Libxc available functionals for GPU version

Functionals for GPU version

Here's the list of the functional id's to be configured in the Lio test files.

LDA family

• XC_LDA_C_2D_PRM - 1016 Pittalis, Rasanen & Marques correlation in 2D
• XC_LDA_C_1D_CSC - 1018 Casula, Sorella, and Senatore 1D correlation

GGA C family

• XC_GGA_C_PBEINT - 1062 PBE for hybrid interfaces
• XC_GGA_C_SPBE - 1089 PBE correlation to be used with the SSB exchange
• XC_GGA_C_PBE - 1130 Perdew, Burke & Ernzerhof correlation
• XC_GGA_C_PBE_SOL - 1133 Perdew, Burke & Ernzerhof correlation SOL
• XC_GGA_C_XPBE - 1136 xPBE reparametrization by Xu & Goddard
• XC_GGA_C_PBE_JRGX - 1138 JRGX reparametrization by Pedroza, Silva & Capelle
• XC_GGA_C_RGE2 - 1143 Regularized PBE
• XC_GGA_C_APBE - 1186 mu fixed from the semiclassical neutral atom
• XC_GGA_C_PBEFE - 1258 PBE for formation energies
• XC_GGA_C_PBE_MOL - 1272 Del Campo, Gazquez, Trickey and Vela (PBE-like)
• XC_GGA_C_TM_PBE - 1560 Thakkar and McCarthy reparametrization

GGA X family

• XC_GGA_X_BCGP - 1038 Burke, Cancio, Gould, and Pittalis
• XC_GGA_X_LAMBDA_OC2_N - 1040 lambda_OC2(N) version of PBE
• XC_GGA_X_LAMBDA_CH_N - 1044 lambda_CH(N) version of PBE
• XC_GGA_X_LAMBDA_LO_N - 1045 lambda_LO(N) version of PBE
• XC_GGA_X_PBE_MOL - 1049 Del Campo, Gazquez, Trickey and Vela (PBE-like)
• XC_GGA_X_PBE_TCA - 1059 PBE revised by Tognetti et al
• XC_GGA_X_PBE - 1101 Perdew, Burke & Ernzerhof exchange
• XC_GGA_X_PBE_R - 1102 Perdew, Burke & Ernzerhof exchange (revised)
• XC_GGA_X_PBE_SOL - 1116 Perdew, Burke & Ernzerhof exchange (solids)
• XC_GGA_X_XPBE - 1123 xPBE reparametrization by Xu & Goddard
• XC_GGA_X_PBE_JSJR - 1126 JSJR reparametrization by Pedroza, Silva & Capelle
• XC_GGA_X_PBEK1_VDW - 1140 PBE reparametrization for vdW
• XC_GGA_X_APBE - 1184 mu fixed from the semiclassical neutral atom
• XC_GGA_X_PBEFE - 1265 PBE for formation energies
• XC_GGA_K_REVAPBE - 1055 revised APBE
• XC_GGA_K_APBE - 1185 mu fixed from the semiclassical neutral atom
• XC_GGA_K_TW1 - 1187 Tran and Wesolowski set 1 (Table II)
• XC_GGA_K_TW2 - 1188 Tran and Wesolowski set 2 (Table II)
• XC_GGA_K_TW3 - 1189 Tran and Wesolowski set 3 (Table II)
• XC_GGA_K_TW4 - 1190 Tran and Wesolowski set 4 (Table II)

HYB GGA family

• There's no functional of this family implemented in the current version.

MGGA family

• XC_MGGA_X_TPSS - 1202 Tao, Perdew, Staroverov & Scuseria exchange
• XC_MGGA_X_REVTPSS - 1212 revised Tao, Perdew, Staroverov & Scuseria exchange
• XC_MGGA_C_BC95 - 1240 Becke correlation 95
• XC_MGGA_X_BLOC - 1244 functional with balanced localization
• XC_MGGA_X_MODTPSS - 1245 Modified Tao, Perdew, Staroverov & Scuseria exchange

HYB MGGA family

• There's no functional of this family implemented in the current version.