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qp2/scripts/qp_import_trexio.py
Anthony Scemama d4d4393956
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cas_ful -> cas_full
2023-11-11 16:13:23 +01:00

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#!/usr/bin/env python3
"""
convert TREXIO file to EZFIO
Usage:
qp_import_trexio [-o EZFIO_DIR] FILE
Options:
-o --output=EZFIO_DIR Produced directory
by default is FILE.ezfio
"""
import sys
import os
import numpy as np
from functools import reduce
from ezfio import ezfio
from docopt import docopt
import qp_bitmasks
try:
import trexio
except ImportError:
print("Error: trexio python module is not found. Try python3 -m pip install trexio")
sys.exit(1)
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
def uint64_to_int64(u):
# Check if the most significant bit is set
if u & (1 << 63):
# Calculate the two's complement
result = -int(np.bitwise_not(np.uint64(u))+1)
else:
# The number is already positive
result = u
return result
def generate_xyz(l):
def create_z(x,y,z):
return (x, y, l-(x+y))
def create_y(accu,x,y,z):
if y == 0:
result = [create_z(x,y,z)] + accu
else:
result = create_y([create_z(x,y,z)] + accu , x, y-1, z)
return result
def create_x(accu,x,y,z):
if x == 0:
result = create_y([], x,y,z) + accu
else:
xnew = x-1
ynew = l-xnew
result = create_x(create_y([],x,y,z) + accu , xnew, ynew, z)
return result
result = create_x([], l, 0, 0)
result.reverse()
return result
def write_ezfio(trexio_filename, filename):
try:
trexio_file = trexio.File(trexio_filename,mode='r',back_end=trexio.TREXIO_TEXT)
except:
trexio_file = trexio.File(trexio_filename,mode='r',back_end=trexio.TREXIO_HDF5)
ezfio.set_file(filename)
ezfio.set_trexio_trexio_file(trexio_filename)
print("Nuclei\t\t...\t", end=' ')
charge = [0.]
if trexio.has_nucleus(trexio_file):
charge = trexio.read_nucleus_charge(trexio_file)
ezfio.set_nuclei_nucl_num(len(charge))
ezfio.set_nuclei_nucl_charge(charge)
coord = trexio.read_nucleus_coord(trexio_file)
coord = np.transpose(coord)
ezfio.set_nuclei_nucl_coord(coord)
label = trexio.read_nucleus_label(trexio_file)
nucl_num = trexio.read_nucleus_num(trexio_file)
# Transformt H1 into H
import re
p = re.compile(r'(\d*)$')
label = [p.sub("", x).capitalize() for x in label]
ezfio.set_nuclei_nucl_label(label)
print("OK")
else:
ezfio.set_nuclei_nucl_num(1)
ezfio.set_nuclei_nucl_charge([0.])
ezfio.set_nuclei_nucl_coord([0.,0.,0.])
ezfio.set_nuclei_nucl_label(["X"])
print("None")
print("Electrons\t...\t", end=' ')
try:
num_beta = trexio.read_electron_dn_num(trexio_file)
except:
num_beta = int(sum(charge))//2
try:
num_alpha = trexio.read_electron_up_num(trexio_file)
except:
num_alpha = int(sum(charge)) - num_beta
if num_alpha == 0:
print("\n\nError: There are zero electrons in the TREXIO file.\n\n")
sys.exit(1)
ezfio.set_electrons_elec_alpha_num(num_alpha)
ezfio.set_electrons_elec_beta_num(num_beta)
print(f"{num_alpha} {num_beta}")
print("Basis\t\t...\t", end=' ')
shell_num = 0
try:
basis_type = trexio.read_basis_type(trexio_file)
print ("BASIS TYPE: ", basis_type.lower())
if basis_type.lower() in ["gaussian", "slater"]:
shell_num = trexio.read_basis_shell_num(trexio_file)
prim_num = trexio.read_basis_prim_num(trexio_file)
ang_mom = trexio.read_basis_shell_ang_mom(trexio_file)
nucl_index = trexio.read_basis_nucleus_index(trexio_file)
exponent = trexio.read_basis_exponent(trexio_file)
coefficient = trexio.read_basis_coefficient(trexio_file)
shell_index = trexio.read_basis_shell_index(trexio_file)
ao_shell = trexio.read_ao_shell(trexio_file)
ezfio.set_basis_basis("Read from TREXIO")
ezfio.set_ao_basis_ao_basis("Read from TREXIO")
ezfio.set_basis_shell_num(shell_num)
ezfio.set_basis_prim_num(prim_num)
ezfio.set_basis_shell_ang_mom(ang_mom)
ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
ezfio.set_basis_prim_expo(exponent)
ezfio.set_basis_prim_coef(coefficient)
nucl_shell_num = []
prev = None
m = 0
for i in ao_shell:
if i != prev:
m += 1
if prev is None or nucl_index[i] != nucl_index[prev]:
nucl_shell_num.append(m)
m = 0
prev = i
assert (len(nucl_shell_num) == nucl_num)
shell_prim_num = []
prev = shell_index[0]
count = 0
for i in shell_index:
if i != prev:
shell_prim_num.append(count)
count = 0
count += 1
prev = i
shell_prim_num.append(count)
assert (len(shell_prim_num) == shell_num)
ezfio.set_basis_shell_prim_num(shell_prim_num)
ezfio.set_basis_shell_index([x+1 for x in shell_index])
ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
shell_factor = trexio.read_basis_shell_factor(trexio_file)
prim_factor = trexio.read_basis_prim_factor(trexio_file)
elif basis_type.lower() == "numerical":
shell_num = trexio.read_basis_shell_num(trexio_file)
prim_num = shell_num
ang_mom = trexio.read_basis_shell_ang_mom(trexio_file)
nucl_index = trexio.read_basis_nucleus_index(trexio_file)
exponent = [1.]*prim_num
coefficient = [1.]*prim_num
shell_index = [i for i in range(shell_num)]
ao_shell = trexio.read_ao_shell(trexio_file)
ezfio.set_basis_basis("None")
ezfio.set_ao_basis_ao_basis("None")
ezfio.set_basis_shell_num(shell_num)
ezfio.set_basis_prim_num(prim_num)
ezfio.set_basis_shell_ang_mom(ang_mom)
ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
ezfio.set_basis_prim_expo(exponent)
ezfio.set_basis_prim_coef(coefficient)
nucl_shell_num = []
prev = None
m = 0
for i in ao_shell:
if i != prev:
m += 1
if prev is None or nucl_index[i] != nucl_index[prev]:
nucl_shell_num.append(m)
m = 0
prev = i
assert (len(nucl_shell_num) == nucl_num)
shell_prim_num = []
prev = shell_index[0]
count = 0
for i in shell_index:
if i != prev:
shell_prim_num.append(count)
count = 0
count += 1
prev = i
shell_prim_num.append(count)
assert (len(shell_prim_num) == shell_num)
ezfio.set_basis_shell_prim_num(shell_prim_num)
ezfio.set_basis_shell_index([x+1 for x in shell_index])
ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
shell_factor = trexio.read_basis_shell_factor(trexio_file)
prim_factor = [1.]*prim_num
else:
raise TypeError
print(basis_type)
except:
print("None")
ezfio.set_ao_basis_ao_cartesian(True)
print("AOS\t\t...\t", end=' ')
try:
cartesian = trexio.read_ao_cartesian(trexio_file)
except:
cartesian = True
if not cartesian:
raise TypeError('Only cartesian TREXIO files can be converted')
ao_num = trexio.read_ao_num(trexio_file)
ezfio.set_ao_basis_ao_num(ao_num)
if shell_num > 0:
ao_shell = trexio.read_ao_shell(trexio_file)
at = [ nucl_index[i]+1 for i in ao_shell ]
ezfio.set_ao_basis_ao_nucl(at)
num_prim0 = [ 0 for i in range(shell_num) ]
for i in shell_index:
num_prim0[i] += 1
coef = {}
expo = {}
for i,c in enumerate(coefficient):
idx = shell_index[i]
if idx in coef:
coef[idx].append(c)
expo[idx].append(exponent[i])
else:
coef[idx] = [c]
expo[idx] = [exponent[i]]
coefficient = []
exponent = []
power_x = []
power_y = []
power_z = []
num_prim = []
for i in range(shell_num):
for x,y,z in generate_xyz(ang_mom[i]):
power_x.append(x)
power_y.append(y)
power_z.append(z)
coefficient.append(coef[i])
exponent.append(expo[i])
num_prim.append(num_prim0[i])
assert (len(coefficient) == ao_num)
ezfio.set_ao_basis_ao_power(power_x + power_y + power_z)
ezfio.set_ao_basis_ao_prim_num(num_prim)
prim_num_max = max( [ len(x) for x in coefficient ] )
for i in range(ao_num):
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])
# ezfio.set_ao_basis_ao_prim_num_max(prim_num_max)
ezfio.set_ao_basis_ao_coef(coef)
ezfio.set_ao_basis_ao_expo(expo)
print("OK")
else:
print("None")
# _
# |\/| _ _ |_) _. _ o _
# | | (_) _> |_) (_| _> | _>
#
print("MOS\t\t...\t", end=' ')
labels = { "Canonical" : "Canonical",
"RHF" : "Canonical",
"BOYS" : "Localized",
"ROHF" : "Canonical",
"UHF" : "Canonical",
"Natural": "Natural" }
try:
label = labels[trexio.read_mo_type(trexio_file)]
except:
label = "None"
ezfio.set_mo_basis_mo_label(label)
ezfio.set_determinants_mo_label(label)
try:
clss = trexio.read_mo_class(trexio_file)
core = [ i for i in clss if i.lower() == "core" ]
inactive = [ i for i in clss if i.lower() == "inactive" ]
active = [ i for i in clss if i.lower() == "active" ]
virtual = [ i for i in clss if i.lower() == "virtual" ]
deleted = [ i for i in clss if i.lower() == "deleted" ]
except trexio.Error:
pass
try:
mo_num = trexio.read_mo_num(trexio_file)
ezfio.set_mo_basis_mo_num(mo_num)
MoMatrix = trexio.read_mo_coefficient(trexio_file)
ezfio.set_mo_basis_mo_coef(MoMatrix)
mo_occ = [ 0. for i in range(mo_num) ]
for i in range(num_alpha):
mo_occ[i] += 1.
for i in range(num_beta):
mo_occ[i] += 1.
ezfio.set_mo_basis_mo_occ(mo_occ)
print("OK")
except:
print("None")
print("Pseudos\t\t...\t", end=' ')
ezfio.set_pseudo_do_pseudo(False)
if trexio.has_ecp_ang_mom(trexio_file):
ezfio.set_pseudo_do_pseudo(True)
max_ang_mom_plus_1 = trexio.read_ecp_max_ang_mom_plus_1(trexio_file)
z_core = trexio.read_ecp_z_core(trexio_file)
ang_mom = trexio.read_ecp_ang_mom(trexio_file)
nucleus_index = trexio.read_ecp_nucleus_index(trexio_file)
exponent = trexio.read_ecp_exponent(trexio_file)
coefficient = trexio.read_ecp_coefficient(trexio_file)
power = trexio.read_ecp_power(trexio_file)
lmax = max( max_ang_mom_plus_1 ) - 1
ezfio.set_pseudo_pseudo_lmax(lmax)
ezfio.set_pseudo_nucl_charge_remove(z_core)
prev_center = None
ecp = {}
for i in range(len(ang_mom)):
center = nucleus_index[i]
if center != prev_center:
ecp[center] = { "lmax": max_ang_mom_plus_1[center],
"zcore": z_core[center],
"contr": {} }
for j in range(max_ang_mom_plus_1[center]+1):
ecp[center]["contr"][j] = []
ecp[center]["contr"][ang_mom[i]].append( (coefficient[i], power[i], exponent[i]) )
prev_center = center
ecp_loc = {}
ecp_nl = {}
kmax = 0
klocmax = 0
for center in ecp:
ecp_nl [center] = {}
for k in ecp[center]["contr"]:
if k == ecp[center]["lmax"]:
ecp_loc[center] = ecp[center]["contr"][k]
klocmax = max(len(ecp_loc[center]), klocmax)
else:
ecp_nl [center][k] = ecp[center]["contr"][k]
kmax = max(len(ecp_nl [center][k]), kmax)
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 center in ecp_loc:
for k in range( len(ecp_loc[center]) ):
v, n, dz = ecp_loc[center][k]
pseudo_n_k[k][center] = n
pseudo_v_k[k][center] = v
pseudo_dz_k[k][center] = dz
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)
for center in ecp_nl:
for l in range( len(ecp_nl[center]) ):
for k in range( len(ecp_nl[center][l]) ):
v, n, dz = ecp_nl[center][l][k]
pseudo_n_kl[l][k][center] = n
pseudo_v_kl[l][k][center] = v
pseudo_dz_kl[l][k][center] = dz
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)
print("OK")
else:
print("None")
print("Determinant\t...\t", end=' ')
alpha = [ i for i in range(num_alpha) ]
beta = [ i for i in range(num_beta) ]
if trexio.has_mo_spin(trexio_file):
spin = trexio.read_mo_spin(trexio_file)
if max(spin) == 1:
alpha = [ i for i in range(len(spin)) if spin[i] == 0 ]
alpha = [ alpha[i] for i in range(num_alpha) ]
beta = [ i for i in range(len(spin)) if spin[i] == 1 ]
beta = [ beta[i] for i in range(num_beta) ]
print("Warning -- UHF orbitals --", end=' ')
alpha_s = ['0']*mo_num
beta_s = ['0']*mo_num
for i in alpha:
alpha_s[i] = '1'
for i in beta:
beta_s[i] = '1'
alpha_s = ''.join(alpha_s)[::-1]
beta_s = ''.join(beta_s)[::-1]
def conv(i):
try:
result = np.int64(i)
except:
result = np.int64(i-2**63-1)
return result
alpha = [ uint64_to_int64(int(i,2)) for i in qp_bitmasks.string_to_bitmask(alpha_s) ][::-1]
beta = [ uint64_to_int64(int(i,2)) for i in qp_bitmasks.string_to_bitmask(beta_s ) ][::-1]
ezfio.set_determinants_bit_kind(8)
ezfio.set_determinants_n_int(1+mo_num//64)
ezfio.set_determinants_n_det(1)
ezfio.set_determinants_n_states(1)
ezfio.set_determinants_psi_det(alpha+beta)
ezfio.set_determinants_psi_coef([[1.0]])
print("OK")
def get_full_path(file_path):
file_path = os.path.expanduser(file_path)
file_path = os.path.expandvars(file_path)
return file_path
if __name__ == '__main__':
ARGUMENTS = docopt(__doc__)
FILE = get_full_path(ARGUMENTS['FILE'])
trexio_filename = FILE
if ARGUMENTS["--output"]:
EZFIO_FILE = get_full_path(ARGUMENTS["--output"])
else:
EZFIO_FILE = "{0}.ezfio".format(FILE)
write_ezfio(trexio_filename, EZFIO_FILE)
sys.stdout.flush()
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