Home
last modified time | relevance | path

Searched refs:alpha_core_charge (Results 1 – 25 of 26) sorted by relevance

12

/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dexternal_potential_types.F689 alpha_core_charge = potential%alpha_core_charge
892 alpha_core_charge = potential%alpha_core_charge
1038 IF (PRESENT(alpha_core_charge)) alpha_core_charge = potential%alpha_core_charge
2441 alpha_core_charge = alpha
2446 alpha_core_charge=alpha_core_charge, &
2493 potential%alpha_core_charge = alpha_core_charge
2652 potential%alpha_core_charge = alpha_core_charge
2784 IF (PRESENT(alpha_core_charge)) potential%alpha_core_charge = alpha_core_charge
2846 potential%alpha_core_charge
2912 potential%alpha_core_charge
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_core_energies.F277 alpha_core_charge=alpha(ikind), &
358 REAL(KIND=dp) :: alpha_core_charge, ecore_self, es, zeff local
378 CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff, alpha_core_charge=alpha_core_charge)
379 ecore_self = ecore_self - REAL(natom, dp)*zeff**2*SQRT(alpha_core_charge)
397 CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff, alpha_core_charge=alpha_core_charge)
398 es = zeff**2*SQRT(alpha_core_charge)/SQRT(twopi)
H A Dqs_interactions.F90 REAL(KIND=dp) :: alpha_core_charge, alpha_ppl, ccore_charge, cerf_ppl, core_charge_radius, & local
150 alpha_core_charge=alpha_core_charge, &
155 core_charge_radius = exp_radius(0, alpha_core_charge, &
165 alpha_core_charge=alpha_core_charge, &
179 core_charge_radius = exp_radius(0, alpha_core_charge, &
246 alpha_core_charge=alpha_core_charge, &
248 core_charge_radius = exp_radius(0, alpha_core_charge, &
H A Dqs_kind_types.F425 alpha_core_charge, ccore_charge, core_charge, core_charge_radius, & argument
451 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: alpha_core_charge, ccore_charge, & local
555 IF (PRESENT(alpha_core_charge)) THEN
558 alpha_core_charge=alpha_core_charge)
561 alpha_core_charge=alpha_core_charge)
564 alpha_core_charge=alpha_core_charge)
566 alpha_core_charge = 1.0_dp
2267 … CALL set_potential(qs_kind%sgp_potential, alpha_core_charge=alpha, ccore_charge=ccore, &
2320 … CALL set_potential(qs_kind%sgp_potential, alpha_core_charge=alpha, ccore_charge=ccore, &
H A Dqs_integrate_potential_single.F489 REAL(KIND=dp) :: alpha_core_charge, ccore_charge, & local
553 alpha_core_charge=alpha_core_charge, &
566 IF (alpha_core_charge == 0.0_dp .OR. pab(1, 1) == 0.0_dp) CYCLE
600 CALL integrate_pgf_product_rspace(0, alpha_core_charge, 0, &
H A Dcore_ae.F272 alpha_core_charge=alpha_c, zeff=zeta_c, &
276 alpha_core_charge=alpha_c, zeff=zeta_c, &
H A Dqs_linres_epr_nablavks.F331 alpha_core_charge=alpha_core)
802 alpha_core_charge=alpha, &
H A Datom_kind_orbitals.F878 alpha = SQRT(all_potential%alpha_core_charge)
1190 alpha_core_charge=ac, &
1303 alpha_core_charge=ac)
H A Dqs_rho0_methods.F446 alpha_core_charge=alpha_core)
H A Dpw_env_methods.F824 alpha_core_charge=alpha, ccore_charge=core_charge)
H A Dqs_environment.F685 CALL get_potential(qs_kind%all_potential, alpha_core_charge=alpha)
H A Dqs_neighbor_lists.F522 alpha_core_charge=calpha(ikind), &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_core_energies.F277 alpha_core_charge=alpha(ikind), &
358 REAL(KIND=dp) :: alpha_core_charge, ecore_self, es, zeff local
378 CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff, alpha_core_charge=alpha_core_charge)
379 ecore_self = ecore_self - REAL(natom, dp)*zeff**2*SQRT(alpha_core_charge)
397 CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff, alpha_core_charge=alpha_core_charge)
398 es = zeff**2*SQRT(alpha_core_charge)/SQRT(twopi)
H A Dqs_interactions.F87 REAL(KIND=dp) :: alpha_core_charge, alpha_ppl, ccore_charge, cerf_ppl, core_charge_radius, & local
145 alpha_core_charge=alpha_core_charge, &
150 core_charge_radius = exp_radius(0, alpha_core_charge, &
160 alpha_core_charge=alpha_core_charge, &
174 core_charge_radius = exp_radius(0, alpha_core_charge, &
245 alpha_core_charge=alpha_core_charge, &
247 core_charge_radius = exp_radius(0, alpha_core_charge, &
H A Dqs_integrate_potential_single.F502 REAL(KIND=dp) :: alpha_core_charge, ccore_charge, & local
566 alpha_core_charge=alpha_core_charge, &
572 IF (alpha_core_charge == 0.0_dp .OR. pab(1, 1) == 0.0_dp) CYCLE
608 zetp=alpha_core_charge, eps=eps_rho_rspace, &
612 CALL integrate_pgf_product(0, alpha_core_charge, 0, &
H A Dqs_kind_types.F427 alpha_core_charge, ccore_charge, core_charge, core_charge_radius, & argument
453 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: alpha_core_charge, ccore_charge, & local
557 IF (PRESENT(alpha_core_charge)) THEN
560 alpha_core_charge=alpha_core_charge)
563 alpha_core_charge=alpha_core_charge)
566 alpha_core_charge=alpha_core_charge)
568 alpha_core_charge = 1.0_dp
2254 … CALL set_potential(qs_kind%sgp_potential, alpha_core_charge=alpha, ccore_charge=ccore, &
2307 … CALL set_potential(qs_kind%sgp_potential, alpha_core_charge=alpha, ccore_charge=ccore, &
H A Dcore_ae.F318 alpha_core_charge=alpha_c, zeff=zeta_c, &
322 alpha_core_charge=alpha_c, zeff=zeta_c, &
H A Dqs_linres_epr_nablavks.F339 alpha_core_charge=alpha_core)
810 alpha_core_charge=alpha, &
H A Datom_kind_orbitals.F878 alpha = SQRT(all_potential%alpha_core_charge)
1190 alpha_core_charge=ac, &
1303 alpha_core_charge=ac)
H A Dqs_rho0_methods.F434 alpha_core_charge=alpha_core)
H A Dpw_env_methods.F812 alpha_core_charge=alpha, ccore_charge=core_charge)
H A Dqs_environment.F705 CALL get_potential(qs_kind%all_potential, alpha_core_charge=alpha)
H A Dqs_neighbor_lists.F521 alpha_core_charge=calpha(ikind), &
H A Dqs_collocate_density.F908 alpha_core_charge=alpha, ccore_charge=pab(1, 1))
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dexternal_potential_types.F696 alpha_core_charge = potential%alpha_core_charge
899 alpha_core_charge = potential%alpha_core_charge
1045 IF (PRESENT(alpha_core_charge)) alpha_core_charge = potential%alpha_core_charge
2449 alpha_core_charge = alpha
2454 alpha_core_charge=alpha_core_charge, &
2501 potential%alpha_core_charge = alpha_core_charge
2660 potential%alpha_core_charge = alpha_core_charge
2792 IF (PRESENT(alpha_core_charge)) potential%alpha_core_charge = alpha_core_charge
3039 pot_out%alpha_core_charge = pot_in%alpha_core_charge
3072 pot_out%alpha_core_charge = pot_in%alpha_core_charge
[all …]

12