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qp2/bin/qp_convert_output_to_ezfio
Anthony Scemama 0c8845f5f2
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Fix qp_convert
2024-04-04 15:06:30 +02:00

455 lines
12 KiB
Python
Executable File

#!/usr/bin/env python3
"""
convert output of GAMESS/GAU$$IAN to ezfio
Usage:
qp_convert_output_to_ezfio [-o EZFIO_DIR] FILE
Options:
-o --output=EZFIO_DIR Produced directory
by default is FILE.ezfio
"""
import sys
import os
from functools import reduce
from ezfio import ezfio
from docopt import docopt
try:
QP_ROOT = os.environ["QP_ROOT"]
QP_EZFIO = os.environ["QP_EZFIO"]
except KeyError:
print("Error: QP_ROOT environment variable not found.")
sys.exit(1)
else:
sys.path = [QP_EZFIO + "/Python",
QP_ROOT + "/install/resultsFile",
QP_ROOT + "/install",
QP_ROOT + "/scripts"] + sys.path
from resultsFile import *
try:
from resultsFile import *
except:
print("Error: resultsFile Python library not installed")
sys.exit(1)
def write_ezfio(res, filename):
res.clean_uncontractions()
ezfio.set_file(filename)
# _
# |_ | _ _ _|_ ._ _ ._ _
# |_ | (/_ (_ |_ | (_) | | _>
#
print("Electrons\t...\t", end=' ')
ezfio.set_electrons_elec_alpha_num(res.num_alpha)
ezfio.set_electrons_elec_beta_num(res.num_beta)
print("OK")
#
# |\ | _ | _ o
# | \| |_| (_ | (/_ |
#
print("Nuclei\t\t...\t", end=' ')
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
charge = []
coord_x = []
coord_y = []
coord_z = []
# ~#~#~#~#~#~#~ #
# P a r s i n g #
# ~#~#~#~#~#~#~ #
for a in res.geometry:
charge.append(a.charge)
if res.units == 'BOHR':
coord_x.append(a.coord[0])
coord_y.append(a.coord[1])
coord_z.append(a.coord[2])
else:
coord_x.append(a.coord[0] / a0)
coord_y.append(a.coord[1] / a0)
coord_z.append(a.coord[2] / a0)
# ~#~#~#~#~ #
# W r i t e #
# ~#~#~#~#~ #
ezfio.set_nuclei_nucl_num(len(res.geometry))
ezfio.set_nuclei_nucl_charge(charge)
# Transformt H1 into H
import re
p = re.compile(r'(\d*)$')
label = [p.sub("", x.name).capitalize() for x in res.geometry]
ezfio.set_nuclei_nucl_label(label)
ezfio.set_nuclei_nucl_coord(coord_x + coord_y + coord_z)
print("OK")
# _
# /\ _ _ |_) _. _ o _
# /--\ (_) _> |_) (_| _> | _>
#
print("AOS\t\t...\t", end=' ')
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
at = []
num_prim = []
power_x = []
power_y = []
power_z = []
coefficient = []
exponent = []
res.convert_to_cartesian()
# ~#~#~#~#~#~#~ #
# P a r s i n g #
# ~#~#~#~#~#~#~ #
for b in res.basis:
c = b.center
for i, atom in enumerate(res.geometry):
if atom.coord == c:
at.append(i + 1)
num_prim.append(len(b.prim))
s = b.sym
power_x.append(str.count(s, "x"))
power_y.append(str.count(s, "y"))
power_z.append(str.count(s, "z"))
coefficient.append(b.coef)
exponent.append([p.expo for p in b.prim])
# ~#~#~#~#~ #
# W r i t e #
# ~#~#~#~#~ #
ezfio.set_ao_basis_ao_num(len(res.basis))
ezfio.set_ao_basis_ao_nucl(at)
ezfio.set_ao_basis_ao_prim_num(num_prim)
ezfio.set_ao_basis_ao_power(power_x + power_y + power_z)
# ~#~#~#~#~#~#~ #
# P a r s i n g #
# ~#~#~#~#~#~#~ #
prim_num_max = ezfio.get_ao_basis_ao_prim_num_max()
for i in range(len(res.basis)):
coefficient[
i] += [0. for j in range(len(coefficient[i]), prim_num_max)]
exponent[i] += [0. for j in range(len(exponent[i]), prim_num_max)]
coefficient = reduce(lambda x, y: x + y, coefficient, [])
exponent = reduce(lambda x, y: x + y, exponent, [])
coef = []
expo = []
for i in range(prim_num_max):
for j in range(i, len(coefficient), prim_num_max):
coef.append(coefficient[j])
expo.append(exponent[j])
# ~#~#~#~#~ #
# W r i t e #
# ~#~#~#~#~ #
ezfio.set_ao_basis_ao_coef(coef)
ezfio.set_ao_basis_ao_expo(expo)
ezfio.set_ao_basis_ao_basis("Read by resultsFile")
print("OK")
# _
# |_) _. _ o _
# |_) (_| _> | _>
#
print("Basis\t\t...\t", end=' ')
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
coefficient = []
exponent = []
# ~#~#~#~#~#~#~ #
# P a r s i n g #
# ~#~#~#~#~#~#~ #
inucl = {}
for i, a in enumerate(res.geometry):
inucl[a.coord] = i
nbasis = 0
nucl_index = []
curr_center = -1
nucl_shell_num = []
ang_mom = []
nshell = 0
nshell_tot = 0
shell_index = []
shell_prim_num = []
for b in res.basis:
s = b.sym
if str.count(s, "y") + str.count(s, "x") == 0:
c = inucl[b.center]
nshell += 1
nshell_tot += 1
if c != curr_center:
curr_center = c
nucl_shell_num.append(nshell)
nshell = 0
nbasis += 1
nucl_index.append(c+1)
coefficient += b.coef[:len(b.prim)]
exponent += [p.expo for p in b.prim]
ang_mom.append(str.count(s, "z"))
shell_prim_num.append(len(b.prim))
shell_index += [nshell_tot] * len(b.prim)
shell_num = len(ang_mom)
assert(shell_index[0] == 1)
assert(shell_index[-1] == shell_num)
# ~#~#~#~#~ #
# W r i t e #
# ~#~#~#~#~ #
ezfio.set_basis_basis("Read from ResultsFile")
ezfio.set_basis_shell_num(shell_num)
ezfio.set_basis_basis_nucleus_index(nucl_index)
ezfio.set_basis_prim_num(len(coefficient))
ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
ezfio.set_basis_prim_coef(coefficient)
ezfio.set_basis_prim_expo(exponent)
ezfio.set_basis_shell_ang_mom(ang_mom)
ezfio.set_basis_shell_prim_num(shell_prim_num)
ezfio.set_basis_shell_index(shell_index)
print("OK")
# _
# |\/| _ _ |_) _. _ o _
# | | (_) _> |_) (_| _> | _>
#
print("MOS\t\t...\t", end=' ')
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
MoTag = res.determinants_mo_type
ezfio.set_mo_basis_mo_label('Orthonormalized')
ezfio.set_determinants_mo_label('Orthonormalized')
MO_type = MoTag
allMOs = res.mo_sets[MO_type]
# ~#~#~#~#~#~#~ #
# P a r s i n g #
# ~#~#~#~#~#~#~ #
try:
closed = [(allMOs[i].eigenvalue, i) for i in res.closed_mos]
active = [(allMOs[i].eigenvalue, i) for i in res.active_mos]
virtual = [(allMOs[i].eigenvalue, i) for i in res.virtual_mos]
except:
closed = []
virtual = []
active = [(allMOs[i].eigenvalue, i) for i in range(len(allMOs))]
closed = [x[1] for x in closed]
active = [x[1] for x in active]
virtual = [x[1] for x in virtual]
MOindices = closed + active + virtual
MOs = []
for i in MOindices:
MOs.append(allMOs[i])
mo_num = len(MOs)
while len(MOindices) < mo_num:
MOindices.append(len(MOindices))
MOmap = list(MOindices)
for i in range(len(MOindices)):
MOmap[i] = MOindices.index(i)
energies = []
for i in range(mo_num):
energies.append(MOs[i].eigenvalue)
OccNum = []
if res.occ_num is not None:
for i in MOindices:
OccNum.append(res.occ_num[MO_type][i])
else:
for i in range(res.num_beta):
OccNum.append(2.)
for i in range(res.num_beta,res.num_alpha):
OccNum.append(1.)
while len(OccNum) < mo_num:
OccNum.append(0.)
MoMatrix = []
sym0 = [i.sym for i in res.mo_sets[MO_type]]
sym = [i.sym for i in res.mo_sets[MO_type]]
for i in range(len(sym)):
sym[MOmap[i]] = sym0[i]
irrep = {}
for i in sym:
irrep[i] = 0
for i, j in enumerate(irrep.keys()):
irrep[j] = i+1
sym = [ irrep[k] for k in sym ]
MoMatrix = []
for i in range(len(MOs)):
m = MOs[i]
for coef in m.vector:
MoMatrix.append(coef)
while len(MoMatrix) < len(MOs[0].vector)**2:
MoMatrix.append(0.)
# ~#~#~#~#~ #
# W r i t e #
# ~#~#~#~#~ #
ezfio.set_mo_basis_mo_num(mo_num)
ezfio.set_mo_basis_mo_coef(MoMatrix)
ezfio.set_mo_basis_mo_occ(OccNum)
ezfio.set_mo_basis_mo_symmetry(sym)
print("OK")
print("Pseudos\t\t...\t", end=' ')
try:
lmax = 0
nucl_charge_remove = []
klocmax = 0
kmax = 0
nucl_num = len(res.geometry)
for ecp in res.pseudo:
lmax_local = ecp['lmax']
lmax = max(lmax_local, lmax)
nucl_charge_remove.append(ecp['zcore'])
klocmax = max(klocmax, len(ecp[str(lmax_local)]))
for l in range(lmax_local):
kmax = max(kmax, len(ecp[str(l)]))
lmax = lmax-1
ezfio.set_pseudo_pseudo_lmax(lmax)
ezfio.set_pseudo_nucl_charge_remove(nucl_charge_remove)
ezfio.set_pseudo_pseudo_klocmax(klocmax)
ezfio.set_pseudo_pseudo_kmax(kmax)
pseudo_n_k = [[0 for _ in range(nucl_num)] for _ in range(klocmax)]
pseudo_v_k = [[0. for _ in range(nucl_num)] for _ in range(klocmax)]
pseudo_dz_k = [[0. for _ in range(nucl_num)] for _ in range(klocmax)]
pseudo_n_kl = [[[0 for _ in range(nucl_num)] for _ in range(kmax)] for _ in range(lmax+1)]
pseudo_v_kl = [[[0. for _ in range(nucl_num)] for _ in range(kmax)] for _ in range(lmax+1)]
pseudo_dz_kl = [[[0. for _ in range(nucl_num)] for _ in range(kmax)] for _ in range(lmax+1)]
for ecp in res.pseudo:
lmax_local = ecp['lmax']
klocmax = len(ecp[str(lmax_local)])
atom = ecp['atom']-1
for kloc in range(klocmax):
try:
v, n, dz = ecp[str(lmax_local)][kloc]
pseudo_n_k[kloc][atom] = n-2
pseudo_v_k[kloc][atom] = v
pseudo_dz_k[kloc][atom] = dz
except:
pass
for l in range(lmax_local):
for k in range(kmax):
try:
v, n, dz = ecp[str(l)][k]
pseudo_n_kl[l][k][atom] = n-2
pseudo_v_kl[l][k][atom] = v
pseudo_dz_kl[l][k][atom] = dz
except:
pass
ezfio.set_pseudo_pseudo_n_k(pseudo_n_k)
ezfio.set_pseudo_pseudo_v_k(pseudo_v_k)
ezfio.set_pseudo_pseudo_dz_k(pseudo_dz_k)
ezfio.set_pseudo_pseudo_n_kl(pseudo_n_kl)
ezfio.set_pseudo_pseudo_v_kl(pseudo_v_kl)
ezfio.set_pseudo_pseudo_dz_kl(pseudo_dz_kl)
n_alpha = res.num_alpha
n_beta = res.num_beta
for i in range(nucl_num):
charge[i] -= nucl_charge_remove[i]
ezfio.set_nuclei_nucl_charge(charge)
ezfio.set_electrons_elec_alpha_num(n_alpha)
ezfio.set_electrons_elec_beta_num(n_beta)
except:
ezfio.set_pseudo_do_pseudo(False)
else:
ezfio.set_pseudo_do_pseudo(True)
print("OK")
def get_full_path(file_path):
file_path = os.path.expanduser(file_path)
file_path = os.path.expandvars(file_path)
# file_path = os.path.abspath(file_path)
return file_path
if __name__ == '__main__':
ARGUMENTS = docopt(__doc__)
FILE = get_full_path(ARGUMENTS['FILE'])
if ARGUMENTS["--output"]:
EZFIO_FILE = get_full_path(ARGUMENTS["--output"])
else:
EZFIO_FILE = "{0}.ezfio".format(FILE)
try:
RES_FILE = getFile(FILE)
except:
raise
else:
print(FILE, 'recognized as', str(RES_FILE).split('.')[-1].split()[0])
write_ezfio(RES_FILE, EZFIO_FILE)
sys.stdout.flush()
if os.system("qp_run save_ortho_mos "+EZFIO_FILE) != 0:
print("""Warning: You need to run
qp run save_ortho_mos
to be sure your MOs will be orthogonal, which is not the case when
the MOs are read from output files (not enough precision in output).""")