/usr/share/psi4/samples/mints9/test.in is in psi4-data 1:1.1-5.
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#! A test of the basis specification. Various basis sets are specified outright and in blocks, both
#! orbital and auxiliary. Constructs libmints BasisSet objects through the constructor that calls
#! qcdb.BasisSet infrastructure. Checks that the resulting bases are of the right size and checks
#! that symmetry of the Molecule observes the basis assignment to atoms.
# cc-pvdz aug-cc-pvdz
# BASIS H 5/ 5 C 14/15 H +4/ 4 C +9/10
# RIFIT H 14/15 C 56/66 H +9/10 C +16/20
# JKFIT H 23/25 C 70/81 H +9/10 C +16/20
molecule mymol {
C 0.0 0.0 0.0
O 1.4 0.0 0.0
H_r -0.5 -0.7 0.0
H_l -0.5 0.7 0.0
}
#set print 3
set basis cc-pvdz
print('[1] <<< uniform cc-pVDZ >>>')
wert = psi4.core.BasisSet.build(mymol, 'BASIS', get_global_option('BASIS'))
compare_strings('CC-PVDZ', get_global_option('BASIS'), 'name') #TEST
compare_integers(38, wert.nbf(), 'nbf()') #TEST
compare_integers(40, wert.nao(), 'nao()') #TEST
compare_strings('c2v', mymol.schoenflies_symbol(), 'symm') #TEST
compare_strings('CC-PVDZ', wert.name(), 'callby') #TEST
compare_strings('CC-PVDZ', wert.blend(), 'blend') #TEST
mymol.print_out()
print('[2] <<< RIFIT (default) >>>')
wert = psi4.core.BasisSet.build(mymol, 'DF_BASIS_MP2', '', 'RIFIT', get_global_option('BASIS'))
compare_integers(140, wert.nbf(), 'nbf()') #TEST
compare_integers(162, wert.nao(), 'nao()') #TEST
compare_strings('c2v', mymol.schoenflies_symbol(), 'symm') #TEST
compare_strings('(CC-PVDZ AUX)', wert.name(), 'callby') #TEST
compare_strings('CC-PVDZ-RI', wert.blend(), 'blend') #TEST
mymol.print_out()
print('[3] <<< cc-pVDZ w/ aug-cc-pVDZ on C >>>')
basis dz_PLUS { # basis block resets BASIS to DZ_PLUS
assign cc-pvdz
assign c aug-cc-pvdz
}
wert = psi4.core.BasisSet.build(mymol, 'BASIS', get_global_option('BASIS'))
compare_integers(47, wert.nbf(), 'nbf()') #TEST
compare_integers(50, wert.nao(), 'nao()') #TEST
compare_strings('c2v', mymol.schoenflies_symbol(), 'symm') #TEST
compare_strings('DZ_PLUS', wert.name(), 'callby') #TEST
compare_strings('AUG-CC-PVDZ + CC-PVDZ', wert.blend(), 'blend') #TEST
mymol.print_out()
print('[4] <<< RIFIT (default) >>>')
wert = psi4.core.BasisSet.build(mymol, 'DF_BASIS_MP2', '', 'RIFIT', get_global_option('BASIS'))
compare_integers(156, wert.nbf(), 'nbf()') #TEST
compare_integers(182, wert.nao(), 'nao()') #TEST
compare_strings('c2v', mymol.schoenflies_symbol(), 'symm') #TEST
compare_strings('(DZ_PLUS AUX)', wert.name(), 'callby') #TEST
compare_strings('AUG-CC-PVDZ-RI + CC-PVDZ-RI', wert.blend(), 'blend') #TEST
mymol.print_out()
print('[5] <<< cc-pVDZ w/ aug-cc-pVDZ on C, H_R >>>')
basis dz_PLUSplus {
assign cc-pvdz
assign c aug-cc-pvdz
assign h_r aug-cc-pvdz
}
wert = psi4.core.BasisSet.build(mymol, 'BASIS', get_global_option('BASIS'))
compare_strings('DZ_PLUSPLUS', get_global_option('BASIS'), 'name') #TEST
compare_integers(51, wert.nbf(), 'nbf()') #TEST
compare_integers(54, wert.nao(), 'nao()') #TEST
compare_strings('cs', mymol.schoenflies_symbol(), 'symm') #TEST
compare_strings('DZ_PLUSPLUS', wert.name(), 'callby') #TEST
compare_strings('AUG-CC-PVDZ + CC-PVDZ', wert.blend(), 'blend') #TEST
mymol.print_out()
print('[6] <<< RIFIT (custom: force cc-pVDZ on H, default on C, O) >>>')
df_basis_mp2 dz_PLUSplusRI {
#assign aug-cc-pvdz-ri
assign h cc-pvdz-ri
}
#wert = psi4.BasisSet.pyconstruct_auxiliary(mymol, 'DF_BASIS_MP2', 'dz_plusplusri', 'RIFIT', 'dz_plusplus')
wert = psi4.core.BasisSet.build(mymol, 'DF_BASIS_MP2', get_global_option('DF_BASIS_MP2'), 'RIFIT', get_global_option('BASIS'))
compare_integers(156, wert.nbf(), 'nbf()') #TEST
compare_integers(182, wert.nao(), 'nao()') #TEST
compare_strings('cs', mymol.schoenflies_symbol(), 'symm') #TEST
compare_strings('DZ_PLUSPLUSRI', wert.name(), 'callby') #TEST
compare_strings('AUG-CC-PVDZ-RI + CC-PVDZ-RI', wert.blend(), 'blend') #TEST
mymol.print_out()
print('[7] <<< cc-pVDZ w/ aug-cc-pVDZ on C, H >>>')
basis dz_PLUSplusplus {
assign cc-pvdz
assign c aug-cc-pvdz
assign h aug-cc-pvdz
}
#wert = psi4.BasisSet.pyconstruct_orbital(mymol, 'BASIS', 'dz_plusplusplus')
wert = psi4.core.BasisSet.build(mymol, 'BASIS', get_global_option('BASIS'))
compare_integers(55, wert.nbf(), 'nbf()') #TEST
compare_integers(58, wert.nao(), 'nao()') #TEST
compare_strings('c2v', mymol.schoenflies_symbol(), 'symm') #TEST
compare_strings('DZ_PLUSPLUSPLUS', wert.name(), 'callby') #TEST
compare_strings('AUG-CC-PVDZ + CC-PVDZ', wert.blend(), 'blend') #TEST
mymol.print_out()
print('[8] <<< JKFIT (default) >>>')
#wert = psi4.BasisSet.pyconstruct_auxiliary(mymol, 'DF_BASIS_SCF', '', 'JKFIT', 'dz_plusplusplus')
wert = psi4.core.BasisSet.build(mymol, 'DF_BASIS_SCF', '', 'JKFIT', get_global_option('BASIS'))
compare_integers(220, wert.nbf(), 'nbf()') #TEST
compare_integers(252, wert.nao(), 'nao()') #TEST
compare_strings('c2v', mymol.schoenflies_symbol(), 'symm') #TEST
compare_strings('(DZ_PLUSPLUSPLUS AUX)', wert.name(), 'callby') #TEST
compare_strings('AUG-CC-PVDZ-JKFIT + CC-PVDZ-JKFIT', wert.blend(), 'blend') #TEST
mymol.print_out()
set basis aug-cc-pvdz
print('[9] <<< aug-cc-pVDZ >>>')
wert = psi4.core.BasisSet.build(mymol, 'BASIS', get_global_option('BASIS'))
compare_integers(64, wert.nbf(), 'nbf()') #TEST
compare_integers(68, wert.nao(), 'nao()') #TEST
compare_strings('c2v', mymol.schoenflies_symbol(), 'symm') #TEST
compare_strings('AUG-CC-PVDZ', wert.name(), 'callby') #TEST
compare_strings('AUG-CC-PVDZ', wert.blend(), 'blend') #TEST
mymol.print_out()
print('[10] <<< JKFIT (default) >>>')
wert = psi4.core.BasisSet.build(mymol, 'DF_BASIS_SCF', '', 'JKFIT', get_global_option('BASIS'))
compare_integers(236, wert.nbf(), 'nbf()') #TEST
compare_integers(272, wert.nao(), 'nao()') #TEST
compare_strings('c2v', mymol.schoenflies_symbol(), 'symm') #TEST
compare_strings('(AUG-CC-PVDZ AUX)', wert.name(), 'callby') #TEST
compare_strings('AUG-CC-PVDZ-JKFIT', wert.blend(), 'blend') #TEST
mymol.print_out()
molecule mymol2 {
C 0.0 0.0 0.0
O 1.4 0.0 0.0
H_r -0.5 -0.6 0.3
H_l -0.5 0.6 0.3
H_c -0.5 0.0 0.7
}
set basis dz_plusplusplus
print('[11] <<< cc-pVDZ w/ aug-cc-pVDZ on C, H >>>')
wert = psi4.core.BasisSet.build(mymol2, 'BASIS', get_global_option('BASIS'))
compare_integers(64, wert.nbf(), 'nbf()') #TEST
compare_integers(67, wert.nao(), 'nao()') #TEST
compare_strings('cs', mymol2.schoenflies_symbol(), 'symm') #TEST
compare_strings('DZ_PLUSPLUSPLUS', wert.name(), 'callby') #TEST
compare_strings('AUG-CC-PVDZ + CC-PVDZ', wert.blend(), 'blend') #TEST
mymol2.print_out()
molecule hene {
He
Ne 1 2.0
}
basis disguised5z {
assign cc-pv5z
}
set_global_option('DF_BASIS_MP2', '') # clear df_basis_mp2 {...} to get autoaux below
print('[12] <<< cc-pV5Z on HeNe >>>')
wert = psi4.core.BasisSet.build(hene, 'BASIS', get_global_option('BASIS'))
compare_integers(146, wert.nbf(), 'nbf()') #TEST
compare_integers(196, wert.nao(), 'nao()') #TEST
compare_strings('DISGUISED5Z', wert.name(), 'callby') #TEST
compare_strings('CC-PV5Z', wert.blend(), 'blend') #TEST
hene.print_out()
print('[13] <<< RI for cc-pV5Z on HeNe >>>')
wert = psi4.core.BasisSet.build(hene, 'DF_BASIS_MP2', '', 'RIFIT', get_global_option('BASIS'))
compare_integers(284, wert.nbf(), 'nbf()') #TEST
compare_integers(413, wert.nao(), 'nao()') #TEST
compare_strings('(DISGUISED5Z AUX)', wert.name(), 'callby') #TEST
compare_strings('CC-PV5Z-RI', wert.blend(), 'blend') #TEST
hene.print_out()
print('[14] <<< impossible JK for cc-pV5Z on HeNe >>>')
error_tripped = 0
try:
wert = psi4.core.BasisSet.build(hene, 'DF_BASIS_SCF', '', 'JKFIT', get_global_option('BASIS'))
except qcdb.BasisSetNotFound:
error_tripped = 1
compare_integers(1, error_tripped, 'squashed 4z aux for 5z orb') #TEST
df_basis_scf uggh {
assign he DEF2-QZVPP-JKFIT
}
print('[15] <<< forced JK for cc-pV5Z on HeNe >>>')
wert = psi4.core.BasisSet.build(hene, 'DF_BASIS_SCF', '', 'JKFIT', get_global_option('BASIS'))
compare_integers(169, wert.nbf(), 'nbf()') #TEST
compare_integers(241, wert.nao(), 'nao()') #TEST
compare_strings('UGGH', wert.name(), 'callby') #TEST
compare_strings('CC-PV5Z-JKFIT + DEF2-QZVPP-JKFIT', wert.blend(), 'blend') #TEST
hene.print_out()
# Basis Set: CC-PV5Z
# Blend: CC-PV5Z
# Number of shells: 15
# Number of basis function: 55
# Number of Cartesian functions: 70
# Spherical Harmonics?: true
# Max angular momentum: 4
# Basis Set: CC-PV5Z
# Blend: CC-PV5Z
# Number of shells: 21
# Number of basis function: 91
# Number of Cartesian functions: 126
# Spherical Harmonics?: true
# Max angular momentum: 5
# Basis Set: CC-PV5Z-RI
# Blend: CC-PV5Z-RI
# Number of shells: 21
# Number of basis function: 91
# Number of Cartesian functions: 126
# Spherical Harmonics?: true
# Max angular momentum: 5
# Basis Set: CC-PV5Z-RI
# Blend: CC-PV5Z-RI
# Number of shells: 39
# Number of basis function: 193
# Number of Cartesian functions: 287
# Spherical Harmonics?: true
# Max angular momentum: 6
# No HE
# Basis Set: CC-PV5Z-JKFIT
# Blend: CC-PV5Z-JKFIT
# Number of shells: 32
# Number of basis function: 146
# Number of Cartesian functions: 216
# Spherical Harmonics?: true
# Max angular momentum: 6
# Basis Set: DEF2-QZVPP-JKFIT
# Blend: DEF2-QZVPP-JKFIT
# Number of shells: 9
# Number of basis function: 23
# Number of Cartesian functions: 25
# Spherical Harmonics?: true
# Max angular momentum: 2
# Basis Set: DEF2-QZVPP-JKFIT
# Blend: DEF2-QZVPP-JKFIT
# Number of shells: 25
# Number of basis function: 77
# Number of Cartesian functions: 93
# Spherical Harmonics?: true
# Max angular momentum: 4
# Basis Set: DEF2-QZVPP-RI
# Blend: DEF2-QZVPP-RI
# Number of shells: 15
# Number of basis function: 47
# Number of Cartesian functions: 56
# Spherical Harmonics?: true
# Max angular momentum: 3
# Basis Set: DEF2-QZVPP-RI
# Blend: DEF2-QZVPP-RI
# Number of shells: 33
# Number of basis function: 141
# Number of Cartesian functions: 191
# Spherical Harmonics?: true
# Max angular momentum: 5
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