import glob
import os
import numpy as np
import pyparsing as pp
[docs]def to_float(s, loc, toks):
match = toks[0].replace("D", "E")
return float(match)
[docs]def make_float_class(**kwargs):
return pp.Word(pp.nums + ".-DE+", **kwargs).setParseAction(to_float)
[docs]def parse_turbo_gradient(path):
results = {}
gradient_fn = glob.glob(os.path.join(path, "gradient"))
if not gradient_fn:
raise Exception("gradient file not found!")
assert(len(gradient_fn) == 1)
gradient_fn = gradient_fn[0]
with open(gradient_fn) as handle:
text = handle.read()
float_ = make_float_class()
cycle = pp.Word(pp.nums).setResultsName("cycle")
scf_energy = float_.setResultsName("scf_energy")
grad_norm = float_.setResultsName("grad_norm")
float_line = float_ + float_ + float_
coord_line = pp.Group(float_line + pp.Word(pp.alphas))
grad_line = pp.Group(float_line)
cart_grads = pp.Literal("cartesian gradients")
energy_type = pp.Or((pp.Literal("SCF energy"),
pp.Literal("ex. state energy"),
pp.Literal("CC2 energy"),
pp.Literal("ADC(2) energy"),
pp.Literal("MP2 energy"),
))
parser = (
pp.Or((pp.Literal("$grad"), pp.Literal("$gradient"))) + pp.Optional(cart_grads) +
pp.Literal("cycle =") + cycle +
energy_type + pp.Literal("=") + scf_energy +
pp.Literal("|dE/dxyz| =") + grad_norm +
pp.OneOrMore(coord_line).setResultsName("coords") +
pp.OneOrMore(grad_line).setResultsName("grad") +
pp.Literal("$end")
)
parsed = parser.parseString(text)
gradient = np.array(parsed["grad"].asList()).flatten()
results["energy"] = parsed["scf_energy"]
results["forces"] = -gradient
return results
[docs]def parse_turbo_ccre0_ascii(text):
float_ = make_float_class()
float_20 = make_float_class(exact=20)
int_ = pp.Word(pp.nums).setParseAction(lambda s, loc, toks: int(toks[0]))
title = pp.Literal("$CCRE0-") + pp.Word(pp.nums + "-")
method = pp.Word(pp.alphanums + "()") + float_ + float_ + int_ + int_ + int_
data = pp.Group(pp.OneOrMore(float_20))
end = pp.Literal("$end")
parser = (title
+ method
+ data.setResultsName("data")
+ end
)
result = parser.parseString(text)
data = np.array(result["data"].asList())
return data
[docs]def parse_turbo_mos(text):
float_20 = make_float_class(exact=20)
int_ = pp.Word(pp.nums)
comment = pp.Literal("#") + pp.restOfLine
mo_num = int_
sym = pp.Word(pp.alphanums)
eigenvalue = pp.Literal("eigenvalue=") + float_20
nsaos = pp.Literal("nsaos=") + int_
mo_coeffs = pp.OneOrMore(float_20)
mo = pp.Group(
mo_num + sym + eigenvalue + nsaos +
mo_coeffs.setResultsName("mo_coeffs")
)
parser = (
pp.Literal("$scfmo") + pp.Literal("scfconv=") + pp.Word(pp.nums)
+ pp.Literal("format(4d20.14) ")
+ pp.ZeroOrMore(comment)
+ pp.OneOrMore(mo).setResultsName("mos")
+ pp.Literal("$end")
)
parsed = parser.parseString(text)
mo_coeffs = np.array(
[mo.mo_coeffs.asList() for mo in parsed.mos]
)
return mo_coeffs
[docs]def parse_turbo_exstates(text):
"""Parse excitation energies (first blocks) from an exstates file."""
float_ = make_float_class()
exc_energies_line = (pp.Literal("$excitation_energies_")
+ pp.Word(pp.alphanums + "()").setResultsName("model")
+ pp.Word("_")
+ pp.restOfLine
)
exc_energy = pp.Suppress(pp.Word(pp.nums)) + float_
exc_energies_block = pp.Group(exc_energies_line
+ pp.Group(pp.OneOrMore(exc_energy)).setResultsName("exc_ens"))
parser = pp.OneOrMore(exc_energies_block).setResultsName("exc_blocks")
result = parser.parseString(text)
exc_energies_by_model = [(b.model, b.exc_ens.asList()) for b in result.exc_blocks]
return exc_energies_by_model