dump_yaml.py

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

import os
import yaml
from arguments import args
from SCF_calc import (n_occ, n_vir, reduced_occ, reduced_vir, ex_rest_occ, ex_rest_vir,
                    a_x, alpha, beta, basename,
                      kernel_t, A_size, ip_name, calc_name)



def fill_dictionary(dict, icost, pcost, wall_time, N_itr, N_mv,
                    initial_solution, final_solution, difference, overlap):
    '''
    information generated by the calculation
    '''
    dict['initial guess time'] = icost
    dict['precondition time'] = pcost
    dict['wall time'] = wall_time
    dict['N_itr'] = N_itr
    dict['N_mv'] = N_mv
    dict['initial solution'] = initial_solution
    dict['final solution'] = final_solution
    dict['initial-final difference'] = difference
    dict['initial-final overlap'] = overlap

    return dict

def dump_yaml(dict, option):

    i_name, p_name = ip_name[option]
    print('Initia guess  ', i_name)
    print('Preconditioner', p_name)
    if args.outfilename == '':
        args.outfilename = 'i_' + i_name + '_p_' + p_name
    '''
    general information before the calculation starts
    '''
    dict['initial_guess'] = i_name
    dict['preconditioner'] = p_name
    dict['molecule'] = basename
    dict['method'] = args.method
    dict['functional'] = args.functional
    dict['threshold'] = args.conv_tolerance
    dict['SCF time'] = kernel_t
    dict['sTDA_ax'] = a_x
    dict['sTDA_alpha'] = alpha
    dict['sTDA_beta'] = beta
    dict['virtual truncation tol'] = args.truncate_virtual
    dict['A matrix size'] = A_size
    dict['n_occ'] = n_occ
    dict['n_vir'] = n_vir
    dict['reduced_occ'] = reduced_occ
    dict['reduced_vir'] = reduced_vir
    dict['ex_reduced_occ'] = ex_rest_occ
    dict['ex_reduced_vir'] = ex_rest_vir
    dict['N_states'] = args.nstates
    dict['initial guess threshold'] = args.initial_TOL
    dict['preconditioner threshold'] = args.precond_TOL
    dict['dynamic polarizability wavelength'] = args.dpolar_omega

    curpath = os.getcwd()
    yamlpath = os.path.join(curpath,
                        basename + '_' + calc_name + '_' + args.outfilename + '.yaml')
    with open(yamlpath, "w", encoding="utf-8") as f:
        yaml.dump(dict, f)