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Switch TPSS LSD test inputs to libxc

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This commit is contained in:
Matthias Krack 2020-11-20 16:23:28 +01:00
parent fea699ddd6
commit 3527e286f6
2 changed files with 17 additions and 7 deletions
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16
tests/ATOM/regtest-2/He_4.inp
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@ -8,11 +8,17 @@
COULOMB_INTEGRALS ANALYTIC
EXCHANGE_INTEGRALS ANALYTIC
&METHOD
METHOD_TYPE UKS
&XC
&XC_FUNCTIONAL TPSS
&END
&END
METHOD_TYPE UKS
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL MGGA_X_TPSS
&END LIBXC
&LIBXC
FUNCTIONAL MGGA_C_TPSS
&END LIBXC
&END XC_FUNCTIONAL
&END XC
&END METHOD
&AE_BASIS
BASIS_TYPE CONTRACTED_GTO

8
tests/QS/regtest-gpw-2-3/H2O-tpss_lsd.inp
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@ -17,8 +17,12 @@
DENSITY_SMOOTH_CUTOFF_RANGE 0
FUNCTIONAL_ROUTINE NEW
&XC_FUNCTIONAL
&TPSS
&END TPSS
&LIBXC
FUNCTIONAL MGGA_X_TPSS
&END LIBXC
&LIBXC
FUNCTIONAL MGGA_C_TPSS
&END LIBXC
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV NN50_SMOOTH