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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/
H A Dwfn1_nxt_energy_gradient.F68 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
H A Dwfn1_engrad.F114 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
H A Dwfn1_nxt2_energy_gradient.F76 double precision Enuc !< The nuclear repulsion energy
144 if (.not.geom_nuc_rep_energy(geom,Enuc))
216 Etot = Enuc + E1el + E2elC + E2elX
H A Dwfn1_nxt2_hf_fock.F72 double precision Enuc !< The nuclear repulsion energy
H A Dwfn1_engrad_ana.F273 double precision Enuc !< The nuclear repulsion energy
285 if (.not.geom_nuc_rep_energy(geom,Enuc))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/
H A Dwfn1_nxt_energy_gradient.F68 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
H A Dwfn1_engrad.F114 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
H A Dwfn1_nxt2_energy_gradient.F76 double precision Enuc !< The nuclear repulsion energy
144 if (.not.geom_nuc_rep_energy(geom,Enuc))
216 Etot = Enuc + E1el + E2elC + E2elX
H A Dwfn1_nxt2_hf_fock.F72 double precision Enuc !< The nuclear repulsion energy
H A Dwfn1_engrad_ana.F273 double precision Enuc !< The nuclear repulsion energy
285 if (.not.geom_nuc_rep_energy(geom,Enuc))
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/rt_tddft_dimer_charge/
H A Drt_tddft_dimer_charge.out1715 <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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/rt_tddft_dimer_charge/
H A Drt_tddft_dimer_charge.out1715 <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 …]
/dports/math/ambit/ambit-0.5.1/test/
H A Dtest_hf.cc87 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()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/rt_tddft_tcne_spinkick/
H A Dtcne.out1747 <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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/rt_tddft_tcne_spinkick/
H A Dtcne.out1747 <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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/scf_dft/
H A Ddft_main0d.F50 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,
H A Ddft_scf.F4 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/scf_dft/
H A Ddft_main0d.F50 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,
H A Ddft_scf.F4 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)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/scf_dft_cg/
H A Ddft_cg_solve.F52 double precision Enuc, Etold
127 LResult = geom_nuc_rep_energy(geom, Enuc)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/scf_dft_cg/
H A Ddft_cg_solve.F52 double precision Enuc, Etold
120 LResult = geom_nuc_rep_energy(geom, Enuc)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/rt_tddft/init/
H A Drt_tddft_init_common.F174 if (.not. geom_nuc_rep_energy (geom, params%Enuc))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/rt_tddft/init/
H A Drt_tddft_init_common.F174 if (.not. geom_nuc_rep_energy (geom, params%Enuc))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/so_dft/
H A Ddft_scf_so.F5 & (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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/so_dft/
H A Ddft_scf_so.F5 & (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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