/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/ |
H A D | plugin_utilities.f90 | 34 REAL(DP), INTENT(OUT) :: ehart, charge local 45 ehart = 0.0d0 58 ehart = ehart + fpibg * ( rhog_re**2 + rhog_im**2 ) 63 ehart = ehart * omega 64 CALL mp_sum(ehart, intra_bgrp_comm) 93 SUBROUTINE v_h_of_rho_r( rhor, ehart, charge, v ) argument 120 REAL(DP), INTENT(OUT) :: ehart, charge local 140 CALL v_h_of_rho_g( rhog, ehart, charge, v )
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | v_of_rho.f90 | 47 REAL(DP), INTENT(OUT) :: ehart local 529 REAL(DP), INTENT(OUT) :: ehart local 561 CALL esm_hartree (rhog, ehart, aux) 565 ehart = 0.D0 579 ehart = ehart + ( rgtot_re**2 + rgtot_im**2 ) * fac 590 ehart = ehart * fac 596 ehart = ehart * omega 600 ehart = ehart * 0.5D0 * omega 610 ehart = ehart + eh_corr 614 CALL mp_sum( ehart , intra_bgrp_comm ) [all …]
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H A D | stres_har.f90 | 17 USE ener, ONLY: ehart 69 sigmahar(l,l) = sigmahar(l,l) - ehart / omega
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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 | electrons.f90 | 26 USE ener, ONLY : etot, hwf_energy, eband, deband, ehart, & 132 ehart, etxc, vtxc, eth, etotefield, charge, v) 205 ehart, etxc, vtxc, eth, etotefield, charge, v) 369 USE ener, ONLY : etot, hwf_energy, eband, deband, ehart, & 617 hwf_energy = eband + deband_hwf + (etxc - etxcc) + ewld + ehart + demet 765 ehart, etxc, vtxc, eth, etotefield, charge, v ) 796 ehart, etxc, vtxc, eth, etotefield, charge, v ) 902 etot = eband + ( etxc - etxcc ) + ewld + ehart + deband + demet + descf 1395 WRITE( stdout, 9062 ) (eband + deband), ehart, ( etxc - etxcc ), ewld 1414 SUM(etot_cmp_paw(:,1,1))+SUM(etot_cmp_paw(:,1,2))+ehart, &
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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 | pw2casino_write.f90 | 16 USE ener, ONLY: ewld, ehart, etxc, vtxc, etot, etxcc, demet, ef 452 ehart, etxc, vtxc, eth, etotefield, charge, v ) 458 etot_=(ek + (etxc-etxcc)+ehart+eloc+enl+ewld)+demet+fock2 479 WRITE (stdout,*) 'hartree energy ', ehart/e2, ' au = ', ehart, ' Ry' 656 dble(ehart/e2) ,& 781 WRITE(io,*)ehart/e2
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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 | Coul_cut_2D.f90 | 185 REAL(DP), INTENT(INOUT) :: ehart local 201 ehart = ehart + ( rgtot_re**2 + rgtot_im**2 ) * fac
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H A D | esm.f90 | 825 ehart = ehart+eh 827 ehart = ehart * 2d0 833 ehart = ehart*omega*0.5d0 1075 ehart = ehart + eh 1078 ehart = ehart * 2d0 1085 ehart = ehart*omega*0.5d0 1311 ehart = ehart+eh 1314 ehart = ehart * 2d0 1321 ehart = ehart*omega*0.5d0 1651 ehart = ehart+eh [all …]
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H A D | pwcom.f90 | 301 REAL(DP) :: ehart 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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H A D | pw_restart_new.f90 | 93 ehart, eband, demet, edftd3, elondon, exdm 604 … CALL qexsd_init_total_energy(output_obj%total_energy, etot/e2, eband/e2, ehart/e2, vtxc/e2, &
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/dports/science/qbox/qbox-public-rel1_73_3/src/ |
H A D | BOSampleStepper.cpp | 773 double ehart, ehart_m; in step() local 896 ehart = ef_.ehart(); in step() 901 ehart_m = ehart; in step() 902 ehart = ef_.ehart(); in step() 903 delta_ehart = fabs(ehart - ehart_m); in step() 909 ehart_m = ehart; in step() 910 ehart = ef_.ehart(); in step() 911 delta_ehart = min(delta_ehart,fabs(ehart - ehart_m)); in step() 1074 cout << "ef.ehart() = " << setw(15) << ef_.ehart() << endl; in step()
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H A D | EnergyFunctional.h | 91 double ehart(void) const { return ehart_; } in ehart() function
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/ |
H A D | energies_xc.f90 | 99 REAL(kind=DP) :: ehart, charge local 162 call v_h(rho%of_g , ehart, charge, vr ) 227 REAL(kind=DP) :: etxc,vtxc,ehart, charge local 453 call v_h(rho%of_g , ehart, charge, vr )
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H A D | produce_wannier_gamma.f90 | 32 USE ener, ONLY : etot, hwf_energy, eband, deband, ehart, & 187 ehart, etxc, vtxc, eth, etotefield, charge, v)
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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 …REAL(DP),INTENT(IN) :: tau(3,nat), alat, a1(3), a2(3), a3(3), etot, eband, ehart, vtxc… local 490 CALL qexsd_init_total_energy (tot_en_obj, etot, eband, ehart, &
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H A D | qexsd_init.f90 | 915 SUBROUTINE qexsd_init_total_energy(obj, etot, eband, ehart, vtxc, etxc, ewald, degauss, demet, & argument 923 REAL(DP),INTENT(IN) :: etot, ehart,vtxc,etxc local 932 …CALL qes_init (obj, TAGNAME, ETOT = etot, EBAND = eband, EHART = ehart, VTXC = vtxc, ETXC = etxc,…
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H A D | qes_init_module.f90 | 2903 SUBROUTINE qes_init_total_energy(obj, tagname, etot, eband, ehart, vtxc, etxc, ewald, demet,& argument 2912 REAL(DP),OPTIONAL,INTENT(IN) :: ehart local 2933 IF ( PRESENT(ehart)) THEN 2935 obj%ehart = ehart
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H A D | qes_types_module.f90 | 986 REAL(DP) :: ehart component
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/ |
H A D | punch_plot.f90 | 34 USE ener, ONLY : ehart 198 CALL v_h( rho%of_g(:,1), ehart, charge, raux2 )
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H A D | vasp_xml_module.f90 | 140 REAL(DP) :: rdum(1,1), ehart, etxc, vtxc, etotefield, charge local
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/contrib/pseudopotentials/troullier-martins/ |
H A D | kbconv.f | 1314 ehart = zero 1317 ehart = ehart+ll*(cdd(i)+cdu(i))*vod(i)*rab(i) 1320 ehart = ehart / 6 1471 etot(4) = ehart
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/dports/science/nwchem-data/nwchem-7.0.2-release/contrib/pseudopotentials/troullier-martins/ |
H A D | kbconv.f | 1314 ehart = zero 1317 ehart = ehart+ll*(cdd(i)+cdu(i))*vod(i)*rab(i) 1320 ehart = ehart / 6 1471 etot(4) = ehart
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