| /dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/inputs/ |
| H A D | energy.py | 15 def local_energy_mol(hcore, chol, enuc, psi, nelec): argument
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| /dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/hamiltonian/ |
| H A D | converter.py | 326 def write_fcidump(filename, hcore, chol, enuc, nmo, nelec, tol=1e-8, argument
570 def write_fcidump_kpoint(filename, hcore, chol, enuc, nmo_tot, nelec, argument
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| H A D | io.py | 79 def write_qmcpack_dense(hcore, chol, nelec, nmo, enuc=0.0, argument
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | semi_empirical_integrals.F | 399 SUBROUTINE corecore(sepi, sepj, rij, enuc, itype, anag, se_int_control, se_taper) argument
402 REAL(dp), INTENT(OUT) :: enuc local
440 SUBROUTINE corecore_el(sepi, sepj, rij, enuc, itype, anag, se_int_control, se_taper) argument
443 REAL(dp), INTENT(OUT) :: enuc local
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| H A D | se_core_core.F | 91 REAL(KIND=dp) :: delta, dr1, dr3inv(3), enuc, enucij, & local
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| H A D | semi_empirical_int_num.F | 508 SUBROUTINE corecore_num(sepi, sepj, rijv, enuc, itype, se_int_control, se_taper) argument
511 REAL(dp), INTENT(OUT) :: enuc local
684 SUBROUTINE corecore_el_num(sepi, sepj, rijv, enuc, itype, se_int_control, se_taper) argument
687 REAL(dp), INTENT(OUT) :: enuc local
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| H A D | semi_empirical_int_ana.F | 347 RECURSIVE SUBROUTINE corecore_ana(sepi, sepj, rijv, itype, enuc, denuc, se_int_control, se_taper) argument
351 REAL(dp), INTENT(OUT), OPTIONAL :: enuc local
657 RECURSIVE SUBROUTINE corecore_el_ana(sepi, sepj, rijv, itype, enuc, denuc, & argument
662 REAL(dp), INTENT(OUT), OPTIONAL :: enuc local
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| H A D | qmmm_se_energy.F | 299 REAL(KIND=dp) :: enuc, rt1, rt2, rt3, sph_chrg_factor local
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| H A D | semi_empirical_int_debug.F | 507 SUBROUTINE check_dcorecore_ana(sepi, sepj, rijv, itype, se_int_control, se_taper, enuc, denuc) argument
520 REAL(dp), INTENT(IN), OPTIONAL :: enuc local
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| H A D | se_fock_matrix_coulomb.F | 501 energy_local, enuc, fac, tmp local
866 REAL(KIND=dp) :: delta, dr1, ecore2, enuc, enuclear, & local
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| H A D | semi_empirical_int_gks.F | 487 SUBROUTINE corecore_gks(sepi, sepj, rijv, enuc, denuc, se_int_control) argument
490 REAL(dp), INTENT(OUT), OPTIONAL :: enuc local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | semi_empirical_integrals.F | 399 SUBROUTINE corecore(sepi, sepj, rij, enuc, itype, anag, se_int_control, se_taper) argument
402 REAL(dp), INTENT(OUT) :: enuc local
440 SUBROUTINE corecore_el(sepi, sepj, rij, enuc, itype, anag, se_int_control, se_taper) argument
443 REAL(dp), INTENT(OUT) :: enuc local
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| H A D | se_core_core.F | 91 REAL(KIND=dp) :: delta, dr1, dr3inv(3), enuc, enucij, & local
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| H A D | semi_empirical_int_num.F | 508 SUBROUTINE corecore_num(sepi, sepj, rijv, enuc, itype, se_int_control, se_taper) argument
511 REAL(dp), INTENT(OUT) :: enuc local
684 SUBROUTINE corecore_el_num(sepi, sepj, rijv, enuc, itype, se_int_control, se_taper) argument
687 REAL(dp), INTENT(OUT) :: enuc local
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| H A D | semi_empirical_int_ana.F | 347 RECURSIVE SUBROUTINE corecore_ana(sepi, sepj, rijv, itype, enuc, denuc, se_int_control, se_taper) argument
351 REAL(dp), INTENT(OUT), OPTIONAL :: enuc local
657 RECURSIVE SUBROUTINE corecore_el_ana(sepi, sepj, rijv, itype, enuc, denuc, & argument
662 REAL(dp), INTENT(OUT), OPTIONAL :: enuc local
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| H A D | qmmm_se_energy.F | 299 REAL(KIND=dp) :: enuc, rt1, rt2, rt3, sph_chrg_factor local
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| H A D | semi_empirical_int_debug.F | 507 SUBROUTINE check_dcorecore_ana(sepi, sepj, rijv, itype, se_int_control, se_taper, enuc, denuc) argument
520 REAL(dp), INTENT(IN), OPTIONAL :: enuc local
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| H A D | se_fock_matrix_coulomb.F | 501 energy_local, enuc, fac, tmp local
866 REAL(KIND=dp) :: delta, dr1, ecore2, enuc, enuclear, & local
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| H A D | semi_empirical_int_gks.F | 487 SUBROUTINE corecore_gks(sepi, sepj, rijv, enuc, denuc, se_int_control) argument
490 REAL(dp), INTENT(OUT), OPTIONAL :: enuc local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/so_dft/ |
| H A D | dft_scf_utils_so.F | 239 subroutine print_energies(etnew,enuc,ecore,ecoul,exc, argument
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/so_dft/ |
| H A D | dft_scf_utils_so.F | 237 subroutine print_energies(etnew,enuc,ecore,ecoul,exc, argument
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/scf_dft/ |
| H A D | dft_canorg.F | 253 subroutine dft_convpam(oprint,iter,etnew,etold,enuc) argument
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/scf_dft/ |
| H A D | dft_canorg.F | 253 subroutine dft_convpam(oprint,iter,etnew,etold,enuc) argument
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| /dports/science/libint2/libint-2.7.1/tests/hartree-fock/ |
| H A D | hartree-fock.cc | 94 auto enuc = 0.0; in main() local
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| /dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Wavefunctions/ |
| H A D | WavefunctionFactory.cpp | 1104 ValueType enuc = ham.getNuclearCoulombEnergy(); in computeVariationalEnergyPHMSD() local
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