Searched refs:energy_hartree_1c (Results 1 – 6 of 6) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | hartree_local_methods.F | 211 … SUBROUTINE Vh_1c_gg_integrals(qs_env, energy_hartree_1c, ecoul_1c, local_rho_set, para_env, tddft) argument 214 REAL(kind=dp), INTENT(out) :: energy_hartree_1c local 305 energy_hartree_1c = 0.0_dp 403 CALL Vh_1c_atom_energy(energy_hartree_1c, ecoul_1c, rho_atom, rrad_0, & 430 CALL mp_sum(energy_hartree_1c, para_env%group) 521 SUBROUTINE Vh_1c_atom_energy(energy_hartree_1c, ecoul_1c, rho_atom, rrad_0, & argument 525 REAL(dp), INTENT(INOUT) :: energy_hartree_1c local 576 energy_hartree_1c = energy_hartree_1c + ecoul_1_z - ecoul_1_0 577 energy_hartree_1c = energy_hartree_1c + ecoul_1_h - ecoul_1_s
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H A D | qs_kpp1_env_methods.F | 157 REAL(KIND=dp) :: energy_hartree, energy_hartree_1c, fac local 460 CALL Vh_1c_gg_integrals(qs_env, energy_hartree_1c, &
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H A D | qs_linres_methods.F | 868 energy_hartree_1c, exc, fac local 903 energy_hartree_1c = 0.0_dp 1308 CALL Vh_1c_gg_integrals(qs_env, energy_hartree_1c, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | hartree_local_methods.F | 210 SUBROUTINE Vh_1c_gg_integrals(qs_env, energy_hartree_1c, tddft, do_triplet, p_env) argument 213 REAL(kind=dp), INTENT(out) :: energy_hartree_1c local 317 energy_hartree_1c = 0.0_dp 415 CALL Vh_1c_atom_energy(energy_hartree_1c, ecoul_1c, rho_atom, rrad_0, & 442 CALL mp_sum(energy_hartree_1c, para_env%group) 533 SUBROUTINE Vh_1c_atom_energy(energy_hartree_1c, ecoul_1c, rho_atom, rrad_0, & argument 537 REAL(dp), INTENT(INOUT) :: energy_hartree_1c local 588 energy_hartree_1c = energy_hartree_1c + ecoul_1_z - ecoul_1_0 589 energy_hartree_1c = energy_hartree_1c + ecoul_1_h - ecoul_1_s
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H A D | qs_kpp1_env_methods.F | 156 REAL(KIND=dp) :: energy_hartree, energy_hartree_1c, fac local 459 CALL Vh_1c_gg_integrals(qs_env, energy_hartree_1c, .TRUE., p_env=p_env)
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H A D | qs_linres_methods.F | 856 … REAL(KIND=dp) :: energy_hartree, energy_hartree_1c, exc, & local 892 energy_hartree_1c = 0.0_dp 1293 … CALL Vh_1c_gg_integrals(qs_env, energy_hartree_1c, tddft=.TRUE., do_triplet=lr_triplet, &
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