updated Input_G1

Ref/Inputs_G1/C2H2

@@ -1,9 +0,0 @@
-C
-C 1 CC
-X 2 1. 1 90.
-H 2 CH 3 90. 1 180. 0
-X 1 1. 2 90. 3 180. 0
-H 1 CH 5 90. 2 180. 0
- 
-CC=1.1989086
-CH=1.06216907

Ref/Inputs_G1/CH4.g09_zmat

@@ -0,0 +1,8 @@
+0,1
+C
+H,1,RCH
+H,1,RCH,2,109.47122063
+H,1,RCH,2,109.47122063,3,109.47122063,1
+H,1,RCH,2,109.47122063,3,109.47122063,-1
+
+RCH=1.09185419

Ref/Inputs_G1/CH4.xyz

@@ -1,8 +1,7 @@
+4
 0,1
-C
+C   0.00000000000000 0.00000000000000 0.00000000000000
-H,1,RCH
+H   1.19124933910072 1.19124933910072 1.19124933910072
-H,1,RCH,2,109.47122063
+H   -1.19124933910072 -1.19124933910072 1.19124933910072
-H,1,RCH,2,109.47122063,3,109.47122063,1
+H   1.19124933910072 -1.19124933910072 -1.19124933910072
-H,1,RCH,2,109.47122063,3,109.47122063,-1
+H  -1.19124933910072 1.19124933910072 -1.19124933910072
-
-RCH=1.09185419

Ref/Inputs_G1/N2H4.xyz

@@ -1,15 +0,0 @@
-0,1
-N
-N,1,AA
-H,1,AH4,2,H4AA
-H,1,AH5,2,H5AA,3,H4AH5,1
-H,2,AH4,1,H4AA,3,H4AAH7,0
-H,2,AH5,1,H5AA,5,H4AH5,1
-
-AA=1.43687706
-AH4=1.01893091
-AH5=1.01495037
-H4AA=111.61361711
-H5AA=106.79854321
-H4AH5=106.64730213
-H4AAH7=27.6651151

Ref/Inputs_G1/PH2.zmt

@@ -0,0 +1,7 @@
+P
+X 1 1.
+H 1 R 2 A
+H 1 R 2 A 3 180.
+ 
+R 1.42692167
+A 45.79311753

Ref/Inputs_G1/atomization_energies

@@ -1,3 +1,4 @@
+# atomization energies (in kJ/mol) for valence only or including core-valence effects
             val                full 
 BeH         212.50             212.50         
 C2H2        1685.16            1695.79

Ref/Inputs_G1/qp_create_ezfio_from_g09_zmat

@@ -49,43 +49,64 @@ def findall(sub, string):
     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]
+file_extension = c[1]
 ezfio = file_origin+".ezfio"
-zmat_file = file_origin+".zmt"
-file_zmat = open(zmat_file,"w+")
-for l in zmat:
-  file_zmat.write(l +'\n')
 
-command="qp_create_ezfio -m %s -c %s -b %s -o %s  %s" % (spin,charge,basis,ezfio,zmat_file)
+
-print command
+basis = sys.argv[2]
-#os.system(command)
+zmat = []
+
+if (file_extension == "xyz"): 
+ icount = 0
+ with open(filepath, "r") as fp:
+    for line in fp:
+      if (icount == 1 ):
+       a=line.split(',')
+       charge = int(a[0])
+       spin = int(a[1])
+      icount+=1
+ 
+ command="qp_create_ezfio -m %s -c %s -b %s -o %s  %s" % (spin,charge,basis,ezfio,filepath)
+ print command
+
+else: 
+
+
+ icount = 0
+ with open(filepath, "r") as fp:
+    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
+ 
+ ezfio = file_origin+".ezfio"
+ zmat_file = file_origin+".zmt"
+ file_zmat = open(zmat_file,"w+")
+ for l in zmat:
+   file_zmat.write(l +'\n')
+
+ command="qp_create_ezfio -m %s -c %s -b %s -o %s  %s" % (spin,charge,basis,ezfio,zmat_file)
+ print command

Ref/Inputs_G1/test

@@ -1,16 +0,0 @@
- o
- o    1 oo
- h    1 ho         2 hoo
- h    2 ho         1 hoo          3 dih
-
-oo          1.475
-ho          0.95
-hoo         94.8
-dih        119.8
-
-0,1
-O
-C,1,RCO
- 
-RCO=1.1309114     
-