diff --git a/Manuscript/G2-srDFT.pdf b/Manuscript/G2-srDFT.pdf index c0e444d..b794092 100644 Binary files a/Manuscript/G2-srDFT.pdf and b/Manuscript/G2-srDFT.pdf differ diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index 1ec6246..a7ef2c9 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -548,13 +548,14 @@ Regarding the wave function chosen to define the local range-separation paramete \hline & ex (FC)FCI+PBE & 225.8 & 227.6 & 228.4 & 228.6 & \\ & ex (FC)FCI+PBE -val & 228.0 & 227.8 & 228.5 & 228.6 & \\ - & ex FCI & 202.0 & 218.5 & 224.3 & ----- & \\ \hline - & ex FCI+LDA & 217.8 & 226.8 & 229.0 & ----- & \\ - & ex FCI+LDA-val & 218.8 & 226.9 & 229.0 & ----- & \\ + & ex FCI & 202.0 & 218.5 & 224.3 & 227.1 & \\ \hline - & ex FCI+PBE & 226.2 & 228.2 & 229.0 & ----- & \\ - & ex FCI+PBE -val & 227.8 & 228.2 & 229.0 & ----- & \\ + & ex FCI+LDA & 217.8 & 226.8 & 229.0 & 229.9 & \\ + & ex FCI+LDA-val & 218.8 & 226.9 & 229.0 & 229.9 & \\ + \hline + & ex FCI+PBE & 226.2 & 228.2 & 229.0 & 229.3 & \\ + & ex FCI+PBE -val & 227.8 & 228.2 & 229.0 & 229.2 & \\ \\ \end{tabular} \end{ruledtabular} diff --git a/Ref/Molecules/g09_zmat_to_qp_create.py b/Ref/Molecules/g09_zmat_to_qp_create.py new file mode 100755 index 0000000..3efb614 --- /dev/null +++ b/Ref/Molecules/g09_zmat_to_qp_create.py @@ -0,0 +1,57 @@ +#!/usr/bin/env python2 + +import sys +import os + +def findall(sub, string): + """ + >>> text = "Allowed Hello Hollow" + >>> tuple(findall('ll', text)) + (1, 10, 16) + """ + index = 0 - len(sub) + try: + while True: + index = string.index(sub, index + len(sub)) + yield index + except ValueError: + pass + +filepath = sys.argv[1] +basis = sys.argv[2] +icount = 0 +zmat = [] +with open(filepath, "r") as fp: + cipsi = [] + for line in fp: + if (icount == 0 ): + a=line.split(',') + charge = int(a[0]) + spin = int(a[1]) + else: + a=line.split() + if(len(a)>0): + n=a[0].count(',') + if(n > 6): + listfind=list(findall(',', a[0])) + char=a[0] + a[0]=char[0:listfind[n-1]] + + b=a[0].replace(',', ' ') + b=b.replace('=', ' ') + zmat.append(b) + else: + b=" " + zmat.append(b) + + icount += 1 + +c = filepath.split('.') +file_origin = c[0] +ezfio = file_origin+".ezfio" +zmat_file = file_origin+".zmt" +file_zmat = open(zmat_file,"w+") +for l in zmat: + file_zmat.write(l +'\n') + +print("qp_create_ezfio -m %s -c %s -b %s -o %s %s" % (spin,charge,basis,ezfio,zmat_file))