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Add LibXC alias xc names in param.f90 #130

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merged 1 commit into from
Dec 13, 2024
Merged

Add LibXC alias xc names in param.f90 #130

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6 changes: 3 additions & 3 deletions src/dftd3/param.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -107,7 +107,7 @@ function get_method_id(method) result(id)
end do
select case(trim(lowercase(lc_method)))
case default; id = p_invalid
case("b1b95"); id = p_b1b95_df
case("b1b95", "b88b95"); id = p_b1b95_df
case("b1lyp"); id = p_b1lyp_df
case("b1p", "b1p86"); id = p_b1p_df
case("b2gpplyp"); id = p_b2gpplyp_df
Expand All @@ -123,7 +123,7 @@ function get_method_id(method) result(id)
case("b973c"); id = p_b973c_df
case("b97m"); id = p_b97m_df
case("b98"); id = p_b98_df
case("bhlyp"); id = p_bhlyp_df
case("bhlyp", "bhandhlyp"); id = p_bhlyp_df
case("blyp"); id = p_blyp_df
case("bmk"); id = p_bmk_df
case("bop"); id = p_bop_df
Expand Down Expand Up @@ -231,7 +231,7 @@ function get_method_id(method) result(id)
case("optscsdrpa75"); id = p_optscs_drpa75_df
case("otpss"); id = p_otpss_df
case("pbe"); id = p_pbe_df
case("pbe0"); id = p_pbe0_df
case("pbe0", "pbeh"); id = p_pbe0_df
case("pbe1kcis"); id = p_pbe1kcis_df
case("pbe38"); id = p_pbe38_df
case("pbeh1pbe"); id = p_pbeh1pbe_df
Expand Down
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