update frag

examples/frag.py

 import frag_sol
 
-xyz = '''H 0.0 0.0 0.0
+xyz = '''
+H 0.0 0.0 0.0
 O 0.0 0.0 1.0
 O 0.0 0.0 2.0
 H 0.0 0.0 3.0
@@ -34,7 +35,8 @@ wfnpath = 'D:\\xxx\\yyy\\frag'
 ## the optput wfn will be frag0.wfn, frag1.wfn, ...
 
 #                         frags       charges  spins
-frag_sol.from_frag(xyz, [[1,2],[3,4]], [0,0],[1,-1], gjfhead, scrfhead, 'frag', basis, wfnpath)
+#frag_sol.from_frag(xyz, [[1,2],[3,4]], [0,0],[1,-1], gjfhead, scrfhead, 'frag', basis, wfnpath)
+frag_sol.from_frag(xyz, ['1-2,4','3'], [0,0],[0,0], gjfhead, scrfhead, 'frag', basis, wfnpath)
 
 # spin = 0 for singlet, 1 for doublet, ...
 # please ensure sum of spins equals spin of the total system

examples/frag0.gjf

@@ -4,9 +4,10 @@
 
 title
 
-0 2
+0 0
 H     0.00000    0.00000    0.00000
 O     0.00000    0.00000    1.00000
+H     0.00000    0.00000    3.00000
 
 -O -H
 TZVP
@@ -20,10 +21,9 @@ SDD
 
 eps=1.0
 epsinf=1.0
-ExtraSph=2
+ExtraSph=1
 
     0.00000    0.00000    2.00000     1.75000
-    0.00000    0.00000    3.00000     1.44300
 
 D:\xxx\yyy\frag0.wfn
 

examples/frag1.gjf

@@ -4,9 +4,8 @@
 
 title
 
-0 -2
+0 0
 O     0.00000    0.00000    2.00000
-H     0.00000    0.00000    3.00000
 
 -O -H
 TZVP
@@ -20,10 +19,11 @@ SDD
 
 eps=1.0
 epsinf=1.0
-ExtraSph=2
+ExtraSph=3
 
     0.00000    0.00000    0.00000     1.44300
     0.00000    0.00000    1.00000     1.75000
+    0.00000    0.00000    3.00000     1.44300
 
 D:\xxx\yyy\frag1.wfn
 

frag_sol.py

@@ -8,6 +8,8 @@ def from_frag(xyz, frags, chgs, spins, gjfhead='', scrfhead='', gjfname='', basi
 #    mol.verbose = 1
 #    mol.build()
 #
+    if isinstance(frags[0], str):
+        frags = str2list(frags)
     guess_frag(xyz, frags, chgs, spins, gjfhead.lstrip('\n'), scrfhead, gjfname, basis, wfnpath)
 
 def spin_p2g(spin):
@@ -17,6 +19,20 @@ def spin_p2g(spin):
         spin = spin - 1
     return spin
 
+def str2list(frags):
+    flist = []
+    for frag in frags:
+        alist = []
+        for s in frag.split(','):
+            if '-' in s:
+               start = int(s.split('-')[0])
+               end = int(s.split('-')[1])
+            else:
+               start = int(s)
+               end = int(s)
+            alist += range(start, end+1)
+        flist.append(alist)
+    return flist
 
 
 def guess_frag(xyz, frags, chgs, spins, gjfhead, scrfhead, gjfname, basis, wfnpath):