TMP

ReactionMechanismGenerator · Aug 8, 2024 · 185e2aa · 185e2aa
1 parent 08b186a
commit 185e2aa
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Showing 2 changed files with 15 additions and 15 deletions.
diff --git a/arc/job/adapters/molpro.py b/arc/job/adapters/molpro.py
@@ -46,7 +46,7 @@
 ${cabs}
 int;
 {hf;${shift}
- maxit,1000;
+ maxit,999;
  wf,spin=${spin},charge=${charge};}
 
 ${restricted}${method};
@@ -258,16 +258,16 @@ def write_input_file(self) -> None:
                 for method in methods:
                     input_dict['method'] += '\n\n{' + method.lower() + ';\n'
                     if 'mp2' not in method.lower():
-                        input_dict['method'] += ' maxit,1000;\n'
+                        input_dict['method'] += ' maxit,999;\n'
                     input_dict['method'] += f' wf,spin={input_dict["spin"]},charge={input_dict["charge"]};' + '}'
                 # input_dict['method'] += ';'
             else:
                 input_dict['method'] = f"""{{casscf;
- maxit,1000;
+ maxit,999;
  wf,spin={input_dict['spin']},charge={input_dict['charge']};}}
  
 {{mrci{"-f12" if "f12" in self.level.method.lower() else ""};
- maxit,1000;
+ maxit,999;
  wf,spin={input_dict['spin']},charge={input_dict['charge']};}}"""
 
             input_dict['block'] += '\n\nE_mrci=energy;\nE_mrci_Davidson=energd;\n\ntable,E_mrci,E_mrci_Davidson;'

diff --git a/arc/job/adapters/molpro_test.py b/arc/job/adapters/molpro_test.py
@@ -117,7 +117,7 @@ def test_write_input_file(self):
 
 int;
 {hf;
- maxit,1000;
+ maxit,999;
  wf,spin=2,charge=0;}
 
 uccsd(t)-f12;
@@ -146,7 +146,7 @@ def test_write_input_file(self):
 
 int;
 {hf;
- maxit,1000;
+ maxit,999;
  wf,spin=2,charge=0;}
 
 uccsd(t);
@@ -181,15 +181,15 @@ def test_write_mrci_input_file(self):
 
 int;
 {hf;
- maxit,1000;
+ maxit,999;
  wf,spin=0,charge=0;}
 
 {casscf;
- maxit,1000;
+ maxit,999;
  wf,spin=0,charge=0;}
  
 {mrci;
- maxit,1000;
+ maxit,999;
  wf,spin=0,charge=0;};
 
 
@@ -225,15 +225,15 @@ def test_write_mrci_input_file(self):
 
 int;
 {hf;
- maxit,1000;
+ maxit,999;
  wf,spin=0,charge=0;}
 
 {casscf;
- maxit,1000;
+ maxit,999;
  wf,spin=0,charge=0;}
  
 {mrci-f12;
- maxit,1000;
+ maxit,999;
  wf,spin=0,charge=0;};
 
 
@@ -269,7 +269,7 @@ def test_write_mrci_input_file(self):
 
 int;
 {hf;
- maxit,1000;
+ maxit,999;
  wf,spin=0,charge=0;}
 
 
@@ -278,11 +278,11 @@ def test_write_mrci_input_file(self):
  wf,spin=0,charge=0;}
 
 {rs3;
- maxit,1000;
+ maxit,99999;
  wf,spin=0,charge=0;}
 
 {mrci-f12;
- maxit,1000;
+ maxit,999;
  wf,spin=0,charge=0;};