From bf7cc8dadad5686e60f4210edd2a300aaabb1969 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 14 Oct 2020 23:31:14 +0200 Subject: [PATCH] clean up --- basis/aug-cc-pvtz.native | 4431 +++++++++++++++++++++++++ scripts/PyDuck | 321 ++ scripts/PyOptions.json | 145 + scripts/PyOptions.template.json | 145 + scripts/scan_w.sh | 119 + src/eDFT/US51_lda_exchange_energy.f90 | 47 +- 6 files changed, 5185 insertions(+), 23 deletions(-) create mode 100644 basis/aug-cc-pvtz.native create mode 100755 scripts/PyDuck create mode 100644 scripts/PyOptions.json create mode 100644 scripts/PyOptions.template.json create mode 100755 scripts/scan_w.sh diff --git a/basis/aug-cc-pvtz.native b/basis/aug-cc-pvtz.native new file mode 100644 index 0000000..5a5fd36 --- /dev/null +++ b/basis/aug-cc-pvtz.native @@ -0,0 +1,4431 @@ +HYDROGEN +S 3 + 1 33.8700000 0.0060680 + 2 5.0950000 0.0453080 + 3 1.1590000 0.2028220 +S 1 + 1 0.3258000 1.0000000 +S 1 + 1 0.1027000 1.0000000 +S 1 + 1 0.0252600 1.0000000 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index 0000000..25016c9 --- /dev/null +++ b/scripts/PyDuck @@ -0,0 +1,321 @@ +#!/usr/bin/env python2 +import sys +from termcolor import colored +import shlex +from subprocess import Popen, PIPE +import itertools +import re +import numpy as np +import os +from shutil import copy2 +import matplotlib.pyplot as plt +import json +from math import * +from collections import OrderedDict +import csv +import argparse +def GetDuckDir(): + return os.path.dirname(os.path.realpath(__file__)) + +def nNucl(molbaselines): + return float(molbaselines[1].split()[0]) + +def isMononucle(molbaselines): + return nNucl(molbaselines)==1 + +def openfileindir(path,readwrite): + mydir=os.path.dirname(path) + if not os.path.exists(mydir) and mydir!="": + os.makedirs(mydir) + return open(path,readwrite) +def outfile(Outdic,item,index=None): + itemdata=Outdic[item] + if itemdata["Enabled"]: + fmt=itemdata["Format"] + if index is not None: + filename=fmt.format(index) + else: + filename=fmt + if "Parent" in Outdic: + path=os.path.join(Outdic["Parent"],filename) + else: + path=filename + return openfileindir(path,'w') + else: + return + +def runDuck(mol,basis,x,molbaselines,molbase,basisbase): + #gennerate molecule file + currdir=os.getcwd() + os.chdir(GetDuckDir()) + molname='.'.join([mol,str(x)]) + lstw=list() + for i,line in enumerate(molbaselines): + if i<3: + lstw.append(line) + else: + if isMononucle(molbaselines): + if i==3: + lstw.append(' '.join([str(x)]+line.split()[1:])) + else: + v=[float(abs(x))/float(2),float(-abs(x)/float(2))] + val=v[i-3] + lstw.append(' '.join([line.split()[0],'0.','0.',str(val)])) + junkfiles=list() + with open(molbase+molname,'w') as n: + junkfiles.append(n.name) + n.write(os.linesep.join(lstw)) + #Copy basis + basisfile=basisbase+'.'.join([mol,basis]) + newbasisfile=basisbase+'.'.join([molname,basis]) + copy2(basisfile,newbasisfile) + junkfiles.append(newbasisfile) + #start child process Goduck + cmd=" ".join(["./GoDuck",molname, basis]) + Duck=Popen(shlex.split(cmd),stdout=PIPE) + (DuckOut, DuckErr) = Duck.communicate() + excode=Duck.wait() + for junk in junkfiles: + os.remove(junk) + os.chdir(currdir) + return (excode,DuckOut,DuckErr) + +def addvalue(dic,key,x,y): + if key not in dic: + dic[key]=list() + dic[key].append(y) + print(key) + print(x,y) + +def main(mol): + #get basepath for files + molbase='examples/molecule.' + basisbase=molbase.replace('molecule','basis') + with open('PyOptions.json','r') as jfile: + options=json.loads(jfile.read()) + basis=str(options['Basis']) + #Get mehtod to analyse + methodsdic=options['Methods'] + #Get datas to analyse in this method + scandic=options['Scan'] + scan=np.arange(scandic['Start'],scandic['Stop']+scandic['Step'],scandic['Step']) + print(scan) + mymethods=dict() + alllabels=list() + for method,methoddatas in methodsdic.iteritems(): + if methoddatas['Enabled']: + mymethods[method]=methoddatas + for label,labeldatas in methoddatas['Labels'].iteritems(): + if type(labeldatas) is dict: + enabled=labeldatas['Enabled'] + else: + enabled=labeldatas + if enabled and label not in alllabels: + alllabels.append(label) + graphdic=dict() + errorconvstring="Convergence failed" + with open(os.path.join(GetDuckDir(),molbase+mol),'r') as b: + molbaselines=b.read().splitlines() + if isMononucle(molbaselines): + print('monoatomic system: variation of the nuclear charge') + else: + print('polyatomic system: variation is on the distance') + for x in scan: + (DuckExit,DuckOut,DuckErr)=runDuck(mol,basis,x,molbaselines,molbase,basisbase) + #print DuckOut on file or not + if "Outputs" in options: + outdat=options["Outputs"] + if 'DuckOutput' in outdat: + outopt=outdat["DuckOutput"] + if outopt['Enabled']: + if outopt['Multiple']: + duckoutf=outfile(outopt,"DuckOutput",x) + else: + if x==scan[0]: + duckoutf=outfile(outdat,"DuckOutput") + duckoutf.write('Z' if isMononucle(molbaselines) else 'Distance'+' '+str(x)+os.linesep+os.linesep) + duckoutf.write(DuckOut) + if outopt['Multiple']: + duckoutf.close() + print("GoDuk exit code " + str(DuckExit)) + if DuckExit !=0: + #if GoDuck is not happy + print(DuckErr) + sys.exit(-1) + #get all data for the method + for method,methoddatas in mymethods.iteritems(): + isnan=False + if '{0}' in method: + if "index" in methoddatas: + methodheaders=[method.format(str(x)) for x in methoddatas['Index']] + else: + try: + print(method) + reglist=re.findall('(\d+)'.join([re.escape(s) for s in method.split('{0}')]),DuckOut) + print(reglist) + final=max([(int(i[0]) if type(i) is tuple else int(i)) for i in reglist]) + print(final) + methodheaders=[method.format(str(final))] + except: + isnan=True + methodheaders=[None] + method=method.replace('{0}','') + else: + methodheaders=list([method]) + for methodheader in methodheaders: + if len(methodheaders)!=1: + method=methodheader + lbldic=methoddatas['Labels'] + print(methodheader) + if methodheader is None: + methodtxt='' + else: + it=itertools.dropwhile(lambda line: methodheader + ' calculation' not in line , DuckOut.splitlines()) + it=itertools.takewhile(lambda line: 'Total CPU time for ' not in line, it) + methodtxt=os.linesep.join(it) + if errorconvstring in methodtxt: + print(colored(' '.join([method, errorconvstring, '!!!!!']),'red')) + isnan=True + if methodtxt=='': + print(colored('No data' +os.linesep+ 'RHF scf not converged or method not enabled','red')) + isnan=True + #find the expected values + for label,labeldatas in lbldic.iteritems(): + if type(labeldatas) is dict: + indexed=('Index' in labeldatas) + enabled=labeldatas['Enabled'] + graph=labeldatas['Graph'] if 'Graph' in labeldatas else 1 + else: + enabled=labeldatas + graph=1 + indexed=False + if enabled: + if graph not in graphdic: + graphdic[graph]=OrderedDict() + y=graphdic[graph] + if not indexed: + v=np.nan + print(method) + print(label) + if not isnan: + try: + m=re.search('\s+'.join([re.escape(w) for w in label.split()]) + "\s+(?:"+re.escape("(eV):")+"\s+)?(?:=\s+)?(-?\d+.?\d*)",methodtxt) + v=m.group(1) + except: + v=np.nan + addvalue(y,(method,label),x,v) + else: + startindex=-1 + columnindex=-1 + linedtxt=methodtxt.split(os.linesep) + for n,line in enumerate(linedtxt): + if all(x in line for x in ['|',' '+label+' ','#']): + startindex=n+2 + columnindex=[s.strip() for s in line.split('|')].index(label) + break + with open(os.path.join(GetDuckDir(),'input','molecule'),'r') as molfile: + molfile.readline() + line=molfile.readline() + nel=int(line.split()[1]) + print(nel) + HOMO=int(nel/2) + HO=HOMO + LUMO=HOMO+1 + BV=LUMO + for i in labeldatas['Index']: + v=np.nan + if type(i) is str or type(i) is unicode: + ival=eval(i) + if type(ival) is not int: + print('Index '+ str(i) + 'must be integer') + sys.exit(-2) + else: + ival=i + v=np.nan + if not isnan: + try: + if startindex!=-1 and columnindex!=-1: + line=linedtxt[startindex+ival-1] + v=float(line.split('|')[columnindex].split()[0]) + print(method) + print(label) + print(i) + else: + v=np.nan + except: + v=np.nan + key=(method,label,i) + addvalue(y,key,x,v) + tpl=(x,scan.tolist().index(x)+1,len(y[key])) + print(tpl) + if tpl[1]-tpl[2]: + sys.exit() + #define graph grid + maxgraph=max(graphdic.keys()) + maxrow=int(round(sqrt(maxgraph))) + maxcol=int(ceil(float(maxgraph)/float(maxrow))) + #define label ls + for graph,y in graphdic.iteritems(): + datas=list() + datas.append(["#x"]+scan.tolist()) + if len(y.keys())!=0: + plt.subplot(maxrow,maxcol,graph) + plt.xlabel('Z' if isMononucle(molbaselines) else 'Distance '+mol) + ylbls=list([basis]) + for i in range(0,2): + lst=list(set([key[i] for key in y.keys()])) + if len(lst)==1: + ylbls.append(lst[0]) + plt.ylabel(' '.join(ylbls)) + print('Legend') + print(list(y.keys())) + for key,values in y.iteritems(): + legend=list() + for el in key[0:2]: + if el not in ylbls: + legend.append(el) + if len(key)>2: + legend.append(str(key[2])) + #plot curves + lbl=' '.join(legend) + plt.plot(scan,y[key],'-o',label=lbl) + #print("min",x[y.index(min(y))]/2) + #generate legends + plt.legend() + dataout=False + if "Outputs" in options: + outputs=options['Outputs'] + if "DataOutput" in outputs: + DataOutput=outputs['DataOutput'] + dataout=DataOutput['Enabled'] + if dataout: + fmtlegendf='{0}({1})' + datas.append([fmtlegendf.format("y",lbl)]+y[key]) + if dataout: + csvdatas=zip(*datas) + with outfile(outputs,"DataOutput",graph) as csvf: + writer = csv.writer(csvf, delimiter=' ') + writer.writerow(['#']+ylbls) + writer.writerows(csvdatas) + #show graph + if "Outputs" in options: + outputs=options['Outputs'] + if "FigureOutput" in outputs: + figout=outputs["FigureOutput"] + if figout["Enabled"]: + plt.savefig(figout['Path']) + plt.show() +if __name__ == '__main__': + parser=argparse.ArgumentParser() + parser.add_argument("mol",nargs='?', help="molecule to compute",type=str) + parser.add_argument("-c,--copy", help="Copy sample option file",action="store_true",dest="copy") + args = parser.parse_args() + if len(sys.argv)==1: + parser.print_help() + else: + if args.copy: + copy2(os.path.join(GetDuckDir(),"PyOptions.template.json"),"PyOptions.json") + if args.mol is not None: + os.system("vim PyOptions.json") + if args.mol is not None: + main(args.mol) diff --git a/scripts/PyOptions.json b/scripts/PyOptions.json new file mode 100644 index 0000000..055b3aa --- /dev/null +++ b/scripts/PyOptions.json @@ -0,0 +1,145 @@ +{ + "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 + } + } + } +} diff --git a/scripts/PyOptions.template.json b/scripts/PyOptions.template.json new file mode 100644 index 0000000..055b3aa --- /dev/null +++ b/scripts/PyOptions.template.json @@ -0,0 +1,145 @@ +{ + "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 + } + } + } +} diff --git a/scripts/scan_w.sh b/scripts/scan_w.sh new file mode 100755 index 0000000..e79e50a --- /dev/null +++ b/scripts/scan_w.sh @@ -0,0 +1,119 @@ +#! /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 + diff --git a/src/eDFT/US51_lda_exchange_energy.f90 b/src/eDFT/US51_lda_exchange_energy.f90 index 382af99..b21d673 100644 --- a/src/eDFT/US51_lda_exchange_energy.f90 +++ b/src/eDFT/US51_lda_exchange_energy.f90 @@ -1,4 +1,4 @@ -subroutine US51_lda_exchange_energy(nGrid,weight,rho,ExLDA) +subroutine US51_lda_exchange_energy(nGrid,weight,rho,Ex) use xc_f90_lib_m @@ -15,40 +15,41 @@ subroutine US51_lda_exchange_energy(nGrid,weight,rho,ExLDA) ! Local variables - integer(8) :: nGri8 integer :: iG - double precision :: r - double precision,allocatable :: Ex(:) - - TYPE(xc_f90_func_t) :: xc_func - TYPE(xc_f90_func_info_t) :: xc_info - integer :: func_id = 1 + double precision :: alpha,r,alphaw,a2,b2,c2,a1,b1,c1 ! Output variables - double precision :: ExLDA + double precision :: Ex -! Memory allocation - - nGri8 = int(nGrid,8) - print*,nGri8 - allocate(Ex(nGrid)) +! Cxw2 parameters for He N->N+1 +! a2 = 0.135068d0 +! b2 = -0.00774769d0 +! c2 = -0.0278205d0 - call xc_f90_func_init(xc_func, func_id, XC_POLARIZED) - xc_info = xc_f90_func_get_info(xc_func) - call xc_f90_lda_exc(xc_func, nGri8, rho(1), Ex(1)) +! Cxw1 parameters for He N->N-1 +! a1 = 0.420243d0 +! b1 = 0.0700561d0 +! c1 = -0.288301d0 - ExLDA = 0d0 +! Cx coefficient for Slater LDA exchange -! do iG=1,nGrid + alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0) -! write(*,"(F8.6,1X,F9.6)") rho(iG), Ex(iG) +! alphaw = alpha*(1d0 - wEns(2)*(1d0 - wEns(2))*(a1 + b1*(wEns(2) - 0.5d0) + c1*(wEns(2) - 0.5d0)**2)) +! Compute LDA exchange energy -! ExLDA = ExLDA + weight(iG)*Ex(iG) + Ex = 0d0 + do iG=1,nGrid -! enddo + r = max(0d0,rho(iG)) - call xc_f90_func_end(xc_func) + if(r > threshold) then + Ex = Ex + weight(iG)*alpha*r**(4d0/3d0) + + endif + + enddo end subroutine US51_lda_exchange_energy