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(git:26ffdda)
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(git:26ffdda)
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Public Member Functions | |
| subroutine | get_all_potential (potential, name, alpha_core_charge, ccore_charge, core_charge_radius, z, zeff, zeff_correction, elec_conf) |
| Get attributes of an all-electron potential data set. | |
| elemental subroutine | get_fist_potential (potential, name, apol, cpol, mm_radius, qeff, qmmm_corr_radius, qmmm_radius) |
| Get attributes of an effective point charge and inducible dipole potential. | |
| subroutine | get_local_potential (potential, name, ngau, npol, alpha, cval, radius) |
| Get attributes of an atomic local potential data set. | |
| subroutine | get_gth_potential (potential, name, aliases, alpha_core_charge, alpha_ppl, ccore_charge, cerf_ppl, core_charge_radius, ppl_radius, ppnl_radius, lppnl, lprj_ppnl_max, nexp_ppl, nppnl, nprj_ppnl_max, z, zeff, zeff_correction, ppl_present, ppnl_present, soc_present, alpha_ppnl, cexp_ppl, elec_conf, nprj_ppnl, cprj, cprj_ppnl, vprj_ppnl, wprj_ppnl, hprj_ppnl, kprj_ppnl, lpot_present, nexp_lpot, alpha_lpot, nct_lpot, cval_lpot, lsd_present, nexp_lsd, alpha_lsd, nct_lsd, cval_lsd, nlcc_present, nexp_nlcc, alpha_nlcc, nct_nlcc, cval_nlcc, monovalent) |
| Get attributes of a GTH potential data set. | |
| subroutine | get_sgp_potential (potential, name, description, aliases, elec_conf, z, zeff, zeff_correction, alpha_core_charge, ccore_charge, core_charge_radius, ppl_radius, ppnl_radius, ppl_present, ppnl_present, ppsl_present, ecp_local, n_local, a_local, c_local, nloc, nrloc, aloc, bloc, ecp_semi_local, sl_lmax, npot, nrpot, apot, bpot, n_nonlocal, nppnl, lmax, is_nonlocal, a_nonlocal, h_nonlocal, c_nonlocal, cprj_ppnl, vprj_ppnl, has_nlcc, n_nlcc, a_nlcc, c_nlcc) |
| ... | |
Definition at line 278 of file external_potential_types.F.
| subroutine external_potential_types::get_potential::get_all_potential | ( | type(all_potential_type), intent(in) | potential, |
| character(len=default_string_length), intent(out), optional | name, | ||
| real(kind=dp), intent(out), optional | alpha_core_charge, | ||
| real(kind=dp), intent(out), optional | ccore_charge, | ||
| real(kind=dp), intent(out), optional | core_charge_radius, | ||
| integer, intent(out), optional | z, | ||
| real(kind=dp), intent(out), optional | zeff, | ||
| real(kind=dp), intent(out), optional | zeff_correction, | ||
| integer, dimension(:), optional, pointer | elec_conf ) |
Get attributes of an all-electron potential data set.
| potential | ... |
| name | ... |
| alpha_core_charge | ... |
| ccore_charge | ... |
| core_charge_radius | ... |
| z | ... |
| zeff | ... |
| zeff_correction | ... |
| elec_conf | ... |
Definition at line 605 of file external_potential_types.F.
| elemental subroutine external_potential_types::get_potential::get_fist_potential | ( | type(fist_potential_type), intent(in) | potential, |
| character(len=default_string_length), intent(out), optional | name, | ||
| real(kind=dp), intent(out), optional | apol, | ||
| real(kind=dp), intent(out), optional | cpol, | ||
| real(kind=dp), intent(out), optional | mm_radius, | ||
| real(kind=dp), intent(out), optional | qeff, | ||
| real(kind=dp), intent(out), optional | qmmm_corr_radius, | ||
| real(kind=dp), intent(out), optional | qmmm_radius ) |
Get attributes of an effective point charge and inducible dipole potential.
| potential | ... |
| name | ... |
| apol | ... |
| cpol | ... |
| mm_radius | ... |
| qeff | ... |
| qmmm_corr_radius | ... |
| qmmm_radius | ... |
Definition at line 646 of file external_potential_types.F.
| subroutine external_potential_types::get_potential::get_local_potential | ( | type(local_potential_type), intent(in) | potential, |
| character(len=default_string_length), intent(out), optional | name, | ||
| integer, intent(out), optional | ngau, | ||
| integer, intent(out), optional | npol, | ||
| real(kind=dp), dimension(:), optional, pointer | alpha, | ||
| real(kind=dp), dimension(:, :), optional, pointer | cval, | ||
| real(kind=dp), intent(out), optional | radius ) |
Get attributes of an atomic local potential data set.
| potential | ... |
| name | ... |
| ngau | ... |
| npol | ... |
| alpha | ... |
| cval | ... |
| radius | ... |
Definition at line 677 of file external_potential_types.F.
| subroutine external_potential_types::get_potential::get_gth_potential | ( | type(gth_potential_type), intent(in) | potential, |
| character(len=default_string_length), intent(out), optional | name, | ||
| character(len=default_string_length), intent(out), optional | aliases, | ||
| real(kind=dp), intent(out), optional | alpha_core_charge, | ||
| real(kind=dp), intent(out), optional | alpha_ppl, | ||
| real(kind=dp), intent(out), optional | ccore_charge, | ||
| real(kind=dp), intent(out), optional | cerf_ppl, | ||
| real(kind=dp), intent(out), optional | core_charge_radius, | ||
| real(kind=dp), intent(out), optional | ppl_radius, | ||
| real(kind=dp), intent(out), optional | ppnl_radius, | ||
| integer, intent(out), optional | lppnl, | ||
| integer, intent(out), optional | lprj_ppnl_max, | ||
| integer, intent(out), optional | nexp_ppl, | ||
| integer, intent(out), optional | nppnl, | ||
| integer, intent(out), optional | nprj_ppnl_max, | ||
| integer, intent(out), optional | z, | ||
| real(kind=dp), intent(out), optional | zeff, | ||
| real(kind=dp), intent(out), optional | zeff_correction, | ||
| logical, intent(out), optional | ppl_present, | ||
| logical, intent(out), optional | ppnl_present, | ||
| logical, intent(out), optional | soc_present, | ||
| real(kind=dp), dimension(:), optional, pointer | alpha_ppnl, | ||
| real(kind=dp), dimension(:), optional, pointer | cexp_ppl, | ||
| integer, dimension(:), optional, pointer | elec_conf, | ||
| integer, dimension(:), optional, pointer | nprj_ppnl, | ||
| real(kind=dp), dimension(:, :), optional, pointer | cprj, | ||
| real(kind=dp), dimension(:, :), optional, pointer | cprj_ppnl, | ||
| real(kind=dp), dimension(:, :), optional, pointer | vprj_ppnl, | ||
| real(kind=dp), dimension(:, :), optional, pointer | wprj_ppnl, | ||
| real(kind=dp), dimension(:, :, :), optional, pointer | hprj_ppnl, | ||
| real(kind=dp), dimension(:, :, :), optional, pointer | kprj_ppnl, | ||
| logical, intent(out), optional | lpot_present, | ||
| integer, intent(out), optional | nexp_lpot, | ||
| real(kind=dp), dimension(:), optional, pointer | alpha_lpot, | ||
| integer, dimension(:), optional, pointer | nct_lpot, | ||
| real(kind=dp), dimension(:, :), optional, pointer | cval_lpot, | ||
| logical, intent(out), optional | lsd_present, | ||
| integer, intent(out), optional | nexp_lsd, | ||
| real(kind=dp), dimension(:), optional, pointer | alpha_lsd, | ||
| integer, dimension(:), optional, pointer | nct_lsd, | ||
| real(kind=dp), dimension(:, :), optional, pointer | cval_lsd, | ||
| logical, intent(out), optional | nlcc_present, | ||
| integer, intent(out), optional | nexp_nlcc, | ||
| real(kind=dp), dimension(:), optional, pointer | alpha_nlcc, | ||
| integer, dimension(:), optional, pointer | nct_nlcc, | ||
| real(kind=dp), dimension(:, :), optional, pointer | cval_nlcc, | ||
| logical, intent(out), optional | monovalent ) |
Get attributes of a GTH potential data set.
| potential | ... |
| name | ... |
| aliases | ... |
| alpha_core_charge | ... |
| alpha_ppl | ... |
| ccore_charge | ... |
| cerf_ppl | ... |
| core_charge_radius | ... |
| ppl_radius | ... |
| ppnl_radius | ... |
| lppnl | ... |
| lprj_ppnl_max | ... |
| nexp_ppl | ... |
| nppnl | ... |
| nprj_ppnl_max | ... |
| z | ... |
| zeff | ... |
| zeff_correction | ... |
| ppl_present | ... |
| ppnl_present | ... |
| soc_present | ... |
| alpha_ppnl | ... |
| cexp_ppl | ... |
| elec_conf | ... |
| nprj_ppnl | ... |
| cprj | ... |
| cprj_ppnl | ... |
| vprj_ppnl | ... |
| wprj_ppnl | ... |
| hprj_ppnl | ... |
| kprj_ppnl | ... |
| lpot_present | ... |
| nexp_lpot | ... |
| alpha_lpot | ... |
| nct_lpot | ... |
| cval_lpot | ... |
| lsd_present | ... |
| nexp_lsd | ... |
| alpha_lsd | ... |
| nct_lsd | ... |
| cval_lsd | ... |
| nlcc_present | ... |
| nexp_nlcc | ... |
| alpha_nlcc | ... |
| nct_nlcc | ... |
| cval_nlcc | ... |
| monovalent | ... |
Definition at line 748 of file external_potential_types.F.
| subroutine external_potential_types::get_potential::get_sgp_potential | ( | type(sgp_potential_type), intent(in) | potential, |
| character(len=default_string_length), intent(out), optional | name, | ||
| character(len=default_string_length), dimension(4), intent(out), optional | description, | ||
| character(len=default_string_length), intent(out), optional | aliases, | ||
| integer, dimension(:), optional, pointer | elec_conf, | ||
| integer, intent(out), optional | z, | ||
| real(kind=dp), intent(out), optional | zeff, | ||
| real(kind=dp), intent(out), optional | zeff_correction, | ||
| real(kind=dp), intent(out), optional | alpha_core_charge, | ||
| real(kind=dp), intent(out), optional | ccore_charge, | ||
| real(kind=dp), intent(out), optional | core_charge_radius, | ||
| real(kind=dp), intent(out), optional | ppl_radius, | ||
| real(kind=dp), intent(out), optional | ppnl_radius, | ||
| logical, intent(out), optional | ppl_present, | ||
| logical, intent(out), optional | ppnl_present, | ||
| logical, intent(out), optional | ppsl_present, | ||
| logical, intent(out), optional | ecp_local, | ||
| integer, intent(out), optional | n_local, | ||
| real(kind=dp), dimension(:), optional, pointer | a_local, | ||
| real(kind=dp), dimension(:), optional, pointer | c_local, | ||
| integer, intent(out), optional | nloc, | ||
| integer, dimension(1:10), intent(out), optional | nrloc, | ||
| real(dp), dimension(1:10), intent(out), optional | aloc, | ||
| real(dp), dimension(1:10), intent(out), optional | bloc, | ||
| logical, intent(out), optional | ecp_semi_local, | ||
| integer, intent(out), optional | sl_lmax, | ||
| integer, dimension(0:10), optional | npot, | ||
| integer, dimension(1:15, 0:10), optional | nrpot, | ||
| real(dp), dimension(1:15, 0:10), optional | apot, | ||
| real(dp), dimension(1:15, 0:10), optional | bpot, | ||
| integer, intent(out), optional | n_nonlocal, | ||
| integer, intent(out), optional | nppnl, | ||
| integer, intent(out), optional | lmax, | ||
| logical, dimension(0:5), optional | is_nonlocal, | ||
| real(kind=dp), dimension(:), optional, pointer | a_nonlocal, | ||
| real(kind=dp), dimension(:, :), optional, pointer | h_nonlocal, | ||
| real(kind=dp), dimension(:, :, :), optional, pointer | c_nonlocal, | ||
| real(kind=dp), dimension(:, :), optional, pointer | cprj_ppnl, | ||
| real(kind=dp), dimension(:), optional, pointer | vprj_ppnl, | ||
| logical, intent(out), optional | has_nlcc, | ||
| integer, intent(out), optional | n_nlcc, | ||
| real(kind=dp), dimension(:), optional, pointer | a_nlcc, | ||
| real(kind=dp), dimension(:), optional, pointer | c_nlcc ) |
...
| potential | ... |
| name | ... |
| description | ... |
| aliases | ... |
| elec_conf | ... |
| z | ... |
| zeff | ... |
| zeff_correction | ... |
| alpha_core_charge | ... |
| ccore_charge | ... |
| core_charge_radius | ... |
| ppl_radius | ... |
| ppnl_radius | ... |
| ppl_present | ... |
| ppnl_present | ... |
| ppsl_present | ... |
| ecp_local | ... |
| n_local | ... |
| a_local | ... |
| c_local | ... |
| nloc | ... |
| nrloc | ... |
| aloc | ... |
| bloc | ... |
| ecp_semi_local | ... |
| sl_lmax | ... |
| npot | ... |
| nrpot | ... |
| apot | ... |
| bpot | ... |
| n_nonlocal | ... |
| nppnl | ... |
| lmax | ... |
| is_nonlocal | ... |
| a_nonlocal | ... |
| h_nonlocal | ... |
| c_nonlocal | ... |
| cprj_ppnl | ... |
| vprj_ppnl | ... |
| has_nlcc | ... |
| n_nlcc | ... |
| a_nlcc | ... |
| c_nlcc | ... |
Definition at line 897 of file external_potential_types.F.
1.15.0