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XAS_TDP| fix a bug with KERNEL%XC_FUNCTIONAL

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abussy 2023-03-29 17:34:31 +02:00 • committed by Augustin Bussy
parent dc34ec903c
commit 37c9bd6e13
5 changed files with 9 additions and 10 deletions
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3
src/input_cp2k_check.F
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@ -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)

4
tests/QS/regtest-gw2x/CH3F-PBEh-admm-pseudo.inp
View file

@ -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

4
tests/QS/regtest-gw2x/HCN-PBE0-SCS_GW2X.inp
View file

@ -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

6
tests/QS/regtest-xastdp/CH3-PBE-uks.inp
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@ -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

2
tests/QS/regtest-xastdp/TEST_FILES
View file

@ -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