| enumerator | :: | p_invalid | = | 0 | |
| enumerator | :: | p_bp_df | = | 1 | |
| enumerator | :: | p_blyp_df | = | 2 | |
| enumerator | :: | p_revpbe_df | = | 3 | |
| enumerator | :: | p_rpbe_df | = | 4 | |
| enumerator | :: | p_b97d_df | = | 5 | |
| enumerator | :: | p_pbe_df | = | 6 | |
| enumerator | :: | p_rpw86pbe_df | = | 7 | |
| enumerator | :: | p_b3lyp_df | = | 8 | |
| enumerator | :: | p_b3lyp_g_df | = | 9 | |
| enumerator | :: | p_tpss_df | = | 10 | |
| enumerator | :: | p_hf_df | = | 11 | |
| enumerator | :: | p_tpss0_df | = | 12 | |
| enumerator | :: | p_pbe0_df | = | 13 | |
| enumerator | :: | p_hse06_df | = | 14 | |
| enumerator | :: | p_revpbe38_df | = | 15 | |
| enumerator | :: | p_pw6b95_df | = | 16 | |
| enumerator | :: | p_b2plyp_df | = | 17 | |
| enumerator | :: | p_dsdblyp_df | = | 18 | |
| enumerator | :: | p_dsdblypfc_df | = | 19 | |
| enumerator | :: | p_bop_df | = | 20 | |
| enumerator | :: | p_mpwlyp_df | = | 21 | |
| enumerator | :: | p_olyp_df | = | 22 | |
| enumerator | :: | p_pbesol_df | = | 23 | |
| enumerator | :: | p_bpbe_df | = | 24 | |
| enumerator | :: | p_opbe_df | = | 25 | |
| enumerator | :: | p_ssb_df | = | 26 | |
| enumerator | :: | p_revssb_df | = | 27 | |
| enumerator | :: | p_otpss_df | = | 28 | |
| enumerator | :: | p_b3pw91_df | = | 29 | |
| enumerator | :: | p_bhlyp_df | = | 30 | |
| enumerator | :: | p_revpbe0_df | = | 31 | |
| enumerator | :: | p_tpssh_df | = | 32 | |
| enumerator | :: | p_mpw1b95_df | = | 33 | |
| enumerator | :: | p_pwb6k_df | = | 34 | |
| enumerator | :: | p_b1b95_df | = | 35 | |
| enumerator | :: | p_bmk_df | = | 36 | |
| enumerator | :: | p_camb3lyp_df | = | 37 | |
| enumerator | :: | p_lcwpbe_df | = | 38 | |
| enumerator | :: | p_b2gpplyp_df | = | 39 | |
| enumerator | :: | p_ptpss_df | = | 40 | |
| enumerator | :: | p_pwpb95_df | = | 41 | |
| enumerator | :: | p_hf_mixed_df | = | 42 | |
| enumerator | :: | p_hf_sv_df | = | 43 | |
| enumerator | :: | p_hf_minis_df | = | 44 | |
| enumerator | :: | p_b3lyp_631gd_df | = | 45 | |
| enumerator | :: | p_hcth120_df | = | 46 | |
| enumerator | :: | p_dftb3_df | = | 47 | |
| enumerator | :: | p_pw1pw_df | = | 48 | |
| enumerator | :: | p_pwgga_df | = | 49 | |
| enumerator | :: | p_hsesol_df | = | 50 | |
| enumerator | :: | p_hf3c_df | = | 51 | |
| enumerator | :: | p_hf3cv_df | = | 52 | |
| enumerator | :: | p_pbeh3c_df | = | 53 | |
| enumerator | :: | p_slaterdiracexchange_df | = | 54 | |
| enumerator | :: | p_m05_df | = | 55 | |
| enumerator | :: | p_m052x_df | = | 56 | |
| enumerator | :: | p_m06l_df | = | 57 | |
| enumerator | :: | p_m06_df | = | 58 | |
| enumerator | :: | p_m062x_df | = | 59 | |
| enumerator | :: | p_m06hf_df | = | 60 | |
| enumerator | :: | p_pbe38_df | = | 61 | |
| enumerator | :: | p_mpwb1k_df | = | 62 | |
| enumerator | :: | p_scan_df | = | 63 | |
| enumerator | :: | p_rscan_df | = | 64 | |
| enumerator | :: | p_r2scan_df | = | 65 | |
| enumerator | :: | p_wb97x_df | = | 66 | |
| enumerator | :: | p_b97m_df | = | 67 | |
| enumerator | :: | p_wb97m_df | = | 68 | |
| enumerator | :: | p_pbehpbe_df | = | 69 | |
| enumerator | :: | p_xlyp_df | = | 70 | |
| enumerator | :: | p_mpwpw_df | = | 71 | |
| enumerator | :: | p_hcth407_df | = | 72 | |
| enumerator | :: | p_revtpss_df | = | 73 | |
| enumerator | :: | p_tauhcth_df | = | 74 | |
| enumerator | :: | p_b3p_df | = | 75 | |
| enumerator | :: | p_b1p_df | = | 76 | |
| enumerator | :: | p_b1lyp_df | = | 77 | |
| enumerator | :: | p_mpw1pw_df | = | 78 | |
| enumerator | :: | p_mpw1kcis_df | = | 79 | |
| enumerator | :: | p_pbeh1pbe_df | = | 80 | |
| enumerator | :: | p_pbe1kcis_df | = | 81 | |
| enumerator | :: | p_x3lyp_df | = | 82 | |
| enumerator | :: | p_o3lyp_df | = | 83 | |
| enumerator | :: | p_b97_1_df | = | 84 | |
| enumerator | :: | p_b97_2_df | = | 85 | |
| enumerator | :: | p_b98_df | = | 86 | |
| enumerator | :: | p_hiss_df | = | 87 | |
| enumerator | :: | p_hse03_df | = | 88 | |
| enumerator | :: | p_revtpssh_df | = | 89 | |
| enumerator | :: | p_revtpss0_df | = | 90 | |
| enumerator | :: | p_tpss1kcis_df | = | 91 | |
| enumerator | :: | p_tauhcthhyb_df | = | 92 | |
| enumerator | :: | p_mn15_df | = | 93 | |
| enumerator | :: | p_lc_whpbe_df | = | 94 | |
| enumerator | :: | p_mpw2plyp_df | = | 95 | |
| enumerator | :: | p_m11_df | = | 96 | |
| enumerator | :: | p_sogga11x_df | = | 97 | |
| enumerator | :: | p_n12sx_df | = | 98 | |
| enumerator | :: | p_mn12sx_df | = | 99 | |
| enumerator | :: | p_mn12l_df | = | 100 | |
| enumerator | :: | p_ms2_df | = | 101 | |
| enumerator | :: | p_ms2h_df | = | 102 | |
| enumerator | :: | p_mpw1lyp_df | = | 103 | |
| enumerator | :: | p_mpwkcis1k_df | = | 104 | |
| enumerator | :: | p_pkzb_df | = | 105 | |
| enumerator | :: | p_n12_df | = | 106 | |
| enumerator | :: | p_m08hx_df | = | 107 | |
| enumerator | :: | p_m11l_df | = | 108 | |
| enumerator | :: | p_mn15l_df | = | 109 | |
| enumerator | :: | p_pwp_df | = | 110 | |
| enumerator | :: | p_r2scanh_df | = | 111 | |
| enumerator | :: | p_r2scan0_df | = | 112 | |
| enumerator | :: | p_r2scan50_df | = | 113 | |
| enumerator | :: | p_b973c_df | = | 114 | |
| enumerator | :: | p_dm21_df | = | 115 | |
| enumerator | :: | p_dm21m_df | = | 116 | |
| enumerator | :: | p_dm21mc_df | = | 117 | |
| enumerator | :: | p_dm21mu_df | = | 118 | |
| enumerator | :: | p_dsdpbep86_df | = | 119 | |
| enumerator | :: | p_dsdpbeb95_df | = | 120 | |
| enumerator | :: | p_dsdpbe_df | = | 121 | |
| enumerator | :: | p_dodscan66_df | = | 122 | |
| enumerator | :: | p_revdsdblyp_df | = | 123 | |
| enumerator | :: | p_revdsdpbep86_df | = | 124 | |
| enumerator | :: | p_revdsdpbeb95_df | = | 125 | |
| enumerator | :: | p_revdsdpbe_df | = | 126 | |
| enumerator | :: | p_revdodblyp_df | = | 127 | |
| enumerator | :: | p_revdodpbep86_df | = | 128 | |
| enumerator | :: | p_revdodpbeb95_df | = | 129 | |
| enumerator | :: | p_revdodpbe_df | = | 130 | |
| enumerator | :: | p_pw91_df | = | 131 | |
| enumerator | :: | p_drpa75_df | = | 132 | |
| enumerator | :: | p_scs_drpa75_df | = | 133 | |
| enumerator | :: | p_optscs_drpa75_df | = | 134 | |
| enumerator | :: | p_dsd_pbe_drpa75_df | = | 135 | |
| enumerator | :: | p_dsd_pbep86_drpa75_df | = | 136 | |
| enumerator | :: | p_dsdpbep86_2011_df | = | 137 | |
| enumerator | :: | p_dsd_svwn5_df | = | 138 | |
| enumerator | :: | p_dsd_sp86_df | = | 139 | |
| enumerator | :: | p_dsd_slyp_df | = | 140 | |
| enumerator | :: | p_dsd_spbe_df | = | 141 | |
| enumerator | :: | p_dsd_bvwn5_df | = | 142 | |
| enumerator | :: | p_dsd_blyp_2013_df | = | 143 | |
| enumerator | :: | p_dsd_bpbe_df | = | 144 | |
| enumerator | :: | p_dsd_bp86_df | = | 145 | |
| enumerator | :: | p_dsd_bpw91_df | = | 146 | |
| enumerator | :: | p_dsd_bb95_df | = | 147 | |
| enumerator | :: | p_dsd_pbevwn5_df | = | 148 | |
| enumerator | :: | p_dsd_pbelyp_df | = | 149 | |
| enumerator | :: | p_dsd_pbepw91_df | = | 150 | |
| enumerator | :: | p_dsd_pbehb95_df | = | 151 | |
| enumerator | :: | p_dsd_pbehp86_df | = | 152 | |
| enumerator | :: | p_dsd_mpwlyp_df | = | 153 | |
| enumerator | :: | p_dsd_mpwpw91_df | = | 154 | |
| enumerator | :: | p_dsd_mpwp86_df | = | 155 | |
| enumerator | :: | p_dsd_mpwpbe_df | = | 156 | |
| enumerator | :: | p_dsd_mpwb95_df | = | 157 | |
| enumerator | :: | p_dsd_hsepbe_df | = | 158 | |
| enumerator | :: | p_dsd_hsepw91_df | = | 159 | |
| enumerator | :: | p_dsd_hsep86_df | = | 160 | |
| enumerator | :: | p_dsd_hselyp_df | = | 161 | |
| enumerator | :: | p_dsd_tpss_df | = | 162 | |
| enumerator | :: | p_dsd_tpssb95_df | = | 163 | |
| enumerator | :: | p_dsd_olyp_df | = | 164 | |
| enumerator | :: | p_dsd_xlyp_df | = | 165 | |
| enumerator | :: | p_dsd_xb95_df | = | 166 | |
| enumerator | :: | p_dsd_b98_df | = | 167 | |
| enumerator | :: | p_dsd_bmk_df | = | 168 | |
| enumerator | :: | p_dsd_thcth_df | = | 169 | |
| enumerator | :: | p_dsd_hcth407_df | = | 170 | |
| enumerator | :: | p_dod_svwn5_df | = | 171 | |
| enumerator | :: | p_dod_blyp_df | = | 172 | |
| enumerator | :: | p_dod_pbe_df | = | 173 | |
| enumerator | :: | p_dod_pbep86_df | = | 174 | |
| enumerator | :: | p_dod_pbeb95_df | = | 175 | |
| enumerator | :: | p_dod_hsep86_df | = | 176 | |
| enumerator | :: | p_dod_pbehb95_df | = | 177 |
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| real(kind=wp), | public | :: | a1 | = | 0.4_wp | ||
| real(kind=wp), | public | :: | a2 | = | 5.0_wp | ||
| real(kind=wp), | public | :: | alp | = | 14.0_wp | ||
| real(kind=wp), | public | :: | bet | = | 0.0_wp | ||
| real(kind=wp), | public | :: | rs6 | = | 1.0_wp | ||
| real(kind=wp), | public | :: | rs8 | = | 1.0_wp | ||
| real(kind=wp), | public | :: | s6 | = | 1.0_wp | ||
| real(kind=wp), | public | :: | s8 | = | 1.0_wp | ||
| real(kind=wp), | public | :: | s9 | = | 0.0_wp |
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| character(len=*), | intent(in) | :: | method |
Name of the method to look up |
Convert string to lower case
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| character(len=*), | intent(in) | :: | str |
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(d3_param), | intent(out) | :: | param |
Loaded parameter record |
||
| character(len=*), | intent(in) | :: | method |
Name of the method to look up |
||
| type(error_type), | intent(out), | allocatable | :: | error |
Error handling |
|
| real(kind=wp), | intent(in), | optional | :: | s9 |
Overwrite s9 |
|
| type(citation_type), | intent(out), | optional | :: | citation |
Citation information |
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(d3_param), | intent(out) | :: | param |
Loaded parameter record |
||
| character(len=*), | intent(in) | :: | method |
Name of the method to look up |
||
| type(error_type), | intent(out), | allocatable | :: | error |
Error handling |
|
| real(kind=wp), | intent(in), | optional | :: | s9 |
Overwrite s9 |
|
| type(citation_type), | intent(out), | optional | :: | citation |
Citation information |
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(d3_param), | intent(out) | :: | param |
Loaded parameter record |
||
| character(len=*), | intent(in) | :: | method |
Name of the method to look up |
||
| type(error_type), | intent(out), | allocatable | :: | error |
Error handling |
|
| real(kind=wp), | intent(in), | optional | :: | s9 |
Overwrite s9 |
|
| type(citation_type), | intent(out), | optional | :: | citation |
Citation information |
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(d3_param), | intent(out) | :: | param |
Loaded parameter record |
||
| character(len=*), | intent(in) | :: | method |
Name of the method to look up |
||
| type(error_type), | intent(out), | allocatable | :: | error |
Error handling |
|
| real(kind=wp), | intent(in), | optional | :: | s9 |
Overwrite s9 |
|
| type(citation_type), | intent(out), | optional | :: | citation |
Citation information |
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(d3_param), | intent(out) | :: | param |
Loaded parameter record |
||
| character(len=*), | intent(in) | :: | method |
Name of the method to look up |
||
| type(error_type), | intent(out), | allocatable | :: | error |
Error handling |
|
| real(kind=wp), | intent(in), | optional | :: | s9 |
Overwrite s9 |
|
| type(citation_type), | intent(out), | optional | :: | citation |
Citation information |