/usr/share/psi4/samples/castup2/test.in is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
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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 | #! SCF with various combinations of pk/density-fitting, castup/no-castup,
#! and spherical/cartesian settings. Demonstrates that puream setting is
#! getting set by orbital basis for all df/castup parts of calc. Demonstrates
#! that answer doesn't depend on presence/absence of castup. Demonstrates (by
#! comparison to castup3) that output file doesn't depend on options
#! (scf_type) being set global or local. This input uses global.
molecule zinc {
0 1
C
}
set basis 6-31g*
print_stdout(' local global used') #TEST
print_stdout(' prelims %s %s %s %s %s %s' % (get_local_option('SCF', 'SCF_TYPE'), has_local_option_changed('SCF', 'SCF_TYPE'), get_global_option('SCF_TYPE'), has_global_option_changed('SCF_TYPE'), get_option('SCF', 'SCF_TYPE'), has_option_changed('SCF', 'SCF_TYPE'))) #TEST
set scf_type pk
banner('ITEM 1')
energy('scf')
compare_values(-37.5885579065, get_variable('SCF TOTAL ENERGY'), 6, '[1] scf default %s %s %s %s %s %s' % (get_local_option('SCF', 'SCF_TYPE'), has_local_option_changed('SCF', 'SCF_TYPE'), get_global_option('SCF_TYPE'), has_global_option_changed('SCF_TYPE'), get_option('SCF', 'SCF_TYPE'), has_option_changed('SCF', 'SCF_TYPE'))) #TEST
clean()
set scf_type pk
set basis_guess on
set df_basis_guess yes
banner('ITEM 2')
energy('scf')
compare_values(-37.5885579065, get_variable('SCF TOTAL ENERGY'), 6, '[2] scf default castup %s %s %s %s %s %s' % (get_local_option('SCF', 'SCF_TYPE'), has_local_option_changed('SCF', 'SCF_TYPE'), get_global_option('SCF_TYPE'), has_global_option_changed('SCF_TYPE'), get_option('SCF', 'SCF_TYPE'), has_option_changed('SCF', 'SCF_TYPE'))) #TEST
set basis_guess false
set df_basis_guess false
revoke_local_option_changed('SCF', 'BASIS_GUESS')
revoke_local_option_changed('SCF', 'DF_BASIS_GUESS')
clean()
set scf_type df
banner('ITEM 3')
energy('scf')
compare_values(-37.5885589047, get_variable('SCF TOTAL ENERGY'), 6, '[3] df-scf default %s %s %s %s %s %s' % (get_local_option('SCF', 'SCF_TYPE'), has_local_option_changed('SCF', 'SCF_TYPE'), get_global_option('SCF_TYPE'), has_global_option_changed('SCF_TYPE'), get_option('SCF', 'SCF_TYPE'), has_option_changed('SCF', 'SCF_TYPE'))) #TEST
clean()
set scf_type df
set basis_guess true
set df_basis_guess true
banner('ITEM 4')
energy('scf')
compare_values(-37.5885589047, get_variable('SCF TOTAL ENERGY'), 6, '[4] df-scf default castup %s %s %s %s %s %s' % (get_local_option('SCF', 'SCF_TYPE'), has_local_option_changed('SCF', 'SCF_TYPE'), get_global_option('SCF_TYPE'), has_global_option_changed('SCF_TYPE'), get_option('SCF', 'SCF_TYPE'), has_option_changed('SCF', 'SCF_TYPE'))) #TEST
set basis_guess false
set df_basis_guess false
revoke_local_option_changed('SCF', 'BASIS_GUESS')
revoke_local_option_changed('SCF', 'DF_BASIS_GUESS')
clean()
set scf_type pk
set puream true
banner('ITEM 5')
energy('scf')
compare_values(-37.5882734783, get_variable('SCF TOTAL ENERGY'), 6, '[5] scf spherical %s %s %s %s %s %s' % (get_local_option('SCF', 'SCF_TYPE'), has_local_option_changed('SCF', 'SCF_TYPE'), get_global_option('SCF_TYPE'), has_global_option_changed('SCF_TYPE'), get_option('SCF', 'SCF_TYPE'), has_option_changed('SCF', 'SCF_TYPE'))) #TEST
clean()
set scf_type pk
set puream true
set basis_guess true
set df_basis_guess true
banner('ITEM 6')
energy('scf')
compare_values(-37.5882734783, get_variable('SCF TOTAL ENERGY'), 6, '[6] scf spherical castup %s %s %s %s %s %s' % (get_local_option('SCF', 'SCF_TYPE'), has_local_option_changed('SCF', 'SCF_TYPE'), get_global_option('SCF_TYPE'), has_global_option_changed('SCF_TYPE'), get_option('SCF', 'SCF_TYPE'), has_option_changed('SCF', 'SCF_TYPE'))) #TEST
set basis_guess false
set df_basis_guess false
revoke_local_option_changed('SCF', 'BASIS_GUESS')
revoke_local_option_changed('SCF', 'DF_BASIS_GUESS')
clean()
set scf_type df
set puream true
banner('ITEM 7')
energy('scf')
compare_values(-37.5882728035, get_variable('SCF TOTAL ENERGY'), 6, '[7] df-scf spherical %s %s %s %s %s %s' % (get_local_option('SCF', 'SCF_TYPE'), has_local_option_changed('SCF', 'SCF_TYPE'), get_global_option('SCF_TYPE'), has_global_option_changed('SCF_TYPE'), get_option('SCF', 'SCF_TYPE'), has_option_changed('SCF', 'SCF_TYPE'))) #TEST
clean()
set scf_type df
set puream true
set basis_guess true
set df_basis_guess true
banner('ITEM 8')
energy('scf')
compare_values(-37.5882728035, get_variable('SCF TOTAL ENERGY'), 6, '[8] df-scf spherical castup %s %s %s %s %s %s' % (get_local_option('SCF', 'SCF_TYPE'), has_local_option_changed('SCF', 'SCF_TYPE'), get_global_option('SCF_TYPE'), has_global_option_changed('SCF_TYPE'), get_option('SCF', 'SCF_TYPE'), has_option_changed('SCF', 'SCF_TYPE'))) #TEST
set basis_guess false
set df_basis_guess false
revoke_local_option_changed('SCF', 'BASIS_GUESS')
revoke_local_option_changed('SCF', 'DF_BASIS_GUESS')
clean()
set scf_type pk
set puream false
banner('ITEM 9')
energy('scf')
compare_values(-37.5885579065, get_variable('SCF TOTAL ENERGY'), 6, '[9] scf cartesian %s %s %s %s %s %s' % (get_local_option('SCF', 'SCF_TYPE'), has_local_option_changed('SCF', 'SCF_TYPE'), get_global_option('SCF_TYPE'), has_global_option_changed('SCF_TYPE'), get_option('SCF', 'SCF_TYPE'), has_option_changed('SCF', 'SCF_TYPE'))) #TEST
clean()
set scf_type pk
set puream false
set basis_guess true
set df_basis_guess true
banner('ITEM 10')
energy('scf')
compare_values(-37.5885579065, get_variable('SCF TOTAL ENERGY'), 6, '[10] scf cartesian castup %s %s %s %s %s %s' % (get_local_option('SCF', 'SCF_TYPE'), has_local_option_changed('SCF', 'SCF_TYPE'), get_global_option('SCF_TYPE'), has_global_option_changed('SCF_TYPE'), get_option('SCF', 'SCF_TYPE'), has_option_changed('SCF', 'SCF_TYPE'))) #TEST
set basis_guess false
set df_basis_guess false
revoke_local_option_changed('SCF', 'BASIS_GUESS')
revoke_local_option_changed('SCF', 'DF_BASIS_GUESS')
clean()
set scf_type df
set puream false
banner('ITEM 11')
energy('scf')
compare_values(-37.5885589047, get_variable('SCF TOTAL ENERGY'), 6, '[11] df-scf cartesian %s %s %s %s %s %s' % (get_local_option('SCF', 'SCF_TYPE'), has_local_option_changed('SCF', 'SCF_TYPE'), get_global_option('SCF_TYPE'), has_global_option_changed('SCF_TYPE'), get_option('SCF', 'SCF_TYPE'), has_option_changed('SCF', 'SCF_TYPE'))) #TEST
clean()
set scf_type df
set puream false
set basis_guess true
set df_basis_guess true
banner('ITEM 12')
energy('scf')
compare_values(-37.5885589047, get_variable('SCF TOTAL ENERGY'), 6, '[12] df-scf cartesian castup %s %s %s %s %s %s' % (get_local_option('SCF', 'SCF_TYPE'), has_local_option_changed('SCF', 'SCF_TYPE'), get_global_option('SCF_TYPE'), has_global_option_changed('SCF_TYPE'), get_option('SCF', 'SCF_TYPE'), has_option_changed('SCF', 'SCF_TYPE'))) #TEST
set basis_guess false
set df_basis_guess false
revoke_local_option_changed('SCF', 'BASIS_GUESS')
revoke_local_option_changed('SCF', 'DF_BASIS_GUESS')
clean()
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