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Searched refs:energy_hartree_1c (Results 1 – 6 of 6) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dhartree_local_methods.F211 … 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
H A Dqs_kpp1_env_methods.F157 REAL(KIND=dp) :: energy_hartree, energy_hartree_1c, fac local
460 CALL Vh_1c_gg_integrals(qs_env, energy_hartree_1c, &
H A Dqs_linres_methods.F868 energy_hartree_1c, exc, fac local
903 energy_hartree_1c = 0.0_dp
1308 CALL Vh_1c_gg_integrals(qs_env, energy_hartree_1c, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dhartree_local_methods.F210 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
H A Dqs_kpp1_env_methods.F156 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)
H A Dqs_linres_methods.F856 … 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, &