/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
H A D | external_potential_types.F | 689 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_core_energies.F | 277 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)
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H A D | qs_interactions.F | 90 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, &
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H A D | qs_kind_types.F | 425 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, &
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H A D | qs_integrate_potential_single.F | 489 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, &
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H A D | core_ae.F | 272 alpha_core_charge=alpha_c, zeff=zeta_c, & 276 alpha_core_charge=alpha_c, zeff=zeta_c, &
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H A D | qs_linres_epr_nablavks.F | 331 alpha_core_charge=alpha_core) 802 alpha_core_charge=alpha, &
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H A D | atom_kind_orbitals.F | 878 alpha = SQRT(all_potential%alpha_core_charge) 1190 alpha_core_charge=ac, & 1303 alpha_core_charge=ac)
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H A D | qs_rho0_methods.F | 446 alpha_core_charge=alpha_core)
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H A D | pw_env_methods.F | 824 alpha_core_charge=alpha, ccore_charge=core_charge)
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H A D | qs_environment.F | 685 CALL get_potential(qs_kind%all_potential, alpha_core_charge=alpha)
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H A D | qs_neighbor_lists.F | 522 alpha_core_charge=calpha(ikind), &
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_core_energies.F | 277 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)
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H A D | qs_interactions.F | 87 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, &
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H A D | qs_integrate_potential_single.F | 502 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, &
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H A D | qs_kind_types.F | 427 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, &
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H A D | core_ae.F | 318 alpha_core_charge=alpha_c, zeff=zeta_c, & 322 alpha_core_charge=alpha_c, zeff=zeta_c, &
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H A D | qs_linres_epr_nablavks.F | 339 alpha_core_charge=alpha_core) 810 alpha_core_charge=alpha, &
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H A D | atom_kind_orbitals.F | 878 alpha = SQRT(all_potential%alpha_core_charge) 1190 alpha_core_charge=ac, & 1303 alpha_core_charge=ac)
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H A D | qs_rho0_methods.F | 434 alpha_core_charge=alpha_core)
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H A D | pw_env_methods.F | 812 alpha_core_charge=alpha, ccore_charge=core_charge)
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H A D | qs_environment.F | 705 CALL get_potential(qs_kind%all_potential, alpha_core_charge=alpha)
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H A D | qs_neighbor_lists.F | 521 alpha_core_charge=calpha(ikind), &
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H A D | qs_collocate_density.F | 908 alpha_core_charge=alpha, ccore_charge=pab(1, 1))
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
H A D | external_potential_types.F | 696 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 …]
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