提交: 0a192afb7a3d5e52db36200a975924e848793f97 - MolDS (git)

Commit MetaInfo

• 修订版: 0a192afb7a3d5e52db36200a975924e848793f97 (tree)
• 时间: 2011-07-06 10:51:23
• 作者: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

nstates option for CIS is valid for only the Davidson algorithm.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@109 1136aad2-a195-0410-b898-f5ea1d11b9d8

更改概述

• modified: doc/README.txt
• modified: src/base/InputParser.h
• modified: src/input.in

差异

--- a/doc/README.txt
+++ b/doc/README.txt
@@ -62,6 +62,11 @@ How to Write Input-files:
       -options
        "davidson", "active_occ", "active_vir", and "nstates" are prepared as options.
 
+       "active_occ" ("active_vir") is set to the number of occupied (virtual) orbitals
+       if user set "active_occ" ("active_vir") to be greater than the number of occupied (virtual) orbitals. 
+       "nstates" is valid for the Davidson algorithm only, hence "nstates" is set to "active_occ*active_vir" 
+       without the Davidson algorithem.
+
        Default value of "davidson" is "yes".(One can select "yes" or "no" for option "davidson".)
        Default value of "active_occ" is 10.
        Default value of "active_vir" is 10.

--- a/src/base/InputParser.h
+++ b/src/base/InputParser.h
@@ -526,11 +526,15 @@ void InputParser::CalcCisCondition(Molecule* molecule){
    // check the number of calculated excited states.
    int numberExcitedStates = Parameters::GetInstance()->GetActiveOccCIS() 
                             *Parameters::GetInstance()->GetActiveVirCIS();
-   if(numberExcitedStates < Parameters::GetInstance()->GetNumberExcitedStatesCIS()){
+   if(!Parameters::GetInstance()->GetIsDavidsonCIS()){
       Parameters::GetInstance()->SetNumberExcitedStatesCIS(numberExcitedStates);
-   }   
+   }
+   else{
+      if(numberExcitedStates < Parameters::GetInstance()->GetNumberExcitedStatesCIS()){
+         Parameters::GetInstance()->SetNumberExcitedStatesCIS(numberExcitedStates);
+      }
+   }
    
-
 }
 
 void InputParser::OutputMolecularBasics(Molecule* molecule){

--- a/src/input.in
+++ b/src/input.in
@@ -19,10 +19,10 @@ SCF
 SCF_END
 
 CIS
-   davidson no
-   active_occ 3
-   active_vir 2
-   nstates 1000
+   davidson yes
+   active_occ 100
+   active_vir 100
+   nstates 10
 CIS_END