From c1a7f210a5d1c6cfe3f7df15919eae4358c988b3 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 20 Apr 2022 18:58:49 +0200 Subject: [PATCH] Improve basis set detection in G16 --- resultsFile/Modules/gaussianFile.py | 13 ++++++------- 1 file changed, 6 insertions(+), 7 deletions(-) diff --git a/resultsFile/Modules/gaussianFile.py b/resultsFile/Modules/gaussianFile.py index 2cf0fa5..5d6c525 100755 --- a/resultsFile/Modules/gaussianFile.py +++ b/resultsFile/Modules/gaussianFile.py @@ -385,8 +385,7 @@ class gaussianFile(resultsFile.resultsFileX): pass pos += 1 basis_read = [] - full_line = self.text[pos] - line = full_line.split() + line = self.text[pos].split() iatom=0 atom = line[1] while pos < end: @@ -399,8 +398,7 @@ class gaussianFile(resultsFile.resultsFileX): atom = line[1] bf = [] pos+=1 - full_line = self.text[pos] - line = full_line.split() + line = self.text[pos].split() for k in range(nfunc): expo = float(line[0].replace('D','E')) coef = float(line[1].replace('D','E')) @@ -410,11 +408,12 @@ class gaussianFile(resultsFile.resultsFileX): else: bf.append( [expo,coef] ) pos += 1 - full_line = self.text[pos] - line = full_line.split() + line = self.text[pos].split() if len(bf) > 0: basis_read.append( [index,sym,bf,iatom] ) - if "basis functions" in full_line or "=" in full_line: + if line[0].startswith('==============='): + pos = end + if "functions" in line: pos = end else: print("GFPRINT should be present in the gaussian keywords.")