gamess2qmc can now find orbitals from MCSCF. Beware, though! It's easy

to pick up the wrong orbitals.
QWalk · Apr 25, 2017 · 35b2ef5 · 35b2ef5
1 parent f42142d
commit 35b2ef5
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Showing 2 changed files with 5 additions and 6 deletions.
diff --git a/src/converter/gamess2qmc.cpp b/src/converter/gamess2qmc.cpp
@@ -411,12 +411,11 @@ void read_gamess_output(string & outputfilename,
       }
 
     }
-
-
     else if(words.size() > 4 && words[0] == "FINAL" && words[2] == "ENERGY") {
       eref=atof(words[4].c_str());
     }
-    else if(words.size() > 0 && words[0]=="SCFTYP=RHF") {
+    else if(words.size() > 0 && 
+            (words[0]=="SCFTYP=RHF" or words[0]=="SCFTYP=MCSCF") ) {
       slwriter.calctype="RHF";
     }
     else if(words.size() > 0 && words[0]=="SCFTYP=ROHF") {

diff --git a/utils/cubetools.py b/utils/cubetools.py
@@ -8,20 +8,20 @@ def read_cube(filename):
   cube['type']=f.readline()
   spl=f.readline().split()
   cube['natoms']=int(spl[0])
-  cube['origin']=map(float, spl[1:])
+  cube['origin']=list(map(float, spl[1:]))
   cube['npoints']=np.array([0,0,0])
   cube['latvec']=np.zeros((3,3))
   for i in range(0,3):
     spl=f.readline().split()
     cube['npoints'][i]=int(spl[0])
-    cube['latvec'][i,:]=map(float,spl[1:])
+    cube['latvec'][i,:]=list(map(float,spl[1:]))
   natoms=cube['natoms']
   cube['atomname']=[]
   cube['atomxyz']=np.zeros((natoms,3))
   for i in range(0,natoms):
     spl=f.readline().split()
     cube['atomname'].append(spl[0])
-    cube['atomxyz'][i,:]=map(float,spl[2:])
+    cube['atomxyz'][i,:]=list(map(float,spl[2:]))
   cube['data']=np.zeros(cube['npoints'])
   vector=[]
   while True: