xc( rho, rho_core, rhog_core, beefxc(32), vtxc, v%of_r)
66 CALL v_xc( rho, rho_core, rhog_core, ldaxc, vtxc, v%of_r )
69 CALL v_xc( rho, rho_core, rhog_core, etxc, vtxc, v%of_r )
75 CALL v_xc_meta( rho, rho_core, rhog_core, beefxc(i), vtxc,v%of_r,v%kin_r )
79 CALL v_xc_meta( rho, rho_core, rhog_core, beefxc(31), vtxc,v%of_r,v%kin_r )
82 CALL v_xc_meta( rho, rho_core, rhog_core, beefxc(32), vtxc,v%of_r,v%kin_r )
85 CALL v_xc_meta( rho, rho_core, rhog_core, ldaxc, vtxc,v%of_r,v%kin_r )
[all …]
H A Dv_of_rho.f90199 vtxc = zero
243 vtxc = vtxc + (v1x(k,1)+v1c(k,1)) * e2 * ABS(rho%of_r(k,1))
304 vtxc = vtxc - SUM( dh(:) * rhoout(:) )
318 vtxc = omega * vtxc / ( dfftp%nr1*dfftp%nr2*dfftp%nr3 )
402 vtxc = 0.D0
418 vtxc = vtxc + v(ir,1)*rho%of_r(ir,1)
432 vtxc = vtxc + ( ( v(ir,1) + v(ir,2) )*rho%of_r(ir,1) + &
441 vtxc = 0.5d0 * vtxc
459 vtxc = vtxc + SUM( v(ir,2:4) * rho%of_r(ir,2:4) )
466 vtxc = vtxc + v(ir,1) * rho%of_r(ir,1)
[all …]
H A Dadd_qexsd_step.f9025 USE ener, ONLY: etot, eband, ehart, etxc, vtxc, ewld, demet, ef
99 eband/e2, ehart/e2, vtxc/e2, etxc/e2, ewld/e2, degauss_ptr, demet_ptr,&
H A Dforce_cc.f9023 USE ener, ONLY : etxc, vtxc
67 CALL v_xc( rho, rho_core, rhog_core, etxc, vtxc, vxc )
H A Dstres_cc.f9021 USE ener, ONLY : etxc, vtxc
50 call v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxc)
H A Dgradcorr.f9031 REAL(DP), INTENT(INOUT) :: vtxc, etxc local
199 vtxc = vtxc + omega * vtxcgc / ( dfftp%nr1 * dfftp%nr2 * dfftp%nr3 )
H A Dpotinit.f9040 USE ener, ONLY : ehart, etxc, vtxc, epaw
235 ehart, etxc, vtxc, eth, etotefield, charge, v )
H A Dread_file_new.f90166 REAL(DP) :: ehart, etxc, vtxc, etotefield, charge local
257 ehart, etxc, vtxc, eth, etotefield, charge, v )
H A Dstress.f9019 USE ener, ONLY : etxc, vtxc
91 sigmaxc (l, l) = - (etxc - vtxc) / omega
H A Delectrons.f9027 vtxc, etxc, etxcc, ewld, demet, epaw, &
132 ehart, etxc, vtxc, eth, etotefield, charge, v)
205 ehart, etxc, vtxc, eth, etotefield, charge, v)
370 vtxc, etxc, etxcc, ewld, demet, epaw, &
765 ehart, etxc, vtxc, eth, etotefield, charge, v )
796 ehart, etxc, vtxc, eth, etotefield, charge, v )
H A Dpwcom.f90305 REAL(DP) :: vtxc variable
H A Dupdate_pot.f90387 USE ener, ONLY : ehart, etxc, vtxc, epaw
588 ehart, etxc, vtxc, eth, etotefield, charge, v )
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Dadd_shift_cc.f9022 USE ener, ONLY: etxc, vtxc
66 CALL v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxc)
H A Dwork_function.f9029 REAL(DP) :: wmean1, wmean2, meancharge, wx1, wx2, wxm, wf, etxc, vtxc local
44 CALL v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxc)
H A Dpw2bgw.f901505 USE ener, ONLY : etxc, vtxc
1664 CALL v_xc ( rho, rho_core, rhog_core, etxc, vtxc, vxcr_g )
1720 USE ener, ONLY : etxc, vtxc
1763 CALL v_xc ( rho, rho_core, rhog_core, etxc, vtxc, vxcr_g )
1814 USE ener, ONLY : etxc, vtxc
1892 CALL v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxcr)
1999 USE ener, ONLY : etxc, vtxc
2081 CALL v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxcr)
/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/
H A Dvofrho.f9081 REAL(DP) :: vtxc, vave, ebac, wz, eh, ehpre, enlc local
377 vtxc = 0.0_dp
379 CALL nlc( rhosave, rhocsave, nspin, enlc, vtxc, rhor )
388 CALL mp_sum( vtxc, intra_bgrp_comm )
391 dxc( i, j ) = dxc( i, j ) + (enlc - vtxc)/e2*ainv( j, i )
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/
H A Denergies_xc.f9098 REAL(dp) :: etxc,vtxc local
118 CALL v_xc( rho, rho_core, rhog_core, etxc, vtxc, vr )
227 REAL(kind=DP) :: etxc,vtxc,ehart, charge local
364 CALL v_xc( rho, rho_core, rhog_core, etxc, vtxc, vr )
H A Dproduce_wannier_gamma.f9033 vtxc, etxc, etxcc, ewld, demet, epaw, &
187 ehart, etxc, vtxc, eth, etotefield, charge, v)
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/Gamma/
H A Ddynmatcc.f9018 USE ener, ONLY : etxc, vtxc
52 CALL v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxc)
/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/
H A Dqexsd.f90447 etot, eband, ehart, vtxc, etxc, ewald, degauss, demet, forces, & argument
459 …AL(DP),INTENT(IN) :: tau(3,nat), alat, a1(3), a2(3), a3(3), etot, eband, ehart, vtxc, & local
491 vtxc, etxc, ewald, degauss, demet, efieldcorr, potstat_contr, gatefield_en)
H A Dxc_vdW_DF.f90349 SUBROUTINE xc_vdW_DF (rho_valence, rho_core, etxc, vtxc, v) argument
361 REAL(DP), INTENT(INOUT) :: etxc, vtxc, v(:,:) !_ local
494 vtxc = vtxc + e2 * grid_cell_volume * rho_valence(i_grid,1) * potential(i_grid)
516 SUBROUTINE xc_vdW_DF_spin (rho_valence, rho_core, etxc, vtxc, v) argument
528 REAL(DP), INTENT(INOUT) :: etxc, vtxc, v(:,:) !_ local
692 vtxc = vtxc + e2 * grid_cell_volume * (rho_valence(i_grid,1) + &
H A Dxc_rVV10.f9062 SUBROUTINE xc_rVV10(rho_valence, rho_core, nspin, etxc, vtxc, v, b_value_) argument
78 real(dp), intent(inout) :: etxc, vtxc, v(:,:) !_ local
227 vtxc = vtxc + grid_cell_volume*rho_valence(i_grid)*potential(i_grid)
/dports/science/berkeleygw/BGW-2.0.0/MeanField/ESPRESSO/version-5.0/
H A Dpw2bgw.f901147 USE ener, ONLY : etxc, vtxc
1205 CALL v_xc ( rho, rho_core, rhog_core, etxc, vtxc, vxcr_g )
1248 USE ener, ONLY : etxc, vtxc
1291 CALL v_xc ( rho, rho_core, rhog_core, etxc, vtxc, vxcr_g )
1341 USE ener, ONLY : etxc, vtxc
1425 CALL v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxcr)
1565 USE ener, ONLY : etxc, vtxc
1653 CALL v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxcr)
/dports/science/berkeleygw/BGW-2.0.0/MeanField/ESPRESSO/version-5.1/
H A Dpw2bgw.f901443 USE ener, ONLY : etxc, vtxc
1501 CALL v_xc ( rho, rho_core, rhog_core, etxc, vtxc, vxcr_g )
1544 USE ener, ONLY : etxc, vtxc
1587 CALL v_xc ( rho, rho_core, rhog_core, etxc, vtxc, vxcr_g )
1637 USE ener, ONLY : etxc, vtxc
1721 CALL v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxcr)
1861 USE ener, ONLY : etxc, vtxc
1949 CALL v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxcr)
/dports/science/berkeleygw/BGW-2.0.0/MeanField/ESPRESSO/version-5.3/
H A Dpw2bgw.f901570 USE ener, ONLY : etxc, vtxc
1731 CALL v_xc ( rho, rho_core, rhog_core, etxc, vtxc, vxcr_g )
1786 USE ener, ONLY : etxc, vtxc
1830 CALL v_xc ( rho, rho_core, rhog_core, etxc, vtxc, vxcr_g )
1880 USE ener, ONLY : etxc, vtxc
1967 CALL v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxcr)
2075 USE ener, ONLY : etxc, vtxc
2166 CALL v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxcr)

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