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Add shorthand for SPW92 functional #2784

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merged 4 commits into from
Nov 22, 2022
Merged

Add shorthand for SPW92 functional #2784

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e8569ca
Remove spurious citation for svwn
susilehtola Nov 20, 2022
20bc85e
Add SPW92 functional
susilehtola Nov 20, 2022
42e61e6
Add test boilerplate
susilehtola Nov 20, 2022
dfdcc56
Test energies from loriab
susilehtola Nov 21, 2022
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12 changes: 10 additions & 2 deletions psi4/driver/procrouting/dft/lda_functionals.py
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Original file line number Diff line number Diff line change
Expand Up @@ -38,9 +38,17 @@
},
"c_functionals": {
"LDA_C_VWN_RPA": {}
}
})

funcs.append({
"name": "SPW92",
"x_functionals": {
"LDA_X": {}
},
"citation": ' Adamson et. al., J. Comput. Chem., 20(9), 921-927, 1999\n',
"description": ' SVWN3 (RPA) LSDA Functional\n',
"c_functionals": {
"LDA_C_PW": {}
}
})

functional_list = {}
Expand Down
24 changes: 20 additions & 4 deletions tests/dft1/input.dat
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Original file line number Diff line number Diff line change
Expand Up @@ -8,7 +8,8 @@ E13 = -75.31853611933933 #TEST
E14 = -75.31282274643111 #TEST
E15 = -75.29768003935945 #TEST
E16 = -75.34987955338264 #TEST
E17 = -75.32103345264673 #TEST
E17 = -75.32103345264673 #TEST
E18 = -74.736724053 #TEST

# 0 1 UKS #TEST
E21 = -74.93570606347605 #TEST
Expand All @@ -17,7 +18,8 @@ E23 = -75.31853611933931 #TEST
E24 = -75.31282274643114 #TEST
E25 = -75.29768003935943 #TEST
E26 = -75.34987955338258 #TEST
E27 = -75.32103345264672 #TEST
E27 = -75.32103345264672 #TEST
E28 = -74.736724053 #TEST

# 1 2 UKS #TEST
E31 = -74.56540667586837 #TEST
Expand All @@ -26,7 +28,8 @@ E33 = -74.97093141849327 #TEST
E34 = -74.96327627707228 #TEST
E35 = -74.94731071406106 #TEST
E36 = -74.99933219020076 #TEST
E37 = -74.97000549873393 #TEST
E37 = -74.97000549873393 #TEST
E38 = -74.387079031 #TEST

# -1 2 UKS #TEST
E41 = -74.43141959776361 #TEST
Expand All @@ -35,7 +38,8 @@ E43 = -74.80110016231545 #TEST
E44 = -74.79778372673233 #TEST
E45 = -74.79030500240235 #TEST
E46 = -74.84453707167198 #TEST
E47 = -74.80126203682434 #TEST
E47 = -74.80126203682434 #TEST
E48 = -74.213835345 #TEST

molecule h2o {
0 1
Expand Down Expand Up @@ -78,6 +82,9 @@ compare_values(E16, V16, 7, "RKS 0 1 PW86PBE Energy") #TEST
V17 = energy('scf', dft_functional="m05")
compare_values(E17, V17, 7, "RKS 0 1 M05 Energy") #TEST

V18 = energy('scf', dft_functional="spw92")
compare_values(E18, V18, 7, "RKS 0 1 SPW92 Energy") #TEST

set scf_type direct
set reference uks

Expand All @@ -102,6 +109,9 @@ compare_values(E26, V26, 7, "UKS 0 1 PW86PBE Energy") #TEST
V27 = energy('scf', dft_functional="m05")
compare_values(E27, V27, 7, "UKS 0 1 M05 Energy") #TEST

V28 = energy('scf', dft_functional="spw92")
compare_values(E28, V28, 7, "UKS 0 1 SPW92 Energy") #TEST

molecule h2op {
1 2
O
Expand Down Expand Up @@ -130,6 +140,9 @@ compare_values(E36, V36, 7, "UKS 1 2 PW86PBE Energy") #TEST
V37 = energy('scf', dft_functional="m05")
compare_values(E37, V37, 7, "UKS 1 2 M05 Energy") #TEST

V38 = energy('scf', dft_functional="spw92")
compare_values(E38, V38, 7, "UKS 0 1 SPW92 Energy") #TEST

molecule h2om {
-1 2
O
Expand Down Expand Up @@ -159,3 +172,6 @@ compare_values(E46, V46, 7, "UKS -1 2 PW86PBE Energy") #TEST

V47 = energy('scf', dft_functional="m05")
compare_values(E47, V47, 7, "UKS -1 2 M05 Energy") #TEST

V48 = energy('scf', dft_functional="spw92")
compare_values(E48, V48, 7, "UKS -1 2 SPW92 Energy") #TEST