Searched refs:zeff_correction (Results 1 – 10 of 10) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_subsys_methods.F | 172 REAL(KIND=dp) :: charge_molecule, zeff, zeff_correction local 236 zeff_correction=zeff_correction) 239 zeff_correction=zeff_correction) 242 zeff_correction=zeff_correction) 245 zeff_correction = 0.0_dp 247 z_molecule = z_molecule + NINT(zeff - zeff_correction)
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H A D | qs_kind_types.F | 1058 zeff=zeff, zeff_correction=zeff_correction) 1061 zeff=zeff, zeff_correction=zeff_correction) 1064 zeff=zeff, zeff_correction=zeff_correction) 1067 zeff_correction = 0.0_dp 1085 zeff=zeff, zeff_correction=zeff_correction) 1088 zeff=zeff, zeff_correction=zeff_correction) 1091 zeff=zeff, zeff_correction=zeff_correction) 1094 zeff_correction = 0.0_dp 1476 zeff_correction = 0.0_dp 1936 zeff_correction=0.0_dp) [all …]
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H A D | qs_environment.F | 513 verlet_skin, zeff_correction local 702 zeff_correction = 0.0_dp 704 zeff=qs_kind%xtb_parameter%zeff, zeff_correction=zeff_correction) 708 qs_kind%xtb_parameter%zeff = qs_kind%xtb_parameter%zeff - zeff_correction
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H A D | qs_dftb_parameters.F | 658 zeff=zeff, zeff_correction=0.0_dp)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_subsys_methods.F | 172 REAL(KIND=dp) :: charge_molecule, zeff, zeff_correction local 236 zeff_correction=zeff_correction) 239 zeff_correction=zeff_correction) 242 zeff_correction=zeff_correction) 245 zeff_correction = 0.0_dp 247 z_molecule = z_molecule + NINT(zeff - zeff_correction)
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H A D | qs_kind_types.F | 1053 zeff=zeff, zeff_correction=zeff_correction) 1056 zeff=zeff, zeff_correction=zeff_correction) 1059 zeff=zeff, zeff_correction=zeff_correction) 1062 zeff_correction = 0.0_dp 1448 zeff_correction = 0.0_dp 1933 CALL set_default_all_potential(qs_kind%all_potential, z, zeff_correction) 1948 zeff_correction=0.0_dp) 1973 zeff=qs_kind%se_parameter%zeff, zeff_correction=zeff_correction) 1974 qs_kind%se_parameter%zeff = qs_kind%se_parameter%zeff - zeff_correction 2006 zeff_correction=0.0_dp) [all …]
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H A D | qs_environment.F | 498 verlet_skin, zeff_correction local 682 zeff_correction = 0.0_dp 684 zeff=qs_kind%xtb_parameter%zeff, zeff_correction=zeff_correction) 688 qs_kind%xtb_parameter%zeff = qs_kind%xtb_parameter%zeff - zeff_correction
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H A D | qs_dftb_parameters.F | 658 zeff=zeff, zeff_correction=0.0_dp)
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/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
H A D | external_potential_types.F | 452 potential%zeff_correction = 0.0_dp 695 IF (PRESENT(zeff_correction)) zeff_correction = potential%zeff_correction 907 IF (PRESENT(zeff_correction)) zeff_correction = potential%zeff_correction 1037 IF (PRESENT(zeff_correction)) zeff_correction = potential%zeff_correction 1233 IF (PRESENT(zeff_correction)) potential%zeff_correction = zeff_correction 1537 potential%zeff_correction = zeff_correction 1928 potential%zeff_correction = zeff_correction 2451 zeff_correction=zeff_correction, & 2499 IF (PRESENT(zeff_correction)) potential%zeff_correction = zeff_correction 2667 IF (PRESENT(zeff_correction)) potential%zeff_correction = zeff_correction [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
H A D | external_potential_types.F | 702 IF (PRESENT(zeff_correction)) zeff_correction = potential%zeff_correction 914 IF (PRESENT(zeff_correction)) zeff_correction = potential%zeff_correction 1044 IF (PRESENT(zeff_correction)) zeff_correction = potential%zeff_correction 1240 IF (PRESENT(zeff_correction)) potential%zeff_correction = zeff_correction 1544 potential%zeff_correction = zeff_correction 2507 IF (PRESENT(zeff_correction)) potential%zeff_correction = zeff_correction 2675 IF (PRESENT(zeff_correction)) potential%zeff_correction = zeff_correction 2791 IF (PRESENT(zeff_correction)) potential%zeff_correction = zeff_correction 3043 pot_out%zeff_correction = pot_in%zeff_correction 3080 pot_out%zeff_correction = pot_in%zeff_correction [all …]
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