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#!/usr/bin/env python3
# -*- coding: utf-8 -*-
#***********************************************************************
# This file is part of OpenMolcas. *
# *
# OpenMolcas is free software; you can redistribute it and/or modify *
# it under the terms of the GNU Lesser General Public License, v. 2.1. *
# OpenMolcas is distributed in the hope that it will be useful, but it *
# is provided "as is" and without any express or implied warranties. *
# For more details see the full text of the license in the file *
# LICENSE or in <http://www.gnu.org/licenses/>. *
# *
# Copyright (C) 2022, Ignacio Fdez. Galván *
#***********************************************************************
import sys
from os.path import join
from os import environ
try:
from colorama import init, Fore, Style
except ImportError:
def init(*args, **kwargs):
pass
class Dummy(object):
pass
Fore = Dummy()
Fore.RED = ''
Fore.BLUE = ''
Fore.GREEN = ''
Style = Dummy()
Style.RESET_ALL = ''
helptext = '''
{1}################################################################################
# Density functionals in OpenMolcas #
################################################################################{0}
Use with a command-line argument that is a basis label in Molcas format:
{2}[element].[name].[author].[primitives].[contraction].[aux. labels]*
(1) (2) (3) (4) (5) (6){0}
trailing dots can be omitted.
Examples:
In the simplest form, just write an element symbol to get a list of basis sets
for that element:
{3}Fe{0} lists all basis sets for iron
Additional fields can be included to restrict the search:
{3}Fe..jensen{0} lists all basis sets for iron, with "jensen" in the author
field (case insensitive)
{3}Fe.....ECP{0} lists all basis sets for silver that use ECP
Wildcards are supported:
{3}Fe.*cc-p*v?z*{0} lists all basis sets for iron belonging to the "cc" families
A single space matches empty fields (needs quotes):
{3}"Fe..... ."{0} lists all basis sets for silver with an empty 6th field
(probably all-electron)
Minimum number of functions for ANO-type basis sets can be specified:
{3}Fe....8s7p7d4f{0} lists all basis sets for iron with a [8s7p7d4f] contraction or
larger if the basis set supports using fewer functions
Exact matches are printed in green, "fuzzy" matches in red
'''.format(Style.RESET_ALL, Fore.BLUE, Fore.RED, Fore.GREEN)
compat = False
try:
flag = sys.argv[1]
except IndexError:
flag = None
pass
if (flag == '-bw'):
sys.argv.pop(1)
compat = True
# First get the template from the command line,
# Use colors in terminal, not if output is redirected to file
if (sys.stdout.isatty() and not compat):
init()
else:
init(strip=True)
try:
MOLCAS = environ['MOLCAS']
except KeyError:
MOLCAS = '.'
funcs = {}
n = 0
name = ''
with open(join(MOLCAS, 'data', 'functionals.txt'), 'r') as f:
for l in f:
if l.strip().startswith('#') or (len(l.strip()) == 0):
continue
parts = l.split()
if n == 0:
name = parts[0]
try:
n = int(parts[1])
funcs[name] = []
except ValueError:
funcs[name] = [[1.0, parts[1]]]
else:
parts = l.split()
coeff = float(parts[0])
label = parts[1].upper()
funcs[name].append([coeff, label])
n -= 1
try:
name = sys.argv[1].upper()
for k in funcs.keys():
if k.upper() == name:
print(f'\nDefinition of {Fore.GREEN}{k}{Style.RESET_ALL}:\n')
print(f'{Fore.BLUE}factor Libxc name{Style.RESET_ALL}')
print(f'{Fore.BLUE}====== =========={Style.RESET_ALL}')
for i in funcs[k]:
if i[1] == 'HF_X':
print(f'{i[0]:6.4f} exact exchange')
else:
print(f'{i[0]:6.4f} {Fore.RED}{i[1]}{Style.RESET_ALL}')
break
else:
print(f'\nFunctional {Fore.RED}{name}{Style.RESET_ALL} not found')
except IndexError:
print(f'{Fore.BLUE}################################################################################')
print('# Density functionals in OpenMolcas #')
print(f'################################################################################{Style.RESET_ALL}')
print('')
print('Specify the functional name as an argument to see its definition')
print('(in terms of Libxc functionals)')
print('')
for k in sorted(funcs.keys(), key=lambda x: x.upper()):
print(f' {Fore.GREEN}{k}{Style.RESET_ALL}')
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