diff --git a/src/input_cp2k_check.F b/src/input_cp2k_check.F index 57367ce029..bfcd15b691 100644 --- a/src/input_cp2k_check.F +++ b/src/input_cp2k_check.F @@ -119,6 +119,9 @@ CONTAINS section1 => section_vals_get_subs_vals(section, "XC") section2 => section_vals_get_subs_vals(section, "XC%XC_FUNCTIONAL") CALL xc_functionals_expand(section2, section1) + section1 => section_vals_get_subs_vals(section, "XAS_TDP%KERNEL") + section2 => section_vals_get_subs_vals(section, "XAS_TDP%KERNEL%XC_FUNCTIONAL") + CALL xc_functionals_expand(section2, section1) section1 => section_vals_get_subs_vals(section, "TDDFPT%XC") section2 => section_vals_get_subs_vals(section, "TDDFPT%XC%XC_FUNCTIONAL") CALL section_vals_get(section2, explicit=explicit) diff --git a/tests/QS/regtest-gw2x/CH3F-PBEh-admm-pseudo.inp b/tests/QS/regtest-gw2x/CH3F-PBEh-admm-pseudo.inp index d04ad33694..96f584b86a 100644 --- a/tests/QS/regtest-gw2x/CH3F-PBEh-admm-pseudo.inp +++ b/tests/QS/regtest-gw2x/CH3F-PBEh-admm-pseudo.inp @@ -37,7 +37,7 @@ &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL &PBE SCALE_X 0.55 &END PBE @@ -64,7 +64,7 @@ &END GW2X &KERNEL - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL &PBE SCALE_X 0.55 &END PBE diff --git a/tests/QS/regtest-gw2x/HCN-PBE0-SCS_GW2X.inp b/tests/QS/regtest-gw2x/HCN-PBE0-SCS_GW2X.inp index bde8f1273f..368288ab8e 100644 --- a/tests/QS/regtest-gw2x/HCN-PBE0-SCS_GW2X.inp +++ b/tests/QS/regtest-gw2x/HCN-PBE0-SCS_GW2X.inp @@ -19,7 +19,7 @@ &END QS &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL &PBE SCALE_X 0.75 &END PBE @@ -48,7 +48,7 @@ &END GW2X &KERNEL - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL &PBE SCALE_X 0.75 &END PBE diff --git a/tests/QS/regtest-xastdp/CH3-PBE-uks.inp b/tests/QS/regtest-xastdp/CH3-PBE-uks.inp index 878532a10a..d078c992b4 100644 --- a/tests/QS/regtest-xastdp/CH3-PBE-uks.inp +++ b/tests/QS/regtest-xastdp/CH3-PBE-uks.inp @@ -43,11 +43,7 @@ &KERNEL RI_RADIUS 3.0 - &XC_FUNCTIONAL - &GGA_X_PBE - &END GGA_X_PBE - &GGA_C_PBE - &END GGA_C_PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END KERNEL diff --git a/tests/QS/regtest-xastdp/TEST_FILES b/tests/QS/regtest-xastdp/TEST_FILES index 8f4cd17f1a..7e3d8cb743 100644 --- a/tests/QS/regtest-xastdp/TEST_FILES +++ b/tests/QS/regtest-xastdp/TEST_FILES @@ -23,7 +23,7 @@ Ne-pbc-shortrange-ovlp_metric.inp 88 1e-08 8 #Checking the use of pseudo-potential and ADMM SiH4-PBE0-admm-pseudo.inp 88 1e-08 146.185955 #Checking open-shell calculation with non-singlet ground state -CH3-PBE-uks.inp 88 1e-06 265.243216 +CH3-PBE-uks.inp 88 1e-06 265.242788 #Checking singlet, triplet, spin-conserving, spin-flip and SOC Ar-HF-2p-SOC-rcs.inp 88 1e-08 261.349222 Ar-HF-2p-SOC-os.inp 88 1e-08 261.347679