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Searched refs:zeff_correction (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_subsys_methods.F172 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)
H A Dqs_kind_types.F1058 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)
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H A Dqs_environment.F513 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
H A Dqs_dftb_parameters.F658 zeff=zeff, zeff_correction=0.0_dp)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_subsys_methods.F172 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)
H A Dqs_kind_types.F1053 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)
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H A Dqs_environment.F498 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
H A Dqs_dftb_parameters.F658 zeff=zeff, zeff_correction=0.0_dp)
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dexternal_potential_types.F452 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
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dexternal_potential_types.F702 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
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