/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/ |
H A D | wfn1_nxt_energy_gradient.F | 68 double precision Enuc !< The nuclear repulsion energy local 110 if (.not.geom_nuc_rep_energy(geom,Enuc)) 199 Etot = Enuc + E1el + E2elC + E2elX + ELo + ELn 201 write(*,*)'Enuc = ',Enuc
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H A D | wfn1_engrad.F | 114 double precision Enuc 174 if (.not.geom_nuc_rep_energy(geom,Enuc)) 350 En = Enuc+E1el+E2elc+E2elx+ES2err 351 En = Enuc+E1el+E2elc+E2elx+Exc
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H A D | wfn1_nxt2_energy_gradient.F | 76 double precision Enuc !< The nuclear repulsion energy 144 if (.not.geom_nuc_rep_energy(geom,Enuc)) 216 Etot = Enuc + E1el + E2elC + E2elX
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H A D | wfn1_nxt2_hf_fock.F | 72 double precision Enuc !< The nuclear repulsion energy
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H A D | wfn1_engrad_ana.F | 273 double precision Enuc !< The nuclear repulsion energy 285 if (.not.geom_nuc_rep_energy(geom,Enuc))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/ |
H A D | wfn1_nxt_energy_gradient.F | 68 double precision Enuc !< The nuclear repulsion energy 110 if (.not.geom_nuc_rep_energy(geom,Enuc)) 199 Etot = Enuc + E1el + E2elC + E2elX + ELo + ELn 201 write(*,*)'Enuc = ',Enuc
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H A D | wfn1_engrad.F | 114 double precision Enuc 174 if (.not.geom_nuc_rep_energy(geom,Enuc)) 350 En = Enuc+E1el+E2elc+E2elx+ES2err 351 En = Enuc+E1el+E2elc+E2elx+Exc
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H A D | wfn1_nxt2_energy_gradient.F | 76 double precision Enuc !< The nuclear repulsion energy 144 if (.not.geom_nuc_rep_energy(geom,Enuc)) 216 Etot = Enuc + E1el + E2elC + E2elX
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H A D | wfn1_nxt2_hf_fock.F | 72 double precision Enuc !< The nuclear repulsion energy
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H A D | wfn1_engrad_ana.F | 273 double precision Enuc !< The nuclear repulsion energy 285 if (.not.geom_nuc_rep_energy(geom,Enuc))
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/rt_tddft_dimer_charge/ |
H A D | rt_tddft_dimer_charge.out | 1715 <rt_tddft>: 0.00000 2.416415160479E+000 # Enuc 1740 <rt_tddft>: 0.20000 2.416415160479E+000 # Enuc 1765 <rt_tddft>: 0.40000 2.416415160479E+000 # Enuc 1790 <rt_tddft>: 0.60000 2.416415160479E+000 # Enuc 1815 <rt_tddft>: 0.80000 2.416415160479E+000 # Enuc 1840 <rt_tddft>: 1.00000 2.416415160479E+000 # Enuc 1865 <rt_tddft>: 1.20000 2.416415160479E+000 # Enuc 1890 <rt_tddft>: 1.40000 2.416415160479E+000 # Enuc 1915 <rt_tddft>: 1.60000 2.416415160479E+000 # Enuc 1940 <rt_tddft>: 1.80000 2.416415160479E+000 # Enuc [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/rt_tddft_dimer_charge/ |
H A D | rt_tddft_dimer_charge.out | 1715 <rt_tddft>: 0.00000 2.416415160479E+000 # Enuc 1740 <rt_tddft>: 0.20000 2.416415160479E+000 # Enuc 1765 <rt_tddft>: 0.40000 2.416415160479E+000 # Enuc 1790 <rt_tddft>: 0.60000 2.416415160479E+000 # Enuc 1815 <rt_tddft>: 0.80000 2.416415160479E+000 # Enuc 1840 <rt_tddft>: 1.00000 2.416415160479E+000 # Enuc 1865 <rt_tddft>: 1.20000 2.416415160479E+000 # Enuc 1890 <rt_tddft>: 1.40000 2.416415160479E+000 # Enuc 1915 <rt_tddft>: 1.60000 2.416415160479E+000 # Enuc 1940 <rt_tddft>: 1.80000 2.416415160479E+000 # Enuc [all …]
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/dports/math/ambit/ambit-0.5.1/test/ |
H A D | test_hf.cc | 87 double Enuc = 0.0, Eref = 0.0; in hf() local 99 file32.read("::Nuclear rep. energy", &Enuc, 1); in hf() 156 print(" @RHF iter %5d: %20.14lf\n", iter++, Enuc + Eelec); in hf()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/rt_tddft_tcne_spinkick/ |
H A D | tcne.out | 1747 <rt_tddft>: 0.00000 3.721695025761E+002 # Enuc 1767 <rt_tddft>: 0.20000 3.721695025761E+002 # Enuc 1787 <rt_tddft>: 0.40000 3.721695025761E+002 # Enuc 1805 <rt_tddft>: 0.60000 3.721695025761E+002 # Enuc 1823 <rt_tddft>: 0.80000 3.721695025761E+002 # Enuc 1841 <rt_tddft>: 1.00000 3.721695025761E+002 # Enuc 1859 <rt_tddft>: 1.20000 3.721695025761E+002 # Enuc 1877 <rt_tddft>: 1.40000 3.721695025761E+002 # Enuc 1895 <rt_tddft>: 1.60000 3.721695025761E+002 # Enuc 1913 <rt_tddft>: 1.80000 3.721695025761E+002 # Enuc [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/rt_tddft_tcne_spinkick/ |
H A D | tcne.out | 1747 <rt_tddft>: 0.00000 3.721695025761E+002 # Enuc 1767 <rt_tddft>: 0.20000 3.721695025761E+002 # Enuc 1787 <rt_tddft>: 0.40000 3.721695025761E+002 # Enuc 1805 <rt_tddft>: 0.60000 3.721695025761E+002 # Enuc 1823 <rt_tddft>: 0.80000 3.721695025761E+002 # Enuc 1841 <rt_tddft>: 1.00000 3.721695025761E+002 # Enuc 1859 <rt_tddft>: 1.20000 3.721695025761E+002 # Enuc 1877 <rt_tddft>: 1.40000 3.721695025761E+002 # Enuc 1895 <rt_tddft>: 1.60000 3.721695025761E+002 # Enuc 1913 <rt_tddft>: 1.80000 3.721695025761E+002 # Enuc [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/scf_dft/ |
H A D | dft_main0d.F | 50 double precision Enuc, Etold 163 LResult = geom_nuc_rep_energy(geom, Enuc) 644 dft_main0d = dft_scf(rtdb, Etold, Enuc, iVcoul_opt, 666 dft_main0d = dft_scf_so(rtdb, Etold, Enuc, iVcoul_opt,
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H A D | dft_scf.F | 4 logical function dft_scf(rtdb, Etold, Enuc, iVcoul_opt, iVxc_opt, 15 double precision Etold, Enuc 1666 & iter, Etnew+Enuc, 1671 & iter, Etnew+Enuc, 2228 if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, (Etnew+Enuc))) 2376 call ecce_print1 ('total energy', mt_dbl, (Etold+Enuc), 1) 2377 call ecce_print1 ('nuclear repulsion energy', mt_dbl, Enuc, 1)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/scf_dft/ |
H A D | dft_main0d.F | 50 double precision Enuc, Etold 159 LResult = geom_nuc_rep_energy(geom, Enuc) 640 dft_main0d = dft_scf(rtdb, Etold, Enuc, iVcoul_opt, 662 dft_main0d = dft_scf_so(rtdb, Etold, Enuc, iVcoul_opt,
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H A D | dft_scf.F | 4 logical function dft_scf(rtdb, Etold, Enuc, iVcoul_opt, iVxc_opt, 15 double precision Etold, Enuc 1666 & iter, Etnew+Enuc, 1671 & iter, Etnew+Enuc, 2228 if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, (Etnew+Enuc))) 2376 call ecce_print1 ('total energy', mt_dbl, (Etold+Enuc), 1) 2377 call ecce_print1 ('nuclear repulsion energy', mt_dbl, Enuc, 1)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/scf_dft_cg/ |
H A D | dft_cg_solve.F | 52 double precision Enuc, Etold 127 LResult = geom_nuc_rep_energy(geom, Enuc)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/scf_dft_cg/ |
H A D | dft_cg_solve.F | 52 double precision Enuc, Etold 120 LResult = geom_nuc_rep_energy(geom, Enuc)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/rt_tddft/init/ |
H A D | rt_tddft_init_common.F | 174 if (.not. geom_nuc_rep_energy (geom, params%Enuc))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/rt_tddft/init/ |
H A D | rt_tddft_init_common.F | 174 if (.not. geom_nuc_rep_energy (geom, params%Enuc))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/so_dft/ |
H A D | dft_scf_so.F | 5 & (rtdb, Etold, Enuc, iVcoul_opt, iVxc_opt, 32 double precision Etold, Enuc, trace 1865 & iter, Etnew+Enuc, 1870 & iter, Etnew+Enuc, 2431 if (.not. rtdb_put(rtdb, 'sodft:energy',MT_DBL,1,(Etnew+Enuc))) 2546 call ecce_print1 ('total energy', mt_dbl, (Etold+Enuc), 1) 2547 call ecce_print1 ('nuclear repulsion energy', mt_dbl, Enuc, 1)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/so_dft/ |
H A D | dft_scf_so.F | 5 & (rtdb, Etold, Enuc, iVcoul_opt, iVxc_opt, 32 double precision Etold, Enuc, trace 1865 & iter, Etnew+Enuc, 1870 & iter, Etnew+Enuc, 2431 if (.not. rtdb_put(rtdb, 'sodft:energy',MT_DBL,1,(Etnew+Enuc))) 2546 call ecce_print1 ('total energy', mt_dbl, (Etold+Enuc), 1) 2547 call ecce_print1 ('nuclear repulsion energy', mt_dbl, Enuc, 1)
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