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/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/
H A Dplugin_utilities.f9034 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 )
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dv_of_rho.f9047 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 …]
H A Dstres_har.f9017 USE ener, ONLY: ehart
69 sigmahar(l,l) = sigmahar(l,l) - ehart / omega
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 Delectrons.f9026 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, &
H A Dpotinit.f9040 USE ener, ONLY : ehart, etxc, vtxc, epaw
235 ehart, etxc, vtxc, eth, etotefield, charge, v )
H A Dpw2casino_write.f9016 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
H A Dread_file_new.f90166 REAL(DP) :: ehart, etxc, vtxc, etotefield, charge local
257 ehart, etxc, vtxc, eth, etotefield, charge, v )
H A DCoul_cut_2D.f90185 REAL(DP), INTENT(INOUT) :: ehart local
201 ehart = ehart + ( rgtot_re**2 + rgtot_im**2 ) * fac
H A Desm.f90825 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 …]
H A Dpwcom.f90301 REAL(DP) :: ehart variable
H A Dupdate_pot.f90387 USE ener, ONLY : ehart, etxc, vtxc, epaw
588 ehart, etxc, vtxc, eth, etotefield, charge, v )
H A Dpw_restart_new.f9093 ehart, eband, demet, edftd3, elondon, exdm
604 … CALL qexsd_init_total_energy(output_obj%total_energy, etot/e2, eband/e2, ehart/e2, vtxc/e2, &
/dports/science/qbox/qbox-public-rel1_73_3/src/
H A DBOSampleStepper.cpp773 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()
H A DEnergyFunctional.h91 double ehart(void) const { return ehart_; } in ehart() function
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/
H A Denergies_xc.f9099 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 )
H A Dproduce_wannier_gamma.f9032 USE ener, ONLY : etot, hwf_energy, eband, deband, ehart, &
187 ehart, etxc, vtxc, eth, etotefield, charge, v)
/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 …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, &
H A Dqexsd_init.f90915 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,…
H A Dqes_init_module.f902903 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
H A Dqes_types_module.f90986 REAL(DP) :: ehart component
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Dpunch_plot.f9034 USE ener, ONLY : ehart
198 CALL v_h( rho%of_g(:,1), ehart, charge, raux2 )
H A Dvasp_xml_module.f90140 REAL(DP) :: rdum(1,1), ehart, etxc, vtxc, etotefield, charge local
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/contrib/pseudopotentials/troullier-martins/
H A Dkbconv.f1314 ehart = zero
1317 ehart = ehart+ll*(cdd(i)+cdu(i))*vod(i)*rab(i)
1320 ehart = ehart / 6
1471 etot(4) = ehart
/dports/science/nwchem-data/nwchem-7.0.2-release/contrib/pseudopotentials/troullier-martins/
H A Dkbconv.f1314 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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