/usr/share/psi4/samples/dfmp2-4/test.in is in psi4-data 1:1.1-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 | #! conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2
df_ref = -76.0167614256151865 #TEST
df_mp2ss = -0.0527406422061238 #TEST
df_mp2os = -0.1562926850310142 #TEST
df_mp2corl = -0.2090333272371381 #TEST
df_mp2tot = -76.2257947528523232 #TEST
df_scscorl = -0.2051314361059251 #TEST
df_scstot = -76.2218928617211162 #TEST
df_5050corl = 0.5 * (df_mp2ss + df_mp2os) #TEST
df_5050tot = df_5050corl + df_ref #TEST
conv_ref = -76.01678947133706 #TEST
conv_mp2ss = -0.05268120425816 #TEST
conv_mp2os = -0.15637564436589 #TEST
conv_mp2corl = -0.20905684862405 #TEST
conv_mp2tot = -76.22584631996111 #TEST
conv_scscorl = -0.20521117465845 #TEST
conv_scstot = -76.22200064599551 #TEST
conv_5050corl = 0.5 * (conv_mp2ss + conv_mp2os) #TEST
conv_5050tot = conv_5050corl + conv_ref #TEST
molecule h2o {
O
H 1 1.0
H 1 1.0 2 90.0
}
set basis cc-pvdz
print(' Testing mp2 (df) ...')
val = energy('mp2')
compare_values(df_ref, get_variable('SCF TOTAL ENERGY'), 5, 'mp2 ref') #TEST
compare_values(df_mp2ss, get_variable('MP2 SAME-SPIN CORRELATION ENERGY'), 5, 'mp2 ss') #TEST
compare_values(df_mp2os, get_variable('MP2 OPPOSITE-SPIN CORRELATION ENERGY'), 5, 'mp2 os') #TEST
compare_values(df_mp2corl, get_variable('MP2 CORRELATION ENERGY'), 5, 'mp2 corl') #TEST
compare_values(df_mp2tot, get_variable('MP2 TOTAL ENERGY'), 5, 'mp2 tot') #TEST
compare_values(df_scscorl, get_variable('SCS-MP2 CORRELATION ENERGY'), 5, 'mp2 scscorl') #TEST
compare_values(df_scstot, get_variable('SCS-MP2 TOTAL ENERGY'), 5, 'mp2 scstot') #TEST
compare_values(df_ref, get_variable('CURRENT REFERENCE ENERGY'), 5, 'mp2 ref') #TEST
compare_values(df_mp2corl, get_variable('CURRENT CORRELATION ENERGY'), 5, 'mp2 corl') #TEST
compare_values(df_mp2tot, get_variable('CURRENT ENERGY'), 5, 'mp2 tot') #TEST
compare_values(df_mp2tot, val, 5, 'mp2 return') #TEST
clean()
set mp2_type conv
print(' Testing mp2 (conv) ...')
val = energy('mp2')
compare_values(conv_ref, get_variable('SCF TOTAL ENERGY'), 5, 'mp2 ref') #TEST
compare_values(conv_mp2ss, get_variable('MP2 SAME-SPIN CORRELATION ENERGY'), 5, 'mp2 ss') #TEST
compare_values(conv_mp2os, get_variable('MP2 OPPOSITE-SPIN CORRELATION ENERGY'), 5, 'mp2 os') #TEST
compare_values(conv_mp2corl, get_variable('MP2 CORRELATION ENERGY'), 5, 'mp2 corl') #TEST
compare_values(conv_mp2tot, get_variable('MP2 TOTAL ENERGY'), 5, 'mp2 tot') #TEST
compare_values(conv_scscorl, get_variable('SCS-MP2 CORRELATION ENERGY'), 5, 'mp2 scscorl') #TEST
compare_values(conv_scstot, get_variable('SCS-MP2 TOTAL ENERGY'), 5, 'mp2 scstot') #TEST
compare_values(conv_ref, get_variable('CURRENT REFERENCE ENERGY'), 5, 'mp2 ref') #TEST
compare_values(conv_mp2corl, get_variable('CURRENT CORRELATION ENERGY'), 5, 'mp2 corl') #TEST
compare_values(conv_mp2tot, get_variable('CURRENT ENERGY'), 5, 'mp2 tot') #TEST
compare_values(conv_mp2tot, val, 5, 'mp2 return') #TEST
clean()
set mp2_os_scale 1.2
set mp2_ss_scale 0.33333333333333333
set mp2_type df
print(' Testing explicit scs mp2 (df) ...')
val = energy('mp2')
compare_values(df_ref, get_variable('SCF TOTAL ENERGY'), 5, 'mp2 ref') #TEST
compare_values(df_mp2ss, get_variable('MP2 SAME-SPIN CORRELATION ENERGY'), 5, 'mp2 ss') #TEST
compare_values(df_mp2os, get_variable('MP2 OPPOSITE-SPIN CORRELATION ENERGY'), 5, 'mp2 os') #TEST
compare_values(df_mp2corl, get_variable('MP2 CORRELATION ENERGY'), 5, 'mp2 corl') #TEST
compare_values(df_mp2tot, get_variable('MP2 TOTAL ENERGY'), 5, 'mp2 tot') #TEST
compare_values(df_scscorl, get_variable('SCS-MP2 CORRELATION ENERGY'), 5, 'mp2 scscorl') #TEST
compare_values(df_scstot, get_variable('SCS-MP2 TOTAL ENERGY'), 5, 'mp2 scstot') #TEST
compare_values(df_ref, get_variable('CURRENT REFERENCE ENERGY'), 5, 'mp2 ref') #TEST
compare_values(df_mp2corl, get_variable('CURRENT CORRELATION ENERGY'), 5, 'mp2 corl') #TEST
compare_values(df_mp2tot, get_variable('CURRENT ENERGY'), 5, 'mp2 tot') #TEST
compare_values(df_mp2tot, val, 5, 'mp2 return') #TEST
clean()
set mp2_type conv
print(' Testing explicit mp2 (conv) ...')
val = energy('mp2')
compare_values(conv_ref, get_variable('SCF TOTAL ENERGY'), 5, 'mp2 ref') #TEST
compare_values(conv_mp2ss, get_variable('MP2 SAME-SPIN CORRELATION ENERGY'), 5, 'mp2 ss') #TEST
compare_values(conv_mp2os, get_variable('MP2 OPPOSITE-SPIN CORRELATION ENERGY'), 5, 'mp2 os') #TEST
compare_values(conv_mp2corl, get_variable('MP2 CORRELATION ENERGY'), 5, 'mp2 corl') #TEST
compare_values(conv_mp2tot, get_variable('MP2 TOTAL ENERGY'), 5, 'mp2 tot') #TEST
compare_values(conv_scscorl, get_variable('SCS-MP2 CORRELATION ENERGY'), 5, 'mp2 scscorl') #TEST
compare_values(conv_scstot, get_variable('SCS-MP2 TOTAL ENERGY'), 5, 'mp2 scstot') #TEST
compare_values(conv_ref, get_variable('CURRENT REFERENCE ENERGY'), 5, 'mp2 ref') #TEST
compare_values(conv_mp2corl, get_variable('CURRENT CORRELATION ENERGY'), 5, 'mp2 corl') #TEST
compare_values(conv_mp2tot, get_variable('CURRENT ENERGY'), 5, 'mp2 tot') #TEST
compare_values(conv_mp2tot, val, 5, 'mp2 return') #TEST
clean()
set mp2_os_scale 0.5
set mp2_ss_scale 0.5
set mp2_type df
print(' Testing user-def scs mp2 (df) ...')
val = energy('mp2')
compare_values(df_ref, get_variable('SCF TOTAL ENERGY'), 5, 'mp2 ref') #TEST
compare_values(df_mp2ss, get_variable('MP2 SAME-SPIN CORRELATION ENERGY'), 5, 'mp2 ss') #TEST
compare_values(df_mp2os, get_variable('MP2 OPPOSITE-SPIN CORRELATION ENERGY'), 5, 'mp2 os') #TEST
compare_values(df_mp2corl, get_variable('MP2 CORRELATION ENERGY'), 5, 'mp2 corl') #TEST
compare_values(df_mp2tot, get_variable('MP2 TOTAL ENERGY'), 5, 'mp2 tot') #TEST
compare_values(df_5050corl, get_variable('SCS-MP2 CORRELATION ENERGY'), 5, 'mp2 scscorl') #TEST
compare_values(df_5050tot, get_variable('SCS-MP2 TOTAL ENERGY'), 5, 'mp2 scstot') #TEST
compare_values(df_ref, get_variable('CURRENT REFERENCE ENERGY'), 5, 'mp2 ref') #TEST
compare_values(df_mp2corl, get_variable('CURRENT CORRELATION ENERGY'), 5, 'mp2 corl') #TEST
compare_values(df_mp2tot, get_variable('CURRENT ENERGY'), 5, 'mp2 tot') #TEST
compare_values(df_mp2tot, val, 5, 'mp2 return') #TEST
clean()
set mp2_type conv
print(' Testing user-def scs mp2 (conv) ...')
val = energy('mp2')
compare_values(conv_ref, get_variable('SCF TOTAL ENERGY'), 5, 'mp2 ref') #TEST
compare_values(conv_mp2ss, get_variable('MP2 SAME-SPIN CORRELATION ENERGY'), 5, 'mp2 ss') #TEST
compare_values(conv_mp2os, get_variable('MP2 OPPOSITE-SPIN CORRELATION ENERGY'), 5, 'mp2 os') #TEST
compare_values(conv_mp2corl, get_variable('MP2 CORRELATION ENERGY'), 5, 'mp2 corl') #TEST
compare_values(conv_mp2tot, get_variable('MP2 TOTAL ENERGY'), 5, 'mp2 tot') #TEST
compare_values(conv_5050corl, get_variable('SCS-MP2 CORRELATION ENERGY'), 5, 'mp2 scscorl') #TEST
compare_values(conv_5050tot, get_variable('SCS-MP2 TOTAL ENERGY'), 5, 'mp2 scstot') #TEST
compare_values(conv_ref, get_variable('CURRENT REFERENCE ENERGY'), 5, 'mp2 ref') #TEST
compare_values(conv_mp2corl, get_variable('CURRENT CORRELATION ENERGY'), 5, 'mp2 corl') #TEST
compare_values(conv_mp2tot, get_variable('CURRENT ENERGY'), 5, 'mp2 tot') #TEST
compare_values(conv_mp2tot, val, 5, 'mp2 return') #TEST
clean()
compare_csx() #TEST
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