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from __future__ import print_function
import psi4
from psi4.driver import qcdb
#! 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
psi4.set_output_file("output.dat", False)
mymol = psi4.geometry("""
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
""")
psi4.set_options({'basis': 'cc-pvdz'})
print('[1] <<< uniform cc-pVDZ >>>')
wert = psi4.core.BasisSet.build(mymol, 'BASIS', psi4.core.get_global_option('BASIS'))
psi4.compare_strings('CC-PVDZ', psi4.core.get_global_option('BASIS'), 'name') #TEST
psi4.compare_integers(38, wert.nbf(), 'nbf()') #TEST
psi4.compare_integers(40, wert.nao(), 'nao()') #TEST
psi4.compare_strings('c2v', mymol.schoenflies_symbol(), 'symm') #TEST
psi4.compare_strings('CC-PVDZ', wert.name(), 'callby') #TEST
psi4.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', psi4.core.get_global_option('BASIS'))
psi4.compare_integers(140, wert.nbf(), 'nbf()') #TEST
psi4.compare_integers(162, wert.nao(), 'nao()') #TEST
psi4.compare_strings('c2v', mymol.schoenflies_symbol(), 'symm') #TEST
psi4.compare_strings('(CC-PVDZ AUX)', wert.name(), 'callby') #TEST
psi4.compare_strings('CC-PVDZ-RI', wert.blend(), 'blend') #TEST
mymol.print_out()
print('[3] <<< cc-pVDZ w/ aug-cc-pVDZ on C >>>')
psi4.basis_helper("""
assign cc-pvdz
assign c aug-cc-pvdz
""", name='dz_PLUS')
wert = psi4.core.BasisSet.build(mymol, 'BASIS', psi4.core.get_global_option('BASIS'))
psi4.compare_integers(47, wert.nbf(), 'nbf()') #TEST
psi4.compare_integers(50, wert.nao(), 'nao()') #TEST
psi4.compare_strings('c2v', mymol.schoenflies_symbol(), 'symm') #TEST
psi4.compare_strings('DZ_PLUS', wert.name(), 'callby') #TEST
psi4.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', psi4.core.get_global_option('BASIS'))
mymol.print_out()
wert.print_out()
psi4.compare_integers(156, wert.nbf(), 'nbf()') #TEST
psi4.compare_integers(182, wert.nao(), 'nao()') #TEST
psi4.compare_strings('c2v', mymol.schoenflies_symbol(), 'symm') #TEST
psi4.compare_strings('(DZ_PLUS AUX)', wert.name(), 'callby') #TEST
psi4.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 >>>')
psi4.basis_helper("""
assign cc-pvdz
assign c aug-cc-pvdz
assign h_r aug-cc-pvdz
""",
name='dz_PLUSplus',
key='BASis')
wert = psi4.core.BasisSet.build(mymol, 'BASIS', psi4.core.get_global_option('BASIS'))
psi4.compare_strings('DZ_PLUSPLUS', psi4.core.get_global_option('BASIS'), 'name') #TEST
psi4.compare_integers(51, wert.nbf(), 'nbf()') #TEST
psi4.compare_integers(54, wert.nao(), 'nao()') #TEST
psi4.compare_strings('cs', mymol.schoenflies_symbol(), 'symm') #TEST
psi4.compare_strings('DZ_PLUSPLUS', wert.name(), 'callby') #TEST
psi4.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) >>>')
psi4.basis_helper("""
assign h cc-pvdz-ri
""",
name='dz_PLUSplusRI',
key='df_basis_mp2')
wert = psi4.core.BasisSet.build(mymol, 'DF_BASIS_MP2', psi4.core.get_global_option('DF_BASIS_MP2'), 'RIFIT', psi4.core.get_global_option('BASIS'))
mymol.print_out()
psi4.compare_integers(156, wert.nbf(), 'nbf()') #TEST
psi4.compare_integers(182, wert.nao(), 'nao()') #TEST
psi4.compare_strings('cs', mymol.schoenflies_symbol(), 'symm') #TEST
psi4.compare_strings('DZ_PLUSPLUSRI', wert.name(), 'callby') #TEST
psi4.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 >>>')
psi4.basis_helper("""
assign cc-pvdz
assign c aug-cc-pvdz
assign h aug-cc-pvdz
""",
name = 'dz_PLUSplusplus')
wert = psi4.core.BasisSet.build(mymol, 'BASIS', psi4.core.get_global_option('BASIS'))
psi4.compare_integers(55, wert.nbf(), 'nbf()') #TEST
psi4.compare_integers(58, wert.nao(), 'nao()') #TEST
psi4.compare_strings('c2v', mymol.schoenflies_symbol(), 'symm') #TEST
psi4.compare_strings('DZ_PLUSPLUSPLUS', wert.name(), 'callby') #TEST
psi4.compare_strings('AUG-CC-PVDZ + CC-PVDZ', wert.blend(), 'blend') #TEST
mymol.print_out()
print('[8] <<< JKFIT (default) >>>')
wert = psi4.core.BasisSet.build(mymol, 'DF_BASIS_SCF', '', 'JKFIT', psi4.core.get_global_option('BASIS'))
psi4.compare_integers(220, wert.nbf(), 'nbf()') #TEST
psi4.compare_integers(252, wert.nao(), 'nao()') #TEST
psi4.compare_strings('c2v', mymol.schoenflies_symbol(), 'symm') #TEST
psi4.compare_strings('(DZ_PLUSPLUSPLUS AUX)', wert.name(), 'callby') #TEST
psi4.compare_strings('AUG-CC-PVDZ-JKFIT + CC-PVDZ-JKFIT', wert.blend(), 'blend') #TEST
mymol.print_out()
psi4.set_options({'basis': 'aug-cc-pvdz'})
print('[9] <<< aug-cc-pVDZ >>>')
wert = psi4.core.BasisSet.build(mymol, 'BASIS', psi4.core.get_global_option('BASIS'))
psi4.compare_integers(64, wert.nbf(), 'nbf()') #TEST
psi4.compare_integers(68, wert.nao(), 'nao()') #TEST
psi4.compare_strings('c2v', mymol.schoenflies_symbol(), 'symm') #TEST
psi4.compare_strings('AUG-CC-PVDZ', wert.name(), 'callby') #TEST
psi4.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', psi4.core.get_global_option('BASIS'))
psi4.compare_integers(236, wert.nbf(), 'nbf()') #TEST
psi4.compare_integers(272, wert.nao(), 'nao()') #TEST
psi4.compare_strings('c2v', mymol.schoenflies_symbol(), 'symm') #TEST
psi4.compare_strings('(AUG-CC-PVDZ AUX)', wert.name(), 'callby') #TEST
psi4.compare_strings('AUG-CC-PVDZ-JKFIT', wert.blend(), 'blend') #TEST
mymol.print_out()
mymol2 = psi4.geometry("""
0 2
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
""")
psi4.set_options({'basis': 'dz_plusplusplus'})
print('[11] <<< cc-pVDZ w/ aug-cc-pVDZ on C, H >>>')
wert = psi4.core.BasisSet.build(mymol2, 'BASIS', psi4.core.get_global_option('BASIS'))
psi4.compare_integers(64, wert.nbf(), 'nbf()') #TEST
psi4.compare_integers(67, wert.nao(), 'nao()') #TEST
psi4.compare_strings('cs', mymol2.schoenflies_symbol(), 'symm') #TEST
psi4.compare_strings('DZ_PLUSPLUSPLUS', wert.name(), 'callby') #TEST
psi4.compare_strings('AUG-CC-PVDZ + CC-PVDZ', wert.blend(), 'blend') #TEST
mymol2.print_out()
hene = psi4.geometry("""
He
Ne 1 2.0
""")
psi4.basis_helper("""
assign cc-pv5z
""", name='disguised5z')
psi4.core.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', psi4.core.get_global_option('BASIS'))
hene.print_out()
psi4.compare_integers(146, wert.nbf(), 'nbf()') #TEST
psi4.compare_integers(196, wert.nao(), 'nao()') #TEST
psi4.compare_strings('DISGUISED5Z', wert.name(), 'callby') #TEST
psi4.compare_strings('CC-PV5Z', wert.blend(), 'blend') #TEST
print('[13] <<< RI for cc-pV5Z on HeNe >>>')
wert = psi4.core.BasisSet.build(hene, 'DF_BASIS_MP2', '', 'RIFIT', psi4.core.get_global_option('BASIS'))
hene.print_out()
psi4.compare_integers(284, wert.nbf(), 'nbf()') #TEST
psi4.compare_integers(413, wert.nao(), 'nao()') #TEST
psi4.compare_strings('(DISGUISED5Z AUX)', wert.name(), 'callby') #TEST
psi4.compare_strings('CC-PV5Z-RI', wert.blend(), 'blend') #TEST
print('[14] <<< impossible JK for cc-pV5Z on HeNe >>>')
error_tripped = 0
try:
wert = psi4.core.BasisSet.build(hene, 'DF_BASIS_SCF', '', 'JKFIT', psi4.core.get_global_option('BASIS'))
except qcdb.BasisSetNotFound:
error_tripped = 1
psi4.compare_integers(1, error_tripped, 'squashed 4z aux for 5z orb') #TEST
psi4.basis_helper(key='df_basis_scf', name='uggh', block="""
assign he DEF2-QZVPP-JKFIT
""")
hene.print_out()
print('[15] <<< forced JK for cc-pV5Z on HeNe >>>')
wert = psi4.core.BasisSet.build(hene, 'DF_BASIS_SCF', '', 'JKFIT', psi4.core.get_global_option('BASIS'))
psi4.compare_integers(169, wert.nbf(), 'nbf()') #TEST
psi4.compare_integers(241, wert.nao(), 'nao()') #TEST
psi4.compare_strings('UGGH', wert.name(), 'callby') #TEST
psi4.compare_strings('CC-PV5Z-JKFIT + DEF2-QZVPP-JKFIT', wert.blend(), 'blend') #TEST
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