psi4-data 1:1.1-5 / usr / share / psi4 / samples / castup3 / test.in

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#! 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 castup2) that output file doesn't depend on options
#! (scf_type) being set global or local. This input uses local.

molecule zinc {
   0 1 
   C
}

set basis 6-31g*
set df_basis_scf cc-pvdz-jkfit

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 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 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 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 scf_type df
set basis_guess 3-21G
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 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 scf_type pk
set basis_guess true
set df_basis_guess true
set puream 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 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 scf_type df
set basis_guess true
set df_basis_guess true
set puream 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 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 scf_type pk
set basis_guess true
set df_basis_guess true
set puream false
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 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 scf_type df
set basis_guess true
set df_basis_guess true
set puream false
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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