#!/usr/bin/env python
# Test: CO / cc-pvdz / Dirac-Coulomb Hamiltonian / CCSDT-3 / ext elec field = 0.01 au
import sys
import os
sys.path.append(os.path.join(os.path.dirname(__file__), '../../'))
from minitest import Test, Filter, execute, DIRAC_PATH
print('>>> ccsdt-3/CO/DC/F=0.01')
# external electric field F=0.01 is added at the integral
# transformation step (see TRA.inp)
execute(DIRAC_PATH + " --nobackup --noarch --inp=SCF --mol=CO-Cinfv --outcmo")
execute(DIRAC_PATH + " --nobackup --noarch --inp=TRA --mol=CO-Cinfv --incmo --get=\"MRCONEE MDCINT\"")
t_scf = Filter("Total SCF energy = ", -112.820480227131, 1e-8)
t_scf_ref = Filter("SCF reference energy = ", -112.819539718659, 1e-8)
t_mp2 = Filter("Total MP2 energy = ", -113.112174768284, 1e-8)
t_ccsdt3_corr = Filter("CCSDT-3 correlation energy = ", -0.311325279213, 1e-8)
t_ccsdt3 = Filter("Total CCSDT-3 energy = ", -113.130864997872, 1e-8)
Test("Cinfv", "input", filters=[t_scf,t_scf_ref,t_mp2,t_ccsdt3_corr,t_ccsdt3]).run()
execute("rm -rf DFCOEF MRCONEE* MDCINT* scratch")
execute("rm -rf HINT VINT* modelvectors* HEFF")
# Test: Ne atom / cc-pVTZ / Dirac-Coulomb Hamiltonian / CCSDT(1h,0p)
import sys
import os
sys.path.append(os.path.join(os.path.dirname(__file__), '../../'))
from minitest import Test, Filter, execute, DIRAC_PATH
print('>>> ccsdt 1h0p / Ne atom / DC')
execute(
DIRAC_PATH +
" --nobackup --noarch --inp=TRA --mol=Ne-Cinfv --get=\"MRCONEE MDCINT MDPROP\""
)
t_scf = Filter("Total SCF energy = ", -128.675592966117, 1e-8)
t_scf_ref = Filter("SCF reference energy = ", -128.675592966117, 1e-8)
t_mp2 = Filter("Total MP2 energy = ", -128.953125745628, 1e-8)
t_ccsdt_corr = Filter("CCSDT correlation energy = ", -0.283489980347, 1e-8)
t_ccsdt = Filter("Total CCSDT energy = ", -128.959082946465, 1e-8)
t_e1 = Filter("@ 1", 0.7794751304, 1e-8)
t_e2 = Filter("@ 2", 0.7831702396, 1e-8)
t_e3 = Filter("@ 3", 1.7792394091, 1e-8)
Test(
"Cinfv",
"input",
filters=[t_scf, t_scf_ref, t_mp2, t_ccsdt_corr, t_ccsdt, t_e1, t_e2,
t_e3]).run()
execute("rm -rf DFCOEF MDPROP* MRCONEE* MDCINT* scratch")
execute("rm -rf HINT VINT* modelvectors* HEFF")
import sys
import os
sys.path.append(os.path.join(os.path.dirname(__file__), '../../'))
from minitest import Test, Filter, execute, DIRAC_PATH
print('>>> C atom with X2cmmf+Gaunt')
dirac_inp = "TRA.inp"
dirac_mol = "C.mol"
execute(DIRAC_PATH + " --nobackup --noarch --inp=TRA --mol=" + dirac_mol +
" --get=\"MRCONEE MDCINT MDPROP\"")
t_scf = Filter("Total SCF energy = ", -36.422201451037, 1e-8)
t_scf_ref = Filter("SCF reference energy = ", -36.422201451037, 1e-8)
t_mp2 = Filter("Total MP2 energy = ", -36.490103660871, 1e-8)
t_ccsdt_corr = Filter("CCSD correlation energy = ", -0.096747321824, 1e-8)
t_ccsdt = Filter("Total CCSD energy = ", -36.518948772861, 1e-8)
t_e1 = Filter("@ 1", -1.3048364584, 1e-8)
t_e2 = Filter("@ 2", -1.3047707272, 1e-8)
t_e3 = Filter("@ 3", -1.3046401154, 1e-8)
t_e4 = Filter("@ 4", -1.2600070675, 1e-8)
t_e5 = Filter("@ 5", -1.2046505808, 1e-8)
Test("Dinfh",
"input",
filters=[
t_scf, t_scf_ref, t_mp2, t_ccsdt_corr, t_ccsdt, t_e1, t_e2, t_e3,
t_e4, t_e5
execute("mv MRCONEE MRCONEE-" + sym)
execute("mv MDCINT MDCINT-" + sym)
exc_energies = {}
exc_energies['real'] = [
-1.0814433294, -0.8090360638, -0.7169341316, -0.6878069165
]
exc_energies['realimag'] = [
-1.0821336765, -0.8087182315, -0.7159802151, -0.6865209284
]
exc_energies['imag'] = [
-1.0820083422, -0.8077867956, -0.7147328251, -0.6851998672
]
for sh in shifts:
t1_scf = Filter("Total SCF energy = ", -151.402195200361, 1e-7)
t1_mp2c = Filter("MP2 correlation energy = ", -0.170282605295, 1e-7)
t1_mp2 = Filter("Total MP2 energy = ", -151.572477805656, 1e-7)
t1_ccsd = Filter("CCSD correlation energy = ", -0.178257741307, 1e-7)
t1_e1 = Filter("@ 1", exc_energies[sh][0], 1e-7)
t1_e2 = Filter("@ 2", exc_energies[sh][1], 1e-7)
t1_e3 = Filter("@ 3", exc_energies[sh][2], 1e-7)
t1_e4 = Filter("@ 4", exc_energies[sh][3], 1e-7)
Test(
'shift type = %s' % sh,
"input-%s-%s" % (sym, sh),
filters=[t1_scf, t1_mp2, t1_mp2c, t1_ccsd, t1_e1, t1_e2, t1_e3,
t1_e4]).run()
execute("rm -rf HINT VINT*")
execute("rm -rf MRCONEE* MDCINT*")
print('>>> sector(0,2)/Hg/SOREP')
# all symmetries to be tested
symmetries = ['C1', 'C2', 'Cs', 'C2v', 'Ci', 'C2h', 'D2', 'D2h']
for sym in symmetries:
if sym == 'C1' or sym == 'C2' or sym == 'Cs' or sym == 'C2v' or sym == 'D2':
dirac_inp = "TRA.inp"
else:
dirac_inp = 'TRAi.inp'
dirac_mol = "Hg-%s.mol" % (sym)
execute(DIRAC_PATH + " --nobackup --noarch --inp=" + dirac_inp +
" --mol=" + dirac_mol + " --get=\"MRCONEE MDCINT MDPROP\"")
execute("mv MRCONEE MRCONEE-" + sym)
execute("mv MDCINT MDCINT-" + sym)
t1_scf = Filter("Total SCF energy = ", -152.230646138773693, 1e-7)
t1_mp2c = Filter("MP2 correlation energy = ", -0.148339079147, 1e-7)
t1_mp2 = Filter("Total MP2 energy = ", -152.378985217920, 1e-7)
t1_ccsd = Filter("CCSD correlation energy = ", -0.153561572006815, 1e-7)
t1_e1 = Filter("@ 1", -0.9994119373, 1e-7)
t1_e2 = Filter("@ 2", -0.8488692033, 1e-7)
t1_e3 = Filter("@ 3", -0.8395227548, 1e-7)
t1_e4 = Filter("@ 4", -0.8194611615, 1e-7)
t1_e5 = Filter("@ 5", -0.7277092060, 1e-7)
t1_e6 = Filter("@ 6", -0.6025352885, 1e-7)
t1_e7 = Filter("@ 7", -0.5910759351, 1e-7)
t1_e8 = Filter("@ 8", -0.5784400369, 1e-7)
t1_e9 = Filter("@ 9", -0.5451863419, 1e-7)
t1_e10 = Filter("@ 10", -0.4868173364, 1e-7)
Test(sym,
"input-%s" % (sym),
print('>>> ccsdt_0h3p/N/DC')
# all symmetries to be tested
#symmetries = ['C1', 'Cs', 'C2v', 'Cinfv']
symmetries = ['Cinfv']
for sym in symmetries:
dirac_inp = "TRA.inp"
dirac_mol = "N-%s.mol" % (sym)
# external electric field F=0.1 is added at the integral
# transformation step (see TRA.inp)
execute(DIRAC_PATH + " --nobackup --noarch --inp=TRA --mol=" + dirac_mol + " --get=\"MRCONEE MDCINT MDPROP\"")
t_scf = Filter("Total SCF energy = ", -51.112804314799, 1e-8)
t_scf_ref = Filter("SCF reference energy = ", -51.112804314799, 1e-8)
t_mp2 = Filter("Total MP2 energy = ", -51.170316413270, 1e-8)
t_ccsdt_corr = Filter("CCSDT correlation energy = ", -0.092403121926, 1e-8)
t_ccsdt = Filter("Total CCSDT energy = ", -51.205207436725, 1e-8)
t_e1 = Filter("@ 1", -3.3529452210, 1e-7)
t_e2 = Filter("@ 2", -3.2609492206, 1e-7)
t_e3 = Filter("@ 3", -3.2609358711, 1e-7)
t_e4 = Filter("@ 4", -3.2140440891, 1e-7)
t_e5 = Filter("@ 5", -3.2140249310, 1e-7)
Test(sym, "input", filters=[t_scf,t_scf_ref,t_mp2,t_ccsdt_corr,t_ccsdt,t_e1,t_e2,t_e3,t_e4,t_e5]).run()
execute("cp input.test.out input-%s.test.out" % (sym))
execute("rm -rf MRCONEE* MDCINT* MDPROP* DFCOEF* scratch")
execute("rm -rf HINT VINT* modelvectors* HEFF")
import sys
import os
sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from minitest import Test, Filter, execute, DIRAC_PATH
DIATOMIC_PATH = "expt_diatomic.x"
print('>>> diatomic vib-rot levels')
# AcOH+ molecule: Frank-Condon factors
acoh_filters = [
Filter("$ 0 0 0 0",
[327.5900, 7607.4633, 7279.8734, None, 0.889149],
[1e-4, 1e-4, 1e-4, None, 1e-6]),
Filter("$ 0 0 1 0",
[979.7793, 7607.4633, 6627.6841, None, 0.105888],
[1e-4, 1e-4, 1e-4, None, 1e-6]),
Filter("$ 0 0 2 0",
[1628.1902, 7607.4633, 5979.2731, None, 0.004855],
[1e-4, 1e-4, 1e-4, None, 1e-6]),
Filter("$ 0 0 3 0",
[2273.1511, 7607.4633, 5334.3122, None, 0.000107],
[1e-4, 1e-4, 1e-4, None, 1e-6])
]
Test('AcOH+ linear Frank-Condon factors',
"AcOH+_FCF.inp",
acoh_filters,
binary=DIATOMIC_PATH).run()
# Test: H2O+ ion / cc-pVTZ / non-relativistic Hamiltonian / sector (1h,0p)
# FSCC scheme: H2O -> H2O+
import sys
import os
sys.path.append(os.path.join(os.path.dirname(__file__), '../../'))
from minitest import Test, Filter, execute
print('>>> sector(1,0)/H2O->H2O+/cc-pVTZ/nonrel')
dirac_mol = "H2O-C2v.mol"
dirac_inp = "TRA.inp"
execute("pam --nobackup --noarch --inp=" + dirac_inp + " --mol=" + dirac_mol +
" --get=\"MRCONEE MDCINT\"")
t1_scf = Filter("Total SCF energy = ", -76.057114619775, 1e-7)
t1_mp2c = Filter("MP2 correlation energy = ", -0.275116992297, 1e-7)
t1_mp2 = Filter("Total MP2 energy = ", -76.332231612072, 1e-7)
t1_ccsd = Filter("CCSD correlation energy = ", -0.280866129199, 1e-7)
t1_e1 = Filter("@ 1", 0.4557505780, 1e-7)
t1_e2 = Filter("@ 2", 0.5376795920, 1e-7)
t1_e3 = Filter("@ 3", 0.6919460871, 1e-7)
t1_e4 = Filter("@ 4", 1.2211489399, 1e-7)
Test("H2O -> H2O+",
"input",
filters=[t1_scf, t1_mp2, t1_mp2c, t1_ccsd, t1_e1, t1_e2, t1_e3,
t1_e4]).run()
execute("rm -rf MRCONEE MDCINT")
execute("rm -rf HINT VINT* modelvectors* HEFF")
# Test: diatomic molecules / N2 / relativistic (4c)
import sys
import os
sys.path.append(os.path.join(os.path.dirname(__file__), '../../..'))
from minitest import Test, Filter, execute, DIRAC_PATH
print('>>> diatomic/N2/relativistic(4c)')
# all symmetries to be tested
symmetries = ['C1', 'Ci', 'Cs', 'C2', 'C2v', 'D2', 'D2h', 'Cinfv', 'Dinfh']
for sym in symmetries:
dirac_inp = "TRA.inp"
if sym == 'Ci' or sym == 'D2h' or sym == 'Dinfh':
dirac_inp = "TRAi.inp"
dirac_mol = "N2-%s.mol" % (sym)
execute(DIRAC_PATH + " --nobackup --noarch --inp=" + dirac_inp +
" --mol=" + dirac_mol + " --get=\"MRCONEE MDCINT\"")
execute("mv MRCONEE MRCONEE-" + sym)
execute("mv MDCINT MDCINT-" + sym)
t1_scf = Filter("Total SCF energy = ", -109.016414945143367, 1e-7)
t1_mp2c = Filter("MP2 correlation energy = ", -0.310687969731266, 1e-7)
t1_mp2 = Filter("Total MP2 energy = ", -109.327102914874629, 1e-7)
t1_mp2 = Filter("CCSD correlation energy = ", -0.313141436233609, 1e-7)
Test(sym, "input-%s" % (sym), filters=[t1_scf, t1_mp2, t1_mp2c]).run()
execute("rm -rf MRCONEE* MDCINT*")
execute("rm -rf HINT VINT*")
# Test: Be atom / cc-pvdz / Dirac-Coulomb Hamiltonian / CCSDT / ext elec field = 0.1 au
import sys
import os
sys.path.append(os.path.join(os.path.dirname(__file__), '../../'))
from minitest import Test, Filter, execute, DIRAC_PATH
print('>>> ccsdt/Be/DC/F=0.1')
# external electric field F=0.1 is added at the integral
# transformation step (see TRA.inp)
execute(DIRAC_PATH + " --nobackup --noarch --inp=SCF --mol=Be-Cinfv --outcmo")
execute(
DIRAC_PATH +
" --nobackup --noarch --inp=TRA --mol=Be-Cinfv --incmo --get=\"MRCONEE MDCINT MDPROP\""
)
t_scf = Filter("Total SCF energy = ", -14.575193658320, 1e-8)
t_scf_ref = Filter("SCF reference energy = ", -14.575193658320, 1e-8)
t_mp2 = Filter("Total MP2 energy = ", -14.751448609516, 1e-8)
t_ccsdt_corr = Filter("CCSDT correlation energy = ", -0.217623782329, 1e-8)
t_ccsdt = Filter("Total CCSDT energy = ", -14.792817440649, 1e-8)
Test("Cinfv",
"input",
filters=[t_scf, t_scf_ref, t_mp2, t_ccsdt_corr, t_ccsdt]).run()
execute("rm -rf DFCOEF MDPROP* MRCONEE* MDCINT* scratch")
execute("rm -rf HINT VINT* modelvectors* HEFF")
import sys
import os
sys.path.append(os.path.join(os.path.dirname(__file__), '../'))
from minitest import Test, Filter, execute, DIRAC_PATH
print('>>> fs-ccsdt-1\' in 0h1p 0h2p sectors (Ne6+,Ne5+,Ne4+)')
# Hartree-Fock and integral transformation
dirac_inp = "TRA.inp"
dirac_mol = "Ne.mol"
execute(DIRAC_PATH + " --nobackup --noarch --inp=" + dirac_inp + " --mol=" +
dirac_mol + " --get=\"MRCONEE MDCINT\"")
t1_scf = Filter("Total SCF energy = ", -110.087095488765, 1e-8)
t1_ccsdt1_corr = Filter("CCSDT-1b correlation energy = ", -0.145396194221,
1e-8)
t1_ccsdt1 = Filter("Total CCSDT-1b energy = ", -110.232491682986, 1e-8)
t1_ccsdt1_ea = Filter("@ 1 ", -5.7977858157, 1e-7) # for 0h1p sector
t1_ccsdt1_e1 = Filter("@ 1", -10.4350666261, 1e-7) # for 0h2p sector
t1_ccsdt1_e2 = Filter("@ 2", -10.2980224182, 1e-7)
t1_ccsdt1_e3 = Filter("@ 3", -10.1513903113, 1e-7)
# I. All diagrams are stored in RAM
# I.1. 0h0p and 0h1p sectors
Test("0h0p+0h1p",
"input_0h0p_0h1p",
filters=[t1_scf, t1_ccsdt1_corr, t1_ccsdt1,
t1_ccsdt1_ea]).run("--no-clean")
# I.2. 0h2p sector; reuse amplitudes from 0h0p and 0h1p
import sys
import os
sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from minitest import Test, Filter, execute, DIRAC_PATH
print('>>> sector 0h3p')
# Test 1. Ne ions. Source: Kaldor & Hughes, CPL 204, 339 (1993)
# Model: CCSD; basis set: ANO-RCC restricted to [7s7p4d3f]
# Ne6+ (0h0p) -> Ne5+ (0h1p) -> Ne4+ (0h2p) -> Ne3+ (0h3p)
dirac_inp = "TRA_Ne.inp"
dirac_mol = "Ne.mol"
execute(DIRAC_PATH + " --nobackup --noarch --inp=" + dirac_inp + " --mol=" +
dirac_mol + " --get=\"MRCONEE MDCINT\"")
t1_scf = Filter("Total SCF energy = ", -110.087095488765, 1e-7)
t1_mp2c = Filter("MP2 correlation energy = ", -0.093665954790, 1e-7)
t1_mp2 = Filter("Total MP2 energy = ", -110.180761443555, 1e-7)
t1_ccsd = Filter("CCSD correlation energy = ", -0.144802800029, 1e-7)
t1_e1 = Filter("@ 1", -13.9987584068, 1e-7)
t1_e2 = Filter("@ 2", -13.8107014573, 1e-7)
t1_e3 = Filter("@ 3", -13.7284078845, 1e-7)
t1_ip3 = Filter("Ionization potential wrt reference state =", 13.998758406754,
1e-7)
Test('Ne6+/Ne5+/Ne4+/Ne3+/NR/C2v',
"input-Ne",
filters=[t1_scf, t1_mp2, t1_mp2c, t1_ccsd, t1_e1, t1_e2, t1_e3,
t1_ip3]).run()
execute("rm -rf MRCONEE* MDCINT* scratch")
execute("rm -rf HINT VINT*")
#!/usr/bin/env python
# Test: high-spin openshell CC calculation (sector 0h0p)
import sys
import os
sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from minitest import Test, Filter, execute, DIRAC_PATH
print('>>> highspin/O2 triplet')
dirac_inp = "TRA.inp"
dirac_mol = "O2.mol"
execute(DIRAC_PATH + " --nobackup --noarch --inp=" + dirac_inp + " --mol=" + dirac_mol + " --get=\"MRCONEE MDCINT\"")
t1_scf_read = Filter("Total SCF energy = ", -149.686661451845, 1e-7)
t1_scf_recalc = Filter("SCF reference energy = ", -149.718144633814, 1e-7)
t1_mp2_corr = Filter("MP2 correlation energy = ", -0.383061310628, 1e-7)
t1_mp2_total = Filter("Total MP2 energy = ", -150.101205944442, 1e-7)
t1_ccsd_corr = Filter("CCSD correlation energy = ", -0.366958682628, 1e-7)
t1_ccsd_total = Filter("Total CCSD energy = ", -150.085103316442, 1e-7)
Test('O2 high spin CCSD (triplet)', "input", filters=[t1_scf_read,t1_mp2_total,t1_mp2_corr,t1_ccsd_corr,t1_ccsd_total,t1_scf_recalc]).run()
# cleanup
execute("rm -rf HINT VINT*")
execute("rm -rf MRCONEE* MDCINT* scratch")
#!/usr/bin/env python
# Test: diatomic molecules / CO / relativistic
import sys
import os
sys.path.append(os.path.join(os.path.dirname(__file__), '../..'))
from minitest import Test, Filter, execute, DIRAC_PATH
print('>>> diatomic/CO/relativistic/x2cmmf+gaunt')
# all symmetries to be tested
symmetries = ['C1', 'Cs', 'C2', 'C2v', 'Cinfv']
for sym in symmetries:
dirac_inp = "TRA.inp"
dirac_mol = "CO-%s.mol" % (sym)
execute(DIRAC_PATH + " --nobackup --noarch --inp=" + dirac_inp +
" --mol=" + dirac_mol + " --get=\"MRCONEE MDCINT\"")
execute("mv MRCONEE MRCONEE-" + sym)
execute("mv MDCINT MDCINT-" + sym)
t1_scf = Filter("Total SCF energy = ", -112.809800818586581, 1e-7)
t1_mp2c = Filter("MP2 correlation energy = ", -0.290870697384259, 1e-7)
t1_mp2 = Filter("Total MP2 energy = ", -113.100671515970845, 1e-7)
t1_mp2 = Filter("CCSD correlation energy = ", -0.298104018955749, 1e-7)
Test(sym, "input-%s" % (sym), filters=[t1_scf, t1_mp2, t1_mp2c]).run()
execute("rm -rf MRCONEE* MDCINT*")
execute("rm -rf HINT VINT*")
#symmetries = ['C1', 'Cs', 'C2v', 'Cinfv']
#symmetries = ['Cs', 'Cinfv']
symmetries = ['Cinfv']
for sym in symmetries:
dirac_inp = "TRA.inp"
dirac_mol = "C-%s.mol" % (sym)
# external electric field F=0.1 is added at the integral
# transformation step (see TRA.inp)
execute(DIRAC_PATH + " --nobackup --noarch --inp=SCF --mol=" + dirac_mol +
" --outcmo")
execute(DIRAC_PATH + " --nobackup --noarch --inp=TRA --mol=" + dirac_mol +
" --incmo --get=\"MRCONEE MDCINT MDPROP\"")
t_scf = Filter("Total SCF energy = ", -36.423980694324, 1e-8)
t_scf_ref = Filter("SCF reference energy = ", -36.423980694324, 1e-8)
t_mp2 = Filter("Total MP2 energy = ", -36.490822352282, 1e-8)
t_ccsdt_corr = Filter("CCSDT correlation energy = ", -0.099105449665, 1e-8)
t_ccsdt = Filter("Total CCSDT energy = ", -36.523086143989, 1e-8)
t_e1 = Filter("@ 1", -0.9010908606, 1e-8)
t_e2 = Filter("@ 2", -0.8999174953, 1e-8)
t_e3 = Filter("@ 3", -0.8997145388, 1e-8)
Test(sym,
"input",
filters=[
t_scf, t_scf_ref, t_mp2, t_ccsdt_corr, t_ccsdt, t_e1, t_e2, t_e3
]).run()
execute("cp input.test.out input-%s.test.out" % (sym))
execute("rm -rf MRCONEE* MDCINT* MDPROP* DFCOEF* scratch")
sys.path.append(os.path.join(os.path.dirname(__file__), '../../'))
from minitest import Test, Filter, execute, DIRAC_PATH
print('>>> sector(0,2)/LiNa/4c')
# all symmetries to be tested
symmetries = ['C1', 'Cs', 'C2', 'C2v', 'Cinfv']
for sym in symmetries:
dirac_inp = "TRA.inp"
dirac_mol = "LiNa-%s.mol" % (sym)
execute(DIRAC_PATH + " --nobackup --noarch --inp=" + dirac_inp +
" --mol=" + dirac_mol + " --get=\"MRCONEE MDCINT MDPROP\"")
execute("mv MRCONEE MRCONEE-" + sym)
execute("mv MDCINT MDCINT-" + sym)
t1_scf = Filter("Total SCF energy = ", -168.786710818500950, 1e-7)
t1_mp2c = Filter("MP2 correlation energy = ", -0.011109273875, 1e-7)
t1_mp2 = Filter("Total MP2 energy = ", -168.797820092375, 1e-7)
t1_ccsd = Filter("CCSD correlation energy = ", -0.012008755284061, 1e-7)
t1_e1 = Filter("@ 1", -0.6378487411, 1e-7)
t1_e2 = Filter("@ 2", -0.5939084547, 1e-7)
t1_e3 = Filter("@ 3", -0.5939084194, 1e-7)
t1_e4 = Filter("@ 4", -0.5938671497, 1e-7)
t1_e5 = Filter("@ 5", -0.5938258273, 1e-7)
t1_e6 = Filter("@ 6", -0.5742603945, 1e-7)
t1_e7 = Filter("@ 7", -0.5742603817, 1e-7)
t1_e8 = Filter("@ 8", -0.5128750942, 1e-7)
t1_e9 = Filter("@ 9", -0.4955825337, 1e-7)
t1_e10 = Filter("@ 10", -0.4955825118, 1e-7)
t1_e11 = Filter("@ 11", -0.4940053034, 1e-7)
t1_e12 = Filter("@ 12", -0.4851803949, 1e-7)
print('>>> sector(1,1)/Ne/nonrel')
# all symmetries to be tested
symmetries = [
'C1', 'C2', 'Cs', 'C2v', 'Ci', 'C2h', 'D2', 'D2h', 'Cinfv', 'Dinfh'
]
for sym in symmetries:
if sym == 'C1' or sym == 'C2' or sym == 'Cs' or sym == 'C2v' or sym == 'D2' or sym == 'Cinfv':
dirac_inp = "TRA.inp"
else:
dirac_inp = 'TRAi.inp'
dirac_mol = "Ne-%s.mol" % (sym)
execute(DIRAC_PATH + " --nobackup --noarch --inp=" + dirac_inp +
" --mol=" + dirac_mol + " --get=\"MRCONEE MDCINT\"")
t1_scf = Filter("Total SCF energy = ", -128.52777688911166, 1e-7)
t1_mp2c = Filter("MP2 correlation energy = ", -0.270756916860, 1e-7)
t1_mp2 = Filter("Total MP2 energy = ", -128.798533805971, 1e-7)
t1_ccsd = Filter("CCSD correlation energy = ", -0.271995247737, 1e-7)
t1_e1 = Filter("@ 1", 0.0000000000, 1e-7)
t1_e2 = Filter("@ 2", 0.6046595005, 1e-7)
t1_e3 = Filter("@ 3", 0.6107148345, 1e-7)
t1_e4 = Filter("@ 4", 0.6674738228, 1e-7)
t1_e5 = Filter("@ 5", 0.6770335172, 1e-7)
t1_e6 = Filter("@ 6", 0.6801407839, 1e-7)
t1_e7 = Filter("@ 7", 0.6815529646, 1e-7)
t1_e8 = Filter("@ 8", 0.6815831430, 1e-7)
t1_e9 = Filter("@ 9", 0.6938805723, 1e-7)
Test(sym,
"input",
filters=[