mirror of
https://github.com/pfloos/quack
synced 2025-03-31 22:11:48 +02:00
remove unnecessary files
This commit is contained in:
parent
7e1ea324b7
commit
65a84fcb5b
13
GoHu
13
GoHu
@ -1,13 +0,0 @@
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#! /bin/bash
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cp input/molecule.Hu input/molecule
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cp input/basis.Hu input/basis
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cp int/nBas.Hu.dat int/nBas.dat
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cp int/ERI.Hu.dat int/ERI.dat
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cp int/Kin.Hu.dat int/Kin.dat
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cp int/Nuc.Hu.dat int/Nuc.dat
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cp int/Ov.Hu.dat int/Ov.dat
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cp int/x.Hu.dat int/x.dat
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cp int/y.Hu.dat int/y.dat
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cp int/z.Hu.dat int/z.dat
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./bin/QuAcK
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@ -1,6 +0,0 @@
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1 1
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S 1
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1 1.0000000000e+00 1.0000000000e+00
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2 1
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S 1
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1 1.0000000000e+00 1.0000000000e+00
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@ -1,5 +0,0 @@
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# nAt nEla nElb nCore nRyd
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2 1 1 0 0
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# Znuc x y z
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X 0.0000000000 0.0000000000 0.0000000000
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X 0.0000000000 0.0000000000 1.0000000000
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321
scripts/PyDuck
321
scripts/PyDuck
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#!/usr/bin/env python2
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import sys
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from termcolor import colored
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import shlex
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from subprocess import Popen, PIPE
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import itertools
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import re
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import numpy as np
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import os
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from shutil import copy2
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import matplotlib.pyplot as plt
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import json
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from math import *
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from collections import OrderedDict
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import csv
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import argparse
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def GetDuckDir():
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return os.path.dirname(os.path.realpath(__file__))
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def nNucl(molbaselines):
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return float(molbaselines[1].split()[0])
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def isMononucle(molbaselines):
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return nNucl(molbaselines)==1
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def openfileindir(path,readwrite):
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mydir=os.path.dirname(path)
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if not os.path.exists(mydir) and mydir!="":
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os.makedirs(mydir)
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return open(path,readwrite)
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def outfile(Outdic,item,index=None):
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itemdata=Outdic[item]
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if itemdata["Enabled"]:
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fmt=itemdata["Format"]
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if index is not None:
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filename=fmt.format(index)
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else:
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filename=fmt
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if "Parent" in Outdic:
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path=os.path.join(Outdic["Parent"],filename)
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else:
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path=filename
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return openfileindir(path,'w')
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else:
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return
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def runDuck(mol,basis,x,molbaselines,molbase,basisbase):
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#gennerate molecule file
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currdir=os.getcwd()
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os.chdir(GetDuckDir())
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molname='.'.join([mol,str(x)])
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lstw=list()
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for i,line in enumerate(molbaselines):
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if i<3:
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lstw.append(line)
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else:
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if isMononucle(molbaselines):
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if i==3:
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lstw.append(' '.join([str(x)]+line.split()[1:]))
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else:
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v=[float(abs(x))/float(2),float(-abs(x)/float(2))]
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val=v[i-3]
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lstw.append(' '.join([line.split()[0],'0.','0.',str(val)]))
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junkfiles=list()
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with open(molbase+molname,'w') as n:
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junkfiles.append(n.name)
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n.write(os.linesep.join(lstw))
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#Copy basis
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basisfile=basisbase+'.'.join([mol,basis])
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newbasisfile=basisbase+'.'.join([molname,basis])
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copy2(basisfile,newbasisfile)
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junkfiles.append(newbasisfile)
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#start child process Goduck
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cmd=" ".join(["./GoDuck",molname, basis])
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Duck=Popen(shlex.split(cmd),stdout=PIPE)
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(DuckOut, DuckErr) = Duck.communicate()
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excode=Duck.wait()
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for junk in junkfiles:
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os.remove(junk)
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os.chdir(currdir)
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return (excode,DuckOut,DuckErr)
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def addvalue(dic,key,x,y):
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if key not in dic:
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dic[key]=list()
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dic[key].append(y)
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print(key)
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print(x,y)
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def main(mol):
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#get basepath for files
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molbase='examples/molecule.'
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basisbase=molbase.replace('molecule','basis')
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with open('PyOptions.json','r') as jfile:
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options=json.loads(jfile.read())
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basis=str(options['Basis'])
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#Get mehtod to analyse
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methodsdic=options['Methods']
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#Get datas to analyse in this method
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scandic=options['Scan']
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scan=np.arange(scandic['Start'],scandic['Stop']+scandic['Step'],scandic['Step'])
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print(scan)
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mymethods=dict()
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alllabels=list()
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for method,methoddatas in methodsdic.iteritems():
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if methoddatas['Enabled']:
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mymethods[method]=methoddatas
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for label,labeldatas in methoddatas['Labels'].iteritems():
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if type(labeldatas) is dict:
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enabled=labeldatas['Enabled']
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else:
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enabled=labeldatas
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if enabled and label not in alllabels:
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alllabels.append(label)
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graphdic=dict()
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errorconvstring="Convergence failed"
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with open(os.path.join(GetDuckDir(),molbase+mol),'r') as b:
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molbaselines=b.read().splitlines()
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if isMononucle(molbaselines):
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print('monoatomic system: variation of the nuclear charge')
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else:
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print('polyatomic system: variation is on the distance')
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for x in scan:
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(DuckExit,DuckOut,DuckErr)=runDuck(mol,basis,x,molbaselines,molbase,basisbase)
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#print DuckOut on file or not
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if "Outputs" in options:
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outdat=options["Outputs"]
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if 'DuckOutput' in outdat:
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outopt=outdat["DuckOutput"]
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if outopt['Enabled']:
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if outopt['Multiple']:
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duckoutf=outfile(outopt,"DuckOutput",x)
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else:
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if x==scan[0]:
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duckoutf=outfile(outdat,"DuckOutput")
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duckoutf.write('Z' if isMononucle(molbaselines) else 'Distance'+' '+str(x)+os.linesep+os.linesep)
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duckoutf.write(DuckOut)
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if outopt['Multiple']:
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duckoutf.close()
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print("GoDuk exit code " + str(DuckExit))
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if DuckExit !=0:
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#if GoDuck is not happy
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print(DuckErr)
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sys.exit(-1)
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#get all data for the method
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for method,methoddatas in mymethods.iteritems():
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isnan=False
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if '{0}' in method:
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if "index" in methoddatas:
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methodheaders=[method.format(str(x)) for x in methoddatas['Index']]
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else:
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try:
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print(method)
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reglist=re.findall('(\d+)'.join([re.escape(s) for s in method.split('{0}')]),DuckOut)
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print(reglist)
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final=max([(int(i[0]) if type(i) is tuple else int(i)) for i in reglist])
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print(final)
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methodheaders=[method.format(str(final))]
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except:
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isnan=True
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methodheaders=[None]
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method=method.replace('{0}','')
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else:
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methodheaders=list([method])
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for methodheader in methodheaders:
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if len(methodheaders)!=1:
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method=methodheader
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lbldic=methoddatas['Labels']
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print(methodheader)
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if methodheader is None:
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methodtxt=''
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else:
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it=itertools.dropwhile(lambda line: methodheader + ' calculation' not in line , DuckOut.splitlines())
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it=itertools.takewhile(lambda line: 'Total CPU time for ' not in line, it)
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methodtxt=os.linesep.join(it)
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if errorconvstring in methodtxt:
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print(colored(' '.join([method, errorconvstring, '!!!!!']),'red'))
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isnan=True
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if methodtxt=='':
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print(colored('No data' +os.linesep+ 'RHF scf not converged or method not enabled','red'))
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isnan=True
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#find the expected values
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for label,labeldatas in lbldic.iteritems():
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if type(labeldatas) is dict:
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indexed=('Index' in labeldatas)
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enabled=labeldatas['Enabled']
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graph=labeldatas['Graph'] if 'Graph' in labeldatas else 1
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else:
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enabled=labeldatas
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graph=1
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indexed=False
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if enabled:
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if graph not in graphdic:
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graphdic[graph]=OrderedDict()
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y=graphdic[graph]
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if not indexed:
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v=np.nan
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print(method)
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print(label)
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if not isnan:
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try:
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m=re.search('\s+'.join([re.escape(w) for w in label.split()]) + "\s+(?:"+re.escape("(eV):")+"\s+)?(?:=\s+)?(-?\d+.?\d*)",methodtxt)
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v=m.group(1)
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except:
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v=np.nan
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addvalue(y,(method,label),x,v)
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else:
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startindex=-1
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columnindex=-1
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linedtxt=methodtxt.split(os.linesep)
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for n,line in enumerate(linedtxt):
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if all(x in line for x in ['|',' '+label+' ','#']):
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startindex=n+2
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columnindex=[s.strip() for s in line.split('|')].index(label)
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break
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with open(os.path.join(GetDuckDir(),'input','molecule'),'r') as molfile:
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molfile.readline()
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line=molfile.readline()
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nel=int(line.split()[1])
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print(nel)
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HOMO=int(nel/2)
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HO=HOMO
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LUMO=HOMO+1
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BV=LUMO
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for i in labeldatas['Index']:
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v=np.nan
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if type(i) is str or type(i) is unicode:
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ival=eval(i)
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if type(ival) is not int:
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print('Index '+ str(i) + 'must be integer')
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sys.exit(-2)
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else:
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ival=i
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v=np.nan
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if not isnan:
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try:
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if startindex!=-1 and columnindex!=-1:
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line=linedtxt[startindex+ival-1]
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v=float(line.split('|')[columnindex].split()[0])
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print(method)
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print(label)
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print(i)
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else:
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v=np.nan
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except:
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v=np.nan
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key=(method,label,i)
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addvalue(y,key,x,v)
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tpl=(x,scan.tolist().index(x)+1,len(y[key]))
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print(tpl)
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if tpl[1]-tpl[2]:
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sys.exit()
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#define graph grid
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maxgraph=max(graphdic.keys())
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maxrow=int(round(sqrt(maxgraph)))
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maxcol=int(ceil(float(maxgraph)/float(maxrow)))
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#define label ls
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for graph,y in graphdic.iteritems():
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datas=list()
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datas.append(["#x"]+scan.tolist())
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if len(y.keys())!=0:
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plt.subplot(maxrow,maxcol,graph)
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plt.xlabel('Z' if isMononucle(molbaselines) else 'Distance '+mol)
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ylbls=list([basis])
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for i in range(0,2):
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lst=list(set([key[i] for key in y.keys()]))
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if len(lst)==1:
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ylbls.append(lst[0])
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plt.ylabel(' '.join(ylbls))
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print('Legend')
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print(list(y.keys()))
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for key,values in y.iteritems():
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legend=list()
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for el in key[0:2]:
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if el not in ylbls:
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legend.append(el)
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if len(key)>2:
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legend.append(str(key[2]))
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#plot curves
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lbl=' '.join(legend)
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plt.plot(scan,y[key],'-o',label=lbl)
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#print("min",x[y.index(min(y))]/2)
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#generate legends
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plt.legend()
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dataout=False
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if "Outputs" in options:
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outputs=options['Outputs']
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if "DataOutput" in outputs:
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DataOutput=outputs['DataOutput']
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dataout=DataOutput['Enabled']
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if dataout:
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fmtlegendf='{0}({1})'
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datas.append([fmtlegendf.format("y",lbl)]+y[key])
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if dataout:
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csvdatas=zip(*datas)
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with outfile(outputs,"DataOutput",graph) as csvf:
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writer = csv.writer(csvf, delimiter=' ')
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writer.writerow(['#']+ylbls)
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writer.writerows(csvdatas)
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#show graph
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if "Outputs" in options:
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outputs=options['Outputs']
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if "FigureOutput" in outputs:
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figout=outputs["FigureOutput"]
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if figout["Enabled"]:
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plt.savefig(figout['Path'])
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plt.show()
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if __name__ == '__main__':
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parser=argparse.ArgumentParser()
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parser.add_argument("mol",nargs='?', help="molecule to compute",type=str)
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parser.add_argument("-c,--copy", help="Copy sample option file",action="store_true",dest="copy")
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args = parser.parse_args()
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if len(sys.argv)==1:
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parser.print_help()
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else:
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if args.copy:
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copy2(os.path.join(GetDuckDir(),"PyOptions.template.json"),"PyOptions.json")
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if args.mol is not None:
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os.system("vim PyOptions.json")
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if args.mol is not None:
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main(args.mol)
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@ -1,145 +0,0 @@
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{
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"Scan": {
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"Start":1.8,
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"Stop":1.9,
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"Step":0.1
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},
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"Basis":"VDZ",
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"Outputs": {
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"DataOutput": {
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"Enabled":true,
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"Format":"Duck{0}.dat"
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},
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"DuckOutput": {
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"Enabled":true,
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"Multiple":false,
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"Format":"DuckOut.out"
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},
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"FigureOutput":{
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"Enabled":false,
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"Path":"Figure.png"
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}
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},
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"Methods": {
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"RHF":{
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"Enabled": true,
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"Labels": {
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"One-electron energy":false,
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"Kinetic energy":false,
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"Potential energy":false,
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"Two-electron energy":false,
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"Coulomb energy":false,
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"Exchange energy":false,
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"Electronic energy":false,
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"Nuclear repulsion":false,
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"Hartree-Fock energy":true,
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"HF HOMO energy":false,
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"HF LUMO energy":false,
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"HF HOMO-LUMO gap":false
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}
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},
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"One-shot G0W0": {
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"Enabled": true,
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"Labels": {
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"G0W0 HOMO energy":true,
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"G0W0 LUMO energy":true,
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"G0W0 HOMO-LUMO gap":false,
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"G0W0 total energy":false,
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"RPA correlation energy" :false,
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"Z": {
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"Enabled":true,
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"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
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"Graph":1
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},
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"Sigma_c (eV)" : {
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"Enabled":true,
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"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
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"Graph":2
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},
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"e_QP (eV)" : {
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"Enabled":true,
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"Index":["HOMO","LUMO+1","LUMO+2"],
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"Graph":3
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},
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"e_HF (eV)" : {
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"Enabled":true,
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"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
|
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"Graph":4
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}
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}
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},
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"Self-consistent evG{0}W{0}": {
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"Enabled":false,
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"Labels": {
|
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"evGW HOMO energy":false,
|
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"evGW LUMO energy":false,
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"evGW HOMO-LUMO gap":false,
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"evGW total energy":false,
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"RPA correlation energy" :false,
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"Z": {
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"Enabled":true,
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"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
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"Graph":1
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},
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"Sigma_c (eV)" : {
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"Enabled":true,
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"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
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"Graph":2
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},
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"e_QP (eV)" : {
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"Enabled":true,
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"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
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"Graph":3
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},
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"e_HF (eV)" : {
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"Enabled":true,
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"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
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"Graph":4
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}
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}
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},
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"Self-consistent qsG{0}W{0}": {
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"Enabled": false,
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"Labels": {
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"qsGW HOMO energy":false,
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"qsGW LUMO energy":false,
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"qsGW HOMO-LUMO gap":false,
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"qsGW total energy":false,
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"qsGW exchange energy":false,
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"qsGW correlation energy":false,
|
||||
"RPA correlation energy":{
|
||||
"Enabled":false,
|
||||
"Graph":2
|
||||
},
|
||||
"Z": {
|
||||
"Enabled":true,
|
||||
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
|
||||
"Graph":4
|
||||
},
|
||||
"e_QP-e_HF (eV)" : {
|
||||
"Enabled":true,
|
||||
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
|
||||
"Graph":5
|
||||
},
|
||||
"e_QP (eV)" : {
|
||||
"Enabled":true,
|
||||
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
|
||||
"Graph":6
|
||||
}
|
||||
}
|
||||
},
|
||||
"MP2": {
|
||||
"Enabled": false,
|
||||
"Labels": {
|
||||
"MP2 correlation energy": {
|
||||
"Enabled":true,
|
||||
"Graph":4
|
||||
},
|
||||
"Direct part":false,
|
||||
"Exchange part":false,
|
||||
"MP2 total energy":true,
|
||||
"MP2 energy":false
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
@ -1,145 +0,0 @@
|
||||
{
|
||||
"Scan": {
|
||||
"Start":1.8,
|
||||
"Stop":1.9,
|
||||
"Step":0.1
|
||||
},
|
||||
"Basis":"VDZ",
|
||||
"Outputs": {
|
||||
"DataOutput": {
|
||||
"Enabled":true,
|
||||
"Format":"Duck{0}.dat"
|
||||
},
|
||||
"DuckOutput": {
|
||||
"Enabled":true,
|
||||
"Multiple":false,
|
||||
"Format":"DuckOut.out"
|
||||
},
|
||||
"FigureOutput":{
|
||||
"Enabled":false,
|
||||
"Path":"Figure.png"
|
||||
}
|
||||
},
|
||||
"Methods": {
|
||||
"RHF":{
|
||||
"Enabled": true,
|
||||
"Labels": {
|
||||
"One-electron energy":false,
|
||||
"Kinetic energy":false,
|
||||
"Potential energy":false,
|
||||
"Two-electron energy":false,
|
||||
"Coulomb energy":false,
|
||||
"Exchange energy":false,
|
||||
"Electronic energy":false,
|
||||
"Nuclear repulsion":false,
|
||||
"Hartree-Fock energy":true,
|
||||
"HF HOMO energy":false,
|
||||
"HF LUMO energy":false,
|
||||
"HF HOMO-LUMO gap":false
|
||||
}
|
||||
},
|
||||
"One-shot G0W0": {
|
||||
"Enabled": true,
|
||||
"Labels": {
|
||||
"G0W0 HOMO energy":true,
|
||||
"G0W0 LUMO energy":true,
|
||||
"G0W0 HOMO-LUMO gap":false,
|
||||
"G0W0 total energy":false,
|
||||
"RPA correlation energy" :false,
|
||||
"Z": {
|
||||
"Enabled":true,
|
||||
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
|
||||
"Graph":1
|
||||
},
|
||||
"Sigma_c (eV)" : {
|
||||
"Enabled":true,
|
||||
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
|
||||
"Graph":2
|
||||
},
|
||||
"e_QP (eV)" : {
|
||||
"Enabled":true,
|
||||
"Index":["HOMO","LUMO+1","LUMO+2"],
|
||||
"Graph":3
|
||||
},
|
||||
"e_HF (eV)" : {
|
||||
"Enabled":true,
|
||||
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
|
||||
"Graph":4
|
||||
}
|
||||
}
|
||||
},
|
||||
"Self-consistent evG{0}W{0}": {
|
||||
"Enabled":false,
|
||||
"Labels": {
|
||||
"evGW HOMO energy":false,
|
||||
"evGW LUMO energy":false,
|
||||
"evGW HOMO-LUMO gap":false,
|
||||
"evGW total energy":false,
|
||||
"RPA correlation energy" :false,
|
||||
"Z": {
|
||||
"Enabled":true,
|
||||
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
|
||||
"Graph":1
|
||||
},
|
||||
"Sigma_c (eV)" : {
|
||||
"Enabled":true,
|
||||
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
|
||||
"Graph":2
|
||||
},
|
||||
"e_QP (eV)" : {
|
||||
"Enabled":true,
|
||||
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
|
||||
"Graph":3
|
||||
},
|
||||
"e_HF (eV)" : {
|
||||
"Enabled":true,
|
||||
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
|
||||
"Graph":4
|
||||
}
|
||||
}
|
||||
},
|
||||
"Self-consistent qsG{0}W{0}": {
|
||||
"Enabled": false,
|
||||
"Labels": {
|
||||
"qsGW HOMO energy":false,
|
||||
"qsGW LUMO energy":false,
|
||||
"qsGW HOMO-LUMO gap":false,
|
||||
"qsGW total energy":false,
|
||||
"qsGW exchange energy":false,
|
||||
"qsGW correlation energy":false,
|
||||
"RPA correlation energy":{
|
||||
"Enabled":false,
|
||||
"Graph":2
|
||||
},
|
||||
"Z": {
|
||||
"Enabled":true,
|
||||
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
|
||||
"Graph":4
|
||||
},
|
||||
"e_QP-e_HF (eV)" : {
|
||||
"Enabled":true,
|
||||
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
|
||||
"Graph":5
|
||||
},
|
||||
"e_QP (eV)" : {
|
||||
"Enabled":true,
|
||||
"Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
|
||||
"Graph":6
|
||||
}
|
||||
}
|
||||
},
|
||||
"MP2": {
|
||||
"Enabled": false,
|
||||
"Labels": {
|
||||
"MP2 correlation energy": {
|
||||
"Enabled":true,
|
||||
"Graph":4
|
||||
},
|
||||
"Direct part":false,
|
||||
"Exchange part":false,
|
||||
"MP2 total energy":true,
|
||||
"MP2 energy":false
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
@ -1,229 +0,0 @@
|
||||
#! /bin/bash
|
||||
|
||||
INPUT=$1
|
||||
|
||||
echo
|
||||
echo '******************************************'
|
||||
echo '*** Extracting information of' $INPUT ' ***'
|
||||
echo '******************************************'
|
||||
echo
|
||||
|
||||
echo
|
||||
echo '*** WFT information ***'
|
||||
echo
|
||||
grep "Hartree-Fock energy" $INPUT
|
||||
EHF=`grep "Hartree-Fock energy" $INPUT | cut -f2 -d"="`
|
||||
grep "MP2 correlation energy" $INPUT
|
||||
EcMP2=`grep "MP2 correlation energy" $INPUT | cut -f2 -d"="`
|
||||
grep "Ec(MP2) =" $INPUT
|
||||
grep "Ec(CCD) =" $INPUT
|
||||
grep "Ec(CCSD) =" $INPUT
|
||||
grep "Ec(CCSD(T)) =" $INPUT
|
||||
|
||||
# echo
|
||||
# echo '*** Gap information: HF, G0F2, GF2, G0W0 & evGW ***'
|
||||
# HF=`grep "HF HOMO-LUMO gap (eV):" $INPUT | cut -f2 -d":"`
|
||||
# G0F2=`grep "GF2 HOMO-LUMO gap (eV):" $INPUT | head -1 | cut -f2 -d":"`
|
||||
# GF2=`grep "GF2 HOMO-LUMO gap (eV):" $INPUT | tail -1 | cut -f2 -d":"`
|
||||
# G0W0=`grep "G0W0 HOMO-LUMO gap (eV):" $INPUT | cut -f2 -d":"`
|
||||
# evGW=`grep "evGW HOMO-LUMO gap (eV):" $INPUT | tail -1 | cut -f2 -d":"`
|
||||
|
||||
# echo -e "\t" $HF "\t" $G0F2 "\t" $GF2 "\t" $G0W0 "\t" $evGW
|
||||
|
||||
echo
|
||||
echo '*** RPA information: Tr@RPA (singlet), Tr@RPA (triplet), AC@RPA (singlet), AC@RPA (triplet) ***'
|
||||
echo
|
||||
Tr_RPA_1=`grep "Tr@RPA correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
|
||||
Tr_RPA_3=`grep "Tr@RPA correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
|
||||
AC_RPA_1=`grep "AC@RPA correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
|
||||
AC_RPA_3=`grep "AC@RPA correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
|
||||
|
||||
echo -e "\t" $Tr_RPA_1 "\t" $Tr_RPA_3 "\t" $AC_RPA_1 "\t" $AC_RPA_3
|
||||
|
||||
echo
|
||||
echo '*** RPAx information: Tr@RPAx (singlet), Tr@RPAx (triplet), AC@RPAx (singlet), AC@RPAx (triplet) ***'
|
||||
echo
|
||||
Tr_RPAx_1=`grep "Tr@RPAx correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
|
||||
Tr_RPAx_3=`grep "Tr@RPAx correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
|
||||
AC_RPAx_1=`grep "AC@RPAx correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
|
||||
AC_RPAx_3=`grep "AC@RPAx correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
|
||||
|
||||
echo -e "\t" $Tr_RPAx_1 "\t" $Tr_RPAx_3 "\t" $AC_RPAx_1 "\t" $AC_RPAx_3
|
||||
|
||||
echo
|
||||
echo '*** G0W0 information: Tr@RPA (singlet), Tr@RPA (triplet), Tr@BSE (singlet), Tr@BSE (triplet), AC@BSE (singlet), AC@BSE (triplet) ***'
|
||||
echo
|
||||
Tr_RPA_G0W0_1=`grep "Tr@RPA@G0W0 correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
|
||||
Tr_RPA_G0W0_3=`grep "Tr@RPA@G0W0 correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
|
||||
Tr_BSE_G0W0_1=`grep "Tr@BSE@G0W0 correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
|
||||
Tr_BSE_G0W0_3=`grep "Tr@BSE@G0W0 correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
|
||||
AC_BSE_G0W0_1=`grep "AC@BSE@G0W0 correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
|
||||
AC_BSE_G0W0_3=`grep "AC@BSE@G0W0 correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
|
||||
|
||||
echo -e "\t" $Tr_RPA_G0W0_1 "\t" $Tr_RPA_G0W0_3 "\t" $Tr_BSE_G0W0_1 "\t" $Tr_BSE_G0W0_3 "\t" $AC_BSE_G0W0_1 "\t" $AC_BSE_G0W0_3
|
||||
|
||||
echo
|
||||
echo '*** evGW information: Tr@RPA (singlet), Tr@RPA (triplet), Tr@BSE (singlet), Tr@BSE (triplet), AC@BSE (singlet), AC@BSE (triplet) ***'
|
||||
echo
|
||||
Tr_RPA_evGW_1=`grep "Tr@RPA@evGW correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
|
||||
Tr_RPA_evGW_3=`grep "Tr@RPA@evGW correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
|
||||
Tr_BSE_evGW_1=`grep "Tr@BSE@evGW correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
|
||||
Tr_BSE_evGW_3=`grep "Tr@BSE@evGW correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
|
||||
AC_BSE_evGW_1=`grep "AC@BSE@evGW correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
|
||||
AC_BSE_evGW_3=`grep "AC@BSE@evGW correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
|
||||
|
||||
echo -e "\t" $Tr_RPA_evGW_1 "\t" $Tr_RPA_evGW_3 "\t" $Tr_BSE_evGW_1 "\t" $Tr_BSE_evGW_3 "\t" $AC_BSE_evGW_1 "\t" $AC_BSE_evGW_3
|
||||
|
||||
|
||||
echo
|
||||
echo '*** qsGW information: Tr@RPA (singlet), Tr@RPA (triplet), Tr@BSE (singlet), Tr@BSE (triplet), AC@BSE (singlet), AC@BSE (triplet) ***'
|
||||
echo
|
||||
Tr_RPA_qsGW_1=`grep "Tr@RPA@qsGW correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
|
||||
Tr_RPA_qsGW_3=`grep "Tr@RPA@qsGW correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
|
||||
Tr_BSE_qsGW_1=`grep "Tr@BSE@qsGW correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
|
||||
Tr_BSE_qsGW_3=`grep "Tr@BSE@qsGW correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
|
||||
AC_BSE_qsGW_1=`grep "AC@BSE@qsGW correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
|
||||
AC_BSE_qsGW_3=`grep "AC@BSE@qsGW correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
|
||||
|
||||
echo -e "\t" $Tr_RPA_qsGW_1 "\t" $Tr_RPA_qsGW_3 "\t" $Tr_BSE_qsGW_1 "\t" $Tr_BSE_qsGW_3 "\t" $AC_BSE_qsGW_1 "\t" $AC_BSE_qsGW_3
|
||||
|
||||
echo
|
||||
echo '*** CIS excitation energy (singlet & triplet) ***'
|
||||
echo
|
||||
|
||||
CIS_1_1=`grep "| 1 |" $INPUT | head -1 | cut -f3 -d"|"`
|
||||
CIS_1_2=`grep "| 2 |" $INPUT | head -1 | cut -f3 -d"|"`
|
||||
CIS_1_3=`grep "| 3 |" $INPUT | head -1 | cut -f3 -d"|"`
|
||||
CIS_1_4=`grep "| 4 |" $INPUT | head -1 | cut -f3 -d"|"`
|
||||
CIS_1_5=`grep "| 5 |" $INPUT | head -1 | cut -f3 -d"|"`
|
||||
|
||||
CIS_3_1=`grep "| 1 |" $INPUT | head -2 | tail -1 | cut -f3 -d"|"`
|
||||
CIS_3_2=`grep "| 2 |" $INPUT | head -2 | tail -1 | cut -f3 -d"|"`
|
||||
CIS_3_3=`grep "| 3 |" $INPUT | head -2 | tail -1 | cut -f3 -d"|"`
|
||||
CIS_3_4=`grep "| 4 |" $INPUT | head -2 | tail -1 | cut -f3 -d"|"`
|
||||
CIS_3_5=`grep "| 5 |" $INPUT | head -2 | tail -1 | cut -f3 -d"|"`
|
||||
|
||||
echo -e "\t" $CIS_1_1 "\t" $CIS_3_1
|
||||
echo -e "\t" $CIS_1_2 "\t" $CIS_3_2
|
||||
echo -e "\t" $CIS_1_3 "\t" $CIS_3_3
|
||||
echo -e "\t" $CIS_1_4 "\t" $CIS_3_4
|
||||
echo -e "\t" $CIS_1_5 "\t" $CIS_3_5
|
||||
|
||||
echo
|
||||
echo '*** RPA excitation energy (singlet & triplet) ***'
|
||||
echo
|
||||
|
||||
RPA_1_1=`grep "| 1 |" $INPUT | head -3 | tail -1 | cut -f3 -d"|"`
|
||||
RPA_1_2=`grep "| 2 |" $INPUT | head -3 | tail -1 | cut -f3 -d"|"`
|
||||
RPA_1_3=`grep "| 3 |" $INPUT | head -3 | tail -1 | cut -f3 -d"|"`
|
||||
RPA_1_4=`grep "| 4 |" $INPUT | head -3 | tail -1 | cut -f3 -d"|"`
|
||||
RPA_1_5=`grep "| 5 |" $INPUT | head -3 | tail -1 | cut -f3 -d"|"`
|
||||
|
||||
RPA_3_1=`grep "| 1 |" $INPUT | head -4 | tail -1 | cut -f3 -d"|"`
|
||||
RPA_3_2=`grep "| 2 |" $INPUT | head -4 | tail -1 | cut -f3 -d"|"`
|
||||
RPA_3_3=`grep "| 3 |" $INPUT | head -4 | tail -1 | cut -f3 -d"|"`
|
||||
RPA_3_4=`grep "| 4 |" $INPUT | head -4 | tail -1 | cut -f3 -d"|"`
|
||||
RPA_3_5=`grep "| 5 |" $INPUT | head -4 | tail -1 | cut -f3 -d"|"`
|
||||
|
||||
echo -e "\t" $RPA_1_1 "\t" $RPA_3_1
|
||||
echo -e "\t" $RPA_1_2 "\t" $RPA_3_2
|
||||
echo -e "\t" $RPA_1_3 "\t" $RPA_3_3
|
||||
echo -e "\t" $RPA_1_4 "\t" $RPA_3_4
|
||||
echo -e "\t" $RPA_1_5 "\t" $RPA_3_5
|
||||
|
||||
echo
|
||||
echo '*** RPAx excitation energy (singlet & triplet) ***'
|
||||
echo
|
||||
|
||||
RPAx_1_1=`grep "| 1 |" $INPUT | head -5 | tail -1 | cut -f3 -d"|"`
|
||||
RPAx_1_2=`grep "| 2 |" $INPUT | head -5 | tail -1 | cut -f3 -d"|"`
|
||||
RPAx_1_3=`grep "| 3 |" $INPUT | head -5 | tail -1 | cut -f3 -d"|"`
|
||||
RPAx_1_4=`grep "| 4 |" $INPUT | head -5 | tail -1 | cut -f3 -d"|"`
|
||||
RPAx_1_5=`grep "| 5 |" $INPUT | head -5 | tail -1 | cut -f3 -d"|"`
|
||||
|
||||
RPAx_3_1=`grep "| 1 |" $INPUT | head -6 | tail -1 | cut -f3 -d"|"`
|
||||
RPAx_3_2=`grep "| 2 |" $INPUT | head -6 | tail -1 | cut -f3 -d"|"`
|
||||
RPAx_3_3=`grep "| 3 |" $INPUT | head -6 | tail -1 | cut -f3 -d"|"`
|
||||
RPAx_3_4=`grep "| 4 |" $INPUT | head -6 | tail -1 | cut -f3 -d"|"`
|
||||
RPAx_3_5=`grep "| 5 |" $INPUT | head -6 | tail -1 | cut -f3 -d"|"`
|
||||
|
||||
echo -e "\t" $RPAx_1_1 "\t" $RPAx_3_1
|
||||
echo -e "\t" $RPAx_1_2 "\t" $RPAx_3_2
|
||||
echo -e "\t" $RPAx_1_3 "\t" $RPAx_3_3
|
||||
echo -e "\t" $RPAx_1_4 "\t" $RPAx_3_4
|
||||
echo -e "\t" $RPAx_1_5 "\t" $RPAx_3_5
|
||||
|
||||
echo
|
||||
echo '*** BSE@G0W0 excitation energy (singlet & triplet) ***'
|
||||
echo
|
||||
|
||||
G0W0_1_1=`grep "| 1 |" $INPUT | head -7 | tail -1 | cut -f3 -d"|"`
|
||||
G0W0_1_2=`grep "| 2 |" $INPUT | head -7 | tail -1 | cut -f3 -d"|"`
|
||||
G0W0_1_3=`grep "| 3 |" $INPUT | head -7 | tail -1 | cut -f3 -d"|"`
|
||||
G0W0_1_4=`grep "| 4 |" $INPUT | head -7 | tail -1 | cut -f3 -d"|"`
|
||||
G0W0_1_5=`grep "| 5 |" $INPUT | head -7 | tail -1 | cut -f3 -d"|"`
|
||||
|
||||
G0W0_3_1=`grep "| 1 |" $INPUT | head -8 | tail -1 | cut -f3 -d"|"`
|
||||
G0W0_3_2=`grep "| 2 |" $INPUT | head -8 | tail -1 | cut -f3 -d"|"`
|
||||
G0W0_3_3=`grep "| 3 |" $INPUT | head -8 | tail -1 | cut -f3 -d"|"`
|
||||
G0W0_3_4=`grep "| 4 |" $INPUT | head -8 | tail -1 | cut -f3 -d"|"`
|
||||
G0W0_3_5=`grep "| 5 |" $INPUT | head -8 | tail -1 | cut -f3 -d"|"`
|
||||
|
||||
echo -e "\t" $G0W0_1_1 "\t" $G0W0_3_1
|
||||
echo -e "\t" $G0W0_1_2 "\t" $G0W0_3_2
|
||||
echo -e "\t" $G0W0_1_3 "\t" $G0W0_3_3
|
||||
echo -e "\t" $G0W0_1_4 "\t" $G0W0_3_4
|
||||
echo -e "\t" $G0W0_1_5 "\t" $G0W0_3_5
|
||||
|
||||
echo
|
||||
echo '*** BSE@evGW excitation energy (singlet & triplet) ***'
|
||||
echo
|
||||
|
||||
evGW_1_1=`grep "| 1 |" $INPUT | head -9 | tail -1 | cut -f3 -d"|"`
|
||||
evGW_1_2=`grep "| 2 |" $INPUT | head -9 | tail -1 | cut -f3 -d"|"`
|
||||
evGW_1_3=`grep "| 3 |" $INPUT | head -9 | tail -1 | cut -f3 -d"|"`
|
||||
evGW_1_4=`grep "| 4 |" $INPUT | head -9 | tail -1 | cut -f3 -d"|"`
|
||||
evGW_1_5=`grep "| 5 |" $INPUT | head -9 | tail -1 | cut -f3 -d"|"`
|
||||
|
||||
evGW_3_1=`grep "| 1 |" $INPUT | head -10 | tail -1 | cut -f3 -d"|"`
|
||||
evGW_3_2=`grep "| 2 |" $INPUT | head -10 | tail -1 | cut -f3 -d"|"`
|
||||
evGW_3_3=`grep "| 3 |" $INPUT | head -10 | tail -1 | cut -f3 -d"|"`
|
||||
evGW_3_4=`grep "| 4 |" $INPUT | head -10 | tail -1 | cut -f3 -d"|"`
|
||||
evGW_3_5=`grep "| 5 |" $INPUT | head -10 | tail -1 | cut -f3 -d"|"`
|
||||
|
||||
echo -e "\t" $evGW_1_1 "\t" $evGW_3_1
|
||||
echo -e "\t" $evGW_1_2 "\t" $evGW_3_2
|
||||
echo -e "\t" $evGW_1_3 "\t" $evGW_3_3
|
||||
echo -e "\t" $evGW_1_4 "\t" $evGW_3_4
|
||||
echo -e "\t" $evGW_1_5 "\t" $evGW_3_5
|
||||
|
||||
echo
|
||||
echo '*** BSE@qsGW excitation energy (singlet & triplet) ***'
|
||||
echo
|
||||
|
||||
qsGW_1_1=`grep "| 1 |" $INPUT | head -11 | tail -1 | cut -f3 -d"|"`
|
||||
qsGW_1_2=`grep "| 2 |" $INPUT | head -11 | tail -1 | cut -f3 -d"|"`
|
||||
qsGW_1_3=`grep "| 3 |" $INPUT | head -11 | tail -1 | cut -f3 -d"|"`
|
||||
qsGW_1_4=`grep "| 4 |" $INPUT | head -11 | tail -1 | cut -f3 -d"|"`
|
||||
qsGW_1_5=`grep "| 5 |" $INPUT | head -11 | tail -1 | cut -f3 -d"|"`
|
||||
|
||||
qsGW_3_1=`grep "| 1 |" $INPUT | head -12 | tail -1 | cut -f3 -d"|"`
|
||||
qsGW_3_2=`grep "| 2 |" $INPUT | head -12 | tail -1 | cut -f3 -d"|"`
|
||||
qsGW_3_3=`grep "| 3 |" $INPUT | head -12 | tail -1 | cut -f3 -d"|"`
|
||||
qsGW_3_4=`grep "| 4 |" $INPUT | head -12 | tail -1 | cut -f3 -d"|"`
|
||||
qsGW_3_5=`grep "| 5 |" $INPUT | head -12 | tail -1 | cut -f3 -d"|"`
|
||||
|
||||
echo -e "\t" $qsGW_1_1 "\t" $qsGW_3_1
|
||||
echo -e "\t" $qsGW_1_2 "\t" $qsGW_3_2
|
||||
echo -e "\t" $qsGW_1_3 "\t" $qsGW_3_3
|
||||
echo -e "\t" $qsGW_1_4 "\t" $qsGW_3_4
|
||||
echo -e "\t" $qsGW_1_5 "\t" $qsGW_3_5
|
||||
|
||||
echo
|
||||
echo '*** MATHEMATICA OUTPUT ***'
|
||||
echo
|
||||
echo -e "\t" $EHF "\t" $EcMP2 "\t" $Tr_RPA_1 "\t" $Tr_RPA_3 "\t" $AC_RPA_1 "\t" $AC_RPA_3 "\t" $Tr_RPAx_1 "\t" $Tr_RPAx_3 "\t" $AC_RPAx_1 "\t" $AC_RPAx_3 "\t" $Tr_RPA_G0W0_1 "\t" $Tr_RPA_G0W0_3 "\t" $Tr_BSE_G0W0_1 "\t" $Tr_BSE_G0W0_3 "\t" $AC_BSE_G0W0_1 "\t" $AC_BSE_G0W0_3 "\t" $CIS_1_1 "\t" $CIS_1_2 "\t" $CIS_1_3 "\t" $CIS_1_4 "\t" $CIS_1_5 "\t" $CIS_3_1 "\t" $CIS_3_2 "\t" $CIS_3_3 "\t" $CIS_3_4 "\t" $CIS_3_5 "\t" $RPA_1_1 "\t" $RPA_1_2 "\t" $RPA_1_3 "\t" $RPA_1_4 "\t" $RPA_1_5 "\t" $RPA_3_1 "\t" $RPA_3_2 "\t" $RPA_3_3 "\t" $RPA_3_4 "\t" $RPA_3_5 "\t" $RPAx_1_1 "\t" $RPAx_1_2 "\t" $RPAx_1_3 "\t" $RPAx_1_4 "\t" $RPAx_1_5 "\t" $RPAx_3_1 "\t" $RPAx_3_2 "\t" $RPAx_3_3 "\t" $RPAx_3_4 "\t" $RPAx_3_5 "\t" $G0W0_1_1 "\t" $G0W0_1_2 "\t" $G0W0_1_3 "\t" $G0W0_1_4 "\t" $G0W0_1_5 "\t" $G0W0_3_1 "\t" $G0W0_3_2 "\t" $G0W0_3_3 "\t" $G0W0_3_4 "\t" $G0W0_3_5 "\t" $Tr_RPA_evGW_1 "\t" $Tr_RPA_evGW_3 "\t" $Tr_BSE_evGW_1 "\t" $Tr_BSE_evGW_3 "\t" $AC_BSE_evGW_1 "\t" $AC_BSE_evGW_3 "\t" $evGW_1_1 "\t" $evGW_1_2 "\t" $evGW_1_3 "\t" $evGW_1_4 "\t" $evGW_1_5 "\t" $evGW_3_1 "\t" $evGW_3_2 "\t" $evGW_3_3 "\t" $evGW_3_4 "\t" $evGW_3_5 "\t" $Tr_RPA_qsGW_1 "\t" $Tr_RPA_qsGW_3 "\t" $Tr_BSE_qsGW_1 "\t" $Tr_BSE_qsGW_3 "\t" $AC_BSE_qsGW_1 "\t" $AC_BSE_qsGW_3 "\t" $qsGW_1_1 "\t" $qsGW_1_2 "\t" $qsGW_1_3 "\t" $qsGW_1_4 "\t" $qsGW_1_5 "\t" $qsGW_3_1 "\t" $qsGW_3_2 "\t" $qsGW_3_3 "\t" $qsGW_3_4 "\t" $qsGW_3_5
|
||||
echo
|
||||
echo '*** DONE ***'
|
||||
echo
|
||||
|
||||
@ -1,41 +0,0 @@
|
||||
#! /bin/bash
|
||||
|
||||
Lmin=1
|
||||
Lmax=1
|
||||
Mmax=10
|
||||
rs=$1
|
||||
|
||||
if [ $# != 1 ]
|
||||
then
|
||||
echo "Please, specify rs value"
|
||||
else
|
||||
|
||||
echo "------------------------"
|
||||
echo "Maxmium L value = " $Lmax
|
||||
echo "Maxmium M value = " $Mmax
|
||||
echo "------------------------"
|
||||
echo
|
||||
|
||||
for (( L=$Lmin ; L<=$Lmax ; L++ )) ; do
|
||||
|
||||
ne=$(bc -l <<< "(2*($L+1)*($L+1))")
|
||||
echo
|
||||
echo "------------------------"
|
||||
echo "Number of electrons = " $ne
|
||||
echo "------------------------"
|
||||
echo
|
||||
|
||||
for (( M=$L+1 ; M<=$Mmax ; M++ )) ; do
|
||||
|
||||
nb=$(bc -l <<< "(($M+1)*($M+1))")
|
||||
echo "Number of basis functions = " $nb
|
||||
echo -e "# rs \n" $rs > input/sph
|
||||
./GoSph $ne $M > out/Sph_${ne}_${nb}.out
|
||||
grep "Total CPU time for QuAcK =" out/Sph_${ne}_${nb}.out
|
||||
|
||||
done
|
||||
|
||||
done
|
||||
|
||||
fi
|
||||
|
||||
@ -1,119 +0,0 @@
|
||||
#! /bin/bash
|
||||
|
||||
MOL=$1
|
||||
BASIS=$2
|
||||
|
||||
w_start=0.00
|
||||
w_end=1.05
|
||||
dw=0.05
|
||||
|
||||
w1=0.00
|
||||
|
||||
XF=$3
|
||||
CF=$4
|
||||
|
||||
# for H
|
||||
#aw1="1.49852 7.79815 25.1445"
|
||||
#aw2="0.424545 -0.0382349 -0.32472"
|
||||
|
||||
|
||||
# for He
|
||||
#aw1="0.429447 0.053506 -0.339391"
|
||||
#aw2="0.254939 -0.0893396 0.00765453"
|
||||
|
||||
# for H2
|
||||
aw1="0.445525 0.0901503 -0.286898"
|
||||
aw2="0.191734 -0.0364788 -0.017035"
|
||||
|
||||
# for Li
|
||||
#aw1="0.055105 -0.00943825 -0.0267771"
|
||||
#aw2="0.0359827 0.0096623 -0.0173542"
|
||||
|
||||
# for Li+
|
||||
#aw1="0.503566, 0.137076, -0.348529"
|
||||
#aw2="0.0553828, 0.00830375, -0.0234602"
|
||||
|
||||
|
||||
# for B
|
||||
#aw1="0.052676 -0.00624118 -0.000368825"
|
||||
#aw2="0.0385558 -0.0015764 -0.000894297"
|
||||
|
||||
# for O
|
||||
#aw1="-0.0187067 -0.0141017 -0.0100849"
|
||||
#aw2="0.00544868 -0.0000118236 -0.000163245"
|
||||
|
||||
# for Al
|
||||
#aw1="-0.00201219 -0.00371002 -0.00212719"
|
||||
#aw2="-0.00117715 0.00188738 -0.000414761"
|
||||
|
||||
# for Be
|
||||
#aw1="0.0663282, -0.0117682, -0.0335909"
|
||||
#aw2="0.0479262, 0.00966351, -0.0208712"
|
||||
|
||||
|
||||
DATA=${MOL}_${BASIS}_${XF}_${CF}_${w2}.dat
|
||||
rm $DATA
|
||||
touch $DATA
|
||||
|
||||
for w2 in $(seq $w_start $dw $w_end)
|
||||
do
|
||||
## w2=${w1}
|
||||
echo "# Restricted or unrestricted KS calculation" > input/dft
|
||||
echo " eDFT-UKS" >> input/dft
|
||||
echo "# exchange rung:" >> input/dft
|
||||
echo "# Hartree = 0" >> input/dft
|
||||
echo "# LDA = 1: RS51,RMFL20" >> input/dft
|
||||
echo "# GGA = 2: RB88" >> input/dft
|
||||
echo "# Hybrid = 4" >> input/dft
|
||||
echo "# Hartree-Fock = 666" >> input/dft
|
||||
echo " 1 $XF " >> input/dft
|
||||
echo "# correlation rung: " >> input/dft
|
||||
echo "# Hartree = 0" >> input/dft
|
||||
echo "# LDA = 1: RVWN5,RMFL20" >> input/dft
|
||||
echo "# GGA = 2: " >> input/dft
|
||||
echo "# Hybrid = 4: " >> input/dft
|
||||
echo "# Hartree-Fock = 666" >> input/dft
|
||||
echo " 0 $CF " >> input/dft
|
||||
echo "# quadrature grid SG-n" >> input/dft
|
||||
echo " 1" >> input/dft
|
||||
echo "# Number of states in ensemble (nEns)" >> input/dft
|
||||
echo " 3" >> input/dft
|
||||
echo "# occupation numbers of orbitals nO and nO+1" >> input/dft
|
||||
echo " 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 " >> input/dft
|
||||
echo " 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 " >> input/dft
|
||||
echo " " >> input/dft
|
||||
echo " 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 " >> input/dft
|
||||
echo " 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 " >> input/dft
|
||||
echo " " >> input/dft
|
||||
echo " 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 " >> input/dft
|
||||
echo " 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 " >> input/dft
|
||||
echo "# Ensemble weights: wEns(1),...,wEns(nEns-1)" >> input/dft
|
||||
echo " ${w1} ${w2} " >> input/dft
|
||||
echo "# Ncentered ? 0 for NO " >> input/dft
|
||||
echo " 0 " >> input/dft
|
||||
echo "# Parameters for CC weight-dependent exchange functional" >> input/dft
|
||||
echo ${aw1} >> input/dft
|
||||
echo ${aw2} >> input/dft
|
||||
echo "# choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2" >> input/dft
|
||||
echo "2" >> input/dft
|
||||
echo "# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type" >> input/dft
|
||||
echo " 1000 0.00001 T 5 1 1" >> input/dft
|
||||
OUTPUT=${MOL}_${BASIS}_${XF}_${CF}_${w2}.out
|
||||
./GoXC $MOL $BASIS > ${OUTPUT}
|
||||
Ew=`grep "Ensemble energy:" ${OUTPUT} | cut -d":" -f 2 | sed 's/au//'`
|
||||
E0=`grep "Individual energy state 1:" ${OUTPUT} | cut -d":" -f 2 | sed 's/au//'`
|
||||
E1=`grep "Individual energy state 2:" ${OUTPUT} | cut -d":" -f 2 | sed 's/au//'`
|
||||
E2=`grep "Individual energy state 3:" ${OUTPUT} | cut -d":" -f 2 | sed 's/au//'`
|
||||
IP=`grep "Ionization Potential" ${OUTPUT} | grep " au" | tail -1 | cut -d":" -f 2 | sed 's/au//'`
|
||||
EA=`grep "Electronic Affinity" ${OUTPUT} | grep " au" | tail -1 | cut -d":" -f 2 | sed 's/au//'`
|
||||
FG=`grep "Fundamental Gap" ${OUTPUT} | grep " au" | tail -1 | cut -d":" -f 2 | sed 's/au//'`
|
||||
Ex=`grep "Exchange energy:" ${OUTPUT} | cut -d":" -f 2 | sed 's/au//'`
|
||||
HOMOa=`grep "HOMO a energy:" ${OUTPUT} | cut -d":" -f 2 | sed 's/eV//'`
|
||||
LUMOa=`grep "LUMO a energy:" ${OUTPUT} | cut -d":" -f 2 | sed 's/eV//'`
|
||||
HOMOb=`grep "HOMO a energy:" ${OUTPUT} | cut -d":" -f 2 | sed 's/eV//'`
|
||||
LUMOb=`grep "LUMO b energy:" ${OUTPUT} | cut -d":" -f 2 | sed 's/eV//'`
|
||||
|
||||
echo $w1 $w2 $Ew $E0 $E1 $E2 $IP $EA $FG $Ex $HOMOa $LUMOa $HOMOb $LUMOb
|
||||
echo $w1 $w2 $Ew $E0 $E1 $E2 $IP $EA $FG $Ex $HOMOa $LUMOa $HOMOb $LUMOb >> ${DATA}
|
||||
done
|
||||
|
||||
BIN
utils/fsplit
BIN
utils/fsplit
Binary file not shown.
Loading…
x
Reference in New Issue
Block a user