/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | beef.f90 | 39 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 …]
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H A D | v_of_rho.f90 | 199 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 …]
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H A D | add_qexsd_step.f90 | 25 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,&
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H A D | force_cc.f90 | 23 USE ener, ONLY : etxc, vtxc 67 CALL v_xc( rho, rho_core, rhog_core, etxc, vtxc, vxc )
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H A D | stres_cc.f90 | 21 USE ener, ONLY : etxc, vtxc 50 call v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxc)
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H A D | gradcorr.f90 | 31 REAL(DP), INTENT(INOUT) :: vtxc, etxc local 199 vtxc = vtxc + omega * vtxcgc / ( dfftp%nr1 * dfftp%nr2 * dfftp%nr3 )
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H A D | potinit.f90 | 40 USE ener, ONLY : ehart, etxc, vtxc, epaw 235 ehart, etxc, vtxc, eth, etotefield, charge, v )
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H A D | read_file_new.f90 | 166 REAL(DP) :: ehart, etxc, vtxc, etotefield, charge local 257 ehart, etxc, vtxc, eth, etotefield, charge, v )
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H A D | stress.f90 | 19 USE ener, ONLY : etxc, vtxc 91 sigmaxc (l, l) = - (etxc - vtxc) / omega
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H A D | electrons.f90 | 27 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 )
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H A D | pwcom.f90 | 305 REAL(DP) :: vtxc variable
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H A D | update_pot.f90 | 387 USE ener, ONLY : ehart, etxc, vtxc, epaw 588 ehart, etxc, vtxc, eth, etotefield, charge, v )
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/ |
H A D | add_shift_cc.f90 | 22 USE ener, ONLY: etxc, vtxc 66 CALL v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxc)
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H A D | work_function.f90 | 29 REAL(DP) :: wmean1, wmean2, meancharge, wx1, wx2, wxm, wf, etxc, vtxc local 44 CALL v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxc)
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H A D | pw2bgw.f90 | 1505 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)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/ |
H A D | vofrho.f90 | 81 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 )
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/ |
H A D | energies_xc.f90 | 98 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 )
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H A D | produce_wannier_gamma.f90 | 33 vtxc, etxc, etxcc, ewld, demet, epaw, & 187 ehart, etxc, vtxc, eth, etotefield, charge, v)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/Gamma/ |
H A D | dynmatcc.f90 | 18 USE ener, ONLY : etxc, vtxc 52 CALL v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxc)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
H A D | qexsd.f90 | 447 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)
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H A D | xc_vdW_DF.f90 | 349 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) + &
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H A D | xc_rVV10.f90 | 62 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)
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/dports/science/berkeleygw/BGW-2.0.0/MeanField/ESPRESSO/version-5.0/ |
H A D | pw2bgw.f90 | 1147 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)
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/dports/science/berkeleygw/BGW-2.0.0/MeanField/ESPRESSO/version-5.1/ |
H A D | pw2bgw.f90 | 1443 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)
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/dports/science/berkeleygw/BGW-2.0.0/MeanField/ESPRESSO/version-5.3/ |
H A D | pw2bgw.f90 | 1570 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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