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Copy pathCoreExt_Test_4C.py
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CoreExt_Test_4C.py
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import copy
from pyscf import tools
import pyscf
import Util_CoreExt
Mole_Geometry = {
"SiH4": '''
Si 0.000000 0.000000 0.000000
H 0.854400 0.854400 0.854400
H -0.854400 -0.854400 0.854400
H -0.854400 0.854400 -0.854400
H 0.854400 -0.854400 -0.854400
''',
"PH3": '''
P 0.00000000 0.59312580 0.76512855
H 1.02732402 0.00000000 0.00000000
H 0.00000000 1.77937741 0.00000000
H -1.02732402 0.00000000 0.00000000
''',
"H2S": '''
S 0.000000 0.000000 -0.1855710
H 0.000000 0.9608222 0.7422841
H 0.000000 -0.9608222 0.7422841
''',
"HCl": '''
Cl 0.000000 0.000000 0.000000
H 0.000000 0.000000 1.274400
''',
}
##### GEOMETRY OPTIMIZED VIA B3LYP aug-ccpvtz in Bohr #####
Mole_Geometry_Bohr = {
"SiH4": '''
Si -1.53358317e-13 4.83937748e-13 -4.36697869e-13
H 1.61747223e+00 1.61747223e+00 1.61747223e+00
H -1.61747223e+00 -1.61747223e+00 1.61747223e+00
H -1.61747223e+00 1.61747223e+00 -1.61747223e+00
H 1.61747223e+00 -1.61747223e+00 -1.61747223e+00
''',
"PH3": '''
P 8.31537687e-14 1.12084654e+00 1.44917485e+00
H 1.95612313e+00 -8.52643878e-03 -1.09740995e-03
H -1.53388980e-13 3.37958764e+00 -1.09662522e-03
H -1.95612313e+00 -8.52643878e-03 -1.09740995e-03
''',
"H2S": '''
S 0. 0. -0.35232488
H 0. 1.83662056 1.40353691
H 0. -1.83662056 1.40353691
''',
"HCl": '''
Cl 0. 0. -0.00868048
H 0. 0. 2.41694745
''',
}
BASIS = [
"aug-cc-pVDZ-DK",
"aug-cc-pVTZ-DK",
"unc-aug-cc-pVDZ-DK",
"unc-aug-cc-pVTZ-DK",
]
basis_test = "cc-pVDZ"
#### describe the task ####
def _get_gt_nsegment(mol, cas_orb):
"""Get the nsegment for the ground state
"""
nocc = mol.nelectron // 2
nsegment = "0 %d %d %d %d 0" % (
nocc-cas_orb[0], cas_orb[0], cas_orb[1], mol.nao - nocc - cas_orb[1])
return nsegment
def _dump_FCIDUMP(mol, hf, filename, with_breit=False):
# n2c = hf.mo_coeff.shape[1] // 2
# mo = copy.deepcopy(hf.mo_coeff)
# orbsym = pyscf.symm.label_orb_symm(mol, mol.irrep_id, mol.symm_orb, mo)
# tools.fcidump.from_mo(mol, filename, mo, orbsym)
from Util_Rela4C import FCIDUMP_Rela4C
FCIDUMP_Rela4C(mol, hf, with_breit=with_breit, filename=filename, mode="outcore")
Vert_Ext = {
"SiH4": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 4],
},
"Si1s": {
"loc": [0, 1],
"cas": [4, 4],
"task": "0 0 1 1",
"type": "Si1s",
},
},
"PH3": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 4],
},
"P1s": {
"loc": [0, 1],
"cas": [4, 5],
"task": "0 0 2 1 1 0 1 1 1",
"type": "P1s",
},
},
"H2S": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 4],
},
"S1s": {
"loc": [0, 1],
"cas": [4, 4],
# "task": "0 0 1 1 0 3 1 1 2 0 1 1 2 3 1 1", # seems to be problematic
"task": "0 0 3 1 1 1 0 2 1 1 0 3 2 1 1",
"type": "S1s",
},
},
"HCl": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 4],
},
"Cl1s": {
"loc": [0, 1],
"cas": [4, 4],
# "task": "0 0 2 1 1 0 2 1 1 0 3 1 1 2 0 2 1 1 2 2 1 1 2 3 1 1",
"task": "0 0 2 1 1 0 2 1 1 0 3 1 1",
"type": "Cl1s",
},
},
}
def _Generate_InputFile_SiCI(File,
Segment,
nelec_val,
rotatemo=0, # HF orbitals!
cmin=0.0,
perturbation=1,
dumprdm=0,
relative=0,
Task=None,
tol=1e-8,
selection=1
):
"""Generate the input file
"""
with open(File, "w") as f:
f.write("nsegment=%s\n" % Segment)
f.write("nvalelec=%d\n" % nelec_val)
f.write("rotatemo=%d\n" % rotatemo)
f.write("cmin=%s\n" % cmin)
f.write("perturbation=%d 0\n" % perturbation)
f.write("dumprdm=%d\n" % dumprdm)
f.write("relative=%d\n" % relative)
f.write("task=%s\n" % Task)
f.write("etol=%e\n" % tol)
f.write("selection=%d\n" % selection)
CMIN = "1e-4"
from pyscf import scf
if __name__ == "__main__":
### test the vert ext ###
for mole, info in Vert_Ext.items():
# if mole != "H2S":
# continue
for basis in BASIS:
mol = pyscf.gto.M(
verbose=10,
atom=Mole_Geometry_Bohr[mole],
basis=basis,
spin=0,
charge=0,
symmetry=True,
unit="Bohr",
)
mol.build()
if mol.groupname == "Dooh":
mol.symmetry = "D2h"
mol.build()
elif mol.groupname == "Coov":
mol.symmetry = "C2v"
mol.build()
######## Run 4C with Coulomb Only ########
mf = scf.dhf.RDHF(mol)
mf.conv_tol = 1e-10
mf.kernel()
n2c = mf.mo_coeff.shape[1] // 2
print(mf.mo_energy[n2c:])
for task, subinfo in info.items():
if task == "gt":
_dump_FCIDUMP(mol, mf, "FCIDUMP_%s_gt_%s_Vert" %
(mole, basis))
# generate the input file
_Generate_InputFile_SiCI(
"input_%s_gt_%s_Vert" % (mole, basis),
_get_gt_nsegment(mol, subinfo["cas"]),
subinfo["cas"][0] * 2,
Task=subinfo["task"],
cmin=CMIN,
)
else:
res = Util_CoreExt._dump_CoreExt_FCIDUMP(
mol, mf, [subinfo], "FCIDUMP_Vert_%s_%s_" % (mole, basis), Rela4C=True)
nsegment = res[0]["nsegment"]
ncore = subinfo["loc"][1] - subinfo["loc"][0]
_Generate_InputFile_SiCI(
"input_%s_%s_%s_Vert" % (
mole, subinfo["type"], basis),
nsegment,
subinfo["cas"][0] * 2 + ncore * 2,
Task=subinfo["task"],
cmin=CMIN,
)
######## Run 4C with Breit Only ########
mf.with_breit = True
mf.kernel()
print(mf.mo_energy[n2c:])
for task, subinfo in info.items():
if task == "gt":
_dump_FCIDUMP(mol, mf, "FCIDUMP_%s_gt_%s_Vert_Breit" %
(mole, basis))
# generate the input file
_Generate_InputFile_SiCI(
"input_%s_gt_%s_Vert" % (mole, basis),
_get_gt_nsegment(mol, subinfo["cas"]),
subinfo["cas"][0] * 2,
Task=subinfo["task"],
cmin=CMIN,
)
else:
res = Util_CoreExt._dump_CoreExt_FCIDUMP(
mol, mf, [subinfo], "FCIDUMP_Vert_%s_%s_Breit_" % (mole, basis), Rela4C=True)
nsegment = res[0]["nsegment"]
ncore = subinfo["loc"][1] - subinfo["loc"][0]
_Generate_InputFile_SiCI(
"input_%s_%s_%s_Vert" % (
mole, subinfo["type"], basis),
nsegment,
subinfo["cas"][0] * 2 + ncore * 2,
Task=subinfo["task"],
cmin=CMIN,
)