Source code for chemtools.calculators.dmft

# -*- coding: utf-8 -*-

#The MIT License (MIT)
#
#Copyright (c) 2014 Lukasz Mentel
#
#Permission is hereby granted, free of charge, to any person obtaining a copy
#of this software and associated documentation files (the "Software"), to deal
#in the Software without restriction, including without limitation the rights
#to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
#copies of the Software, and to permit persons to whom the Software is
#furnished to do so, subject to the following conditions:
#
#The above copyright notice and this permission notice shall be included in all
#copies or substantial portions of the Software.
#
#THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
#IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
#FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
#AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
#LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
#OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
#SOFTWARE.

from chemtools.calculators.calculator import Calculator
from chemtools.calculators.gamessus import GamessLogParser
from subprocess import Popen

import os


class Dmft(Calculator):

    '''dmft class'''

    def __init__(self, logfile):

        '''
        Initialize the dmft class object, logfile is the gamess log file name.
        '''

        super(Dmft, self).__init__(**kwargs)
        self.logfile = logfile

    def write_input(self, functional=None, a1=None, b1=None, a2=None, b2=None, printlevel=None, analyze=None):

        '''Write dmft input based on information in the gamess log file.'''

        inputdata = self.parse_gamess()

        if functional:
            inputdata["functional"]  = functional
        if a1:
            inputdata["a1"]          = a1
        if b1:
            inputdata["b1"]          = b1
        if a2:
            inputdata["a2"]          = a2
        if b2:
            inputdata["b2"]          = b2
        if printlevel:
            inputdata["print_level"] = printlevel
        if analyze:
            inputdata["analyze"]     = ".true."

        filebase        = "dmft_fun{0:<s}".format(str(inputdata["functional"]))
        self.inputfile  = filebase + ".inp"
        self.outputfile = filebase + ".out"
        self.nosfile    = filebase + ".nos"

        inp = open(self.inputfile, 'w')
        inp.write("&input\n")
        for key in sorted(inputdata.keys()):
            inp.write("\t{:s}={:s}\n".format(key, str(inputdata[key])))
        inp.write("/\n")
        inp.close()

    def parse_gamess(self):
        '''
        Parse gamess-us log file to get the neccessary data to write dmft input
        and set defaults.
        '''

        gp = GamessLogParser(self.logfile)

        inputdata = {
            "a1"             : 0.0,
            "b1"             : 0.0,
            "a2"             : 0.0,
            "b2"             : 0.0,
            "analyze"        : ".false.",
            "dictfile"       : "'{}'".format(gp.dictionary),
            "exportNOs"      : ".false.",
            "functional"     : 2,
            "loadNOs"        : 1,
            "loadIntegrals"  : 0,
            "nbasis"         : gp.get_number_of_mos(),
            "nuclear_charge" : gp.get_electrons()+gp.get_charge(),
            "print_level"    : 1,
            "restart"        : 0,
            "title"          : "'{}'".format(os.path.splitext(self.logfile)[0]),
            "total_charge"   : gp.get_charge(),
            "twointfile"     : "'{}'".format(gp.twoemofile),
        }
        return inputdata

    def run(self):

        '''Run a single dmft job.'''

        out = open(self.outputfile, 'w')
        process = Popen([self.execpath, self.inputfile], stdout=out, stderr=out)
        process.wait()
        out.close()