コミット: 46d92a1ff328d72e3c31b194e5f5f4f44d38f270 - MolDS (git)

コミットメタ情報

• リビジョン: 46d92a1ff328d72e3c31b194e5f5f4f44d38f270 (tree)
• 日時: 2010-12-08 16:52:35
• 作者: Mikiya Fujii <mikiya.fujii@gmai...>
• コミッター: Mikiya Fujii

ログメッセージ

theory type is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@13 1136aad2-a195-0410-b898-f5ea1d11b9d8

変更サマリ

• modified: src/MolDS.cpp
• modified: src/base/Enums.h
• modified: src/base/InputParser.h
• modified: src/base/Parameters.h
• modified: src/input.in

差分

--- a/src/MolDS.cpp
+++ b/src/MolDS.cpp
@@ -54,18 +54,25 @@ int main(){
    // Parse input
    InputParser::GetInstance()->Parse(molecule);
 
-   // cndo2
-   MolDS_cndo::Cndo2* cndo2 = new MolDS_cndo::Cndo2();
-   cndo2->SetMolecule(molecule);
-   cndo2->DoesSCF();
-   delete cndo2;
-
-   // indo
-   MolDS_indo::Indo* indo = new MolDS_indo::Indo();
-   indo->SetMolecule(molecule);
-   indo->DoesSCF();
-   delete indo;
+   // CNDO/2
+   if(Parameters::GetInstance()->GetCurrentTheory() == CNDO2){
+      MolDS_cndo::Cndo2* cndo2 = new MolDS_cndo::Cndo2();
+      cndo2->SetMolecule(molecule);
+      cndo2->DoesSCF();
+      delete cndo2;
+   }
+
+   // INDO
+   else if(Parameters::GetInstance()->GetCurrentTheory() == INDO){
+      MolDS_indo::Indo* indo = new MolDS_indo::Indo();
+      indo->SetMolecule(molecule);
+      indo->DoesSCF();
+      delete indo;
+   }
 
+   // ZINDO/S
+   else if(Parameters::GetInstance()->GetCurrentTheory() == ZINDOS){
+   }
 
    /*** test lapack ***
    {

--- a/src/base/Enums.h
+++ b/src/base/Enums.h
@@ -7,6 +7,13 @@
 
 namespace MolDS_base{
 
+RENUMSTR_BEGIN( TheoryType, TheoryTypeStr )
+   RENUMSTR( CNDO2,  "CNDO/2" )
+   RENUMSTR( INDO,   "INDO" )
+   RENUMSTR( ZINDOS, "ZINDO/S" )
+   RENUMSTR( TheoryType_end,  "TheoryType_end" )
+RENUMSTR_END()
+
 RENUMSTR_BEGIN( ShellType, ShellTypeStr )
    RENUMSTR( k,  "k" )
    RENUMSTR( l,  "l" )

--- a/src/base/InputParser.h
+++ b/src/base/InputParser.h
@@ -41,6 +41,11 @@ private:
    string stringCommentOut;
    string stringGeometry;
    string stringGeometryEnd;
+   string stringTheory;
+   string stringTheoryEnd;
+   string stringTheoryCNDO2;
+   string stringTheoryINDO;
+   string stringTheoryZINDOS;
    string stringScf;
    string stringScfEnd;
    string stringScfMaxIter;
@@ -77,10 +82,15 @@ InputParser::InputParser(){
    this->stringCommentOut = "//";
    this->stringGeometry =    "geometry";
    this->stringGeometryEnd = "geometry_end";
+   this->stringTheory = "theory";
+   this->stringTheoryEnd = "theory_end";
    this->stringScf = "scf";
    this->stringScfEnd = "scf_end";
    this->stringScfMaxIter = "max_iter";
    this->stringScfRmsDensity = "rms_density";
+   this->stringTheoryCNDO2 = "cndo/2";
+   this->stringTheoryINDO = "indo";
+   this->stringTheoryZINDOS = "zindo/s";
 }
 
 InputParser::~InputParser(){
@@ -192,6 +202,29 @@ void InputParser::Parse(Molecule* molecule){
          i = j;
       }
       
+      // theory
+      if(inputTerms[i].compare(this->stringTheory) == 0){
+         int j=i+1;
+         while(inputTerms[j].compare(this->stringTheoryEnd) != 0){
+
+            // CNDO/2
+            if(inputTerms[j].compare(this->stringTheoryCNDO2) == 0){
+               Parameters::GetInstance()->SetCurrentTheory(CNDO2);
+            }
+
+            // INDO
+            else if(inputTerms[j].compare(this->stringTheoryINDO) == 0){
+               Parameters::GetInstance()->SetCurrentTheory(INDO);
+            }
+
+            // ZINDO/S
+            else if(inputTerms[j].compare(this->stringTheoryZINDOS) == 0){
+               Parameters::GetInstance()->SetCurrentTheory(ZINDOS);
+            }
+            j++;
+         }
+         i = j;
+      }
 
    }
 

--- a/src/base/Parameters.h
+++ b/src/base/Parameters.h
@@ -24,6 +24,7 @@ private:
    double eV2AU;
    double angstrom2AU;
    double bondingAdjustParameterK; //see (3.79) in J. A. Pople book
+   TheoryType currentTheory;
 
 public:
    static Parameters* GetInstance();
@@ -36,6 +37,8 @@ public:
    double GetEV2AU();
    double GetAngstrom2AU();
    double GetBondingAdjustParameterK();
+   TheoryType GetCurrentTheory();
+   void SetCurrentTheory(TheoryType theory);
 
 };
 Parameters* Parameters::parameters = NULL;
@@ -67,6 +70,7 @@ void Parameters::SetDefaultValues(){
    this->thresholdSCF = pow(10.0, -8.0);
    this->maxIterationsSCF = 100;
    this->bondingAdjustParameterK = 0.75;
+   this->currentTheory = CNDO2;
 }
 
 double Parameters::GetThresholdSCF(){
@@ -97,6 +101,14 @@ double Parameters::GetBondingAdjustParameterK(){
    return this->bondingAdjustParameterK;
 }
 
+TheoryType Parameters::GetCurrentTheory(){
+   return this->currentTheory;
+}
+
+void Parameters::SetCurrentTheory(TheoryType theory){
+   this->currentTheory = theory;
+}
+
 }
 #endif
 

--- a/src/input.in
+++ b/src/input.in
@@ -3,6 +3,11 @@ SCF
    rms_density 0.00000001
 SCF_END
 
+THEORY
+   //cndo/2
+   indo
+   //zindo/s
+THEORY_END
 
 //metane
 //GEOMETRY
@@ -33,11 +38,11 @@ SCF_END
 //GEOMETRY_END
 
 // sh2
-GEOMETRY
-     S       -0.559299    0.471698    0.000000
-     H        0.750701    0.471698    0.000000
-     H       -0.996586    1.706558    0.000000
-GEOMETRY_END
+//GEOMETRY
+//     S       -0.559299    0.471698    0.000000
+//     H        0.750701    0.471698    0.000000
+//     H       -0.996586    1.706558    0.000000
+//GEOMETRY_END
 
 // benzene
 //GEOMETRY
@@ -56,12 +61,12 @@ GEOMETRY_END
 //GEOMETRY_END
 
 // acetylene
-//GEOMETRY
-// C                     0.24933   0.0   0.0 
-// C                     1.45053   0.0   0.0 
-// H                    -0.82067   0.0   0.0 
-// H                     2.52053   0.0   0.0 
-//GEOMETRY_END
+GEOMETRY
+ C                     0.24933   0.0   0.0 
+ C                     1.45053   0.0   0.0 
+ H                    -0.82067   0.0   0.0 
+ H                     2.52053   0.0   0.0 
+GEOMETRY_END
 
 // acetylene2
 //GEOMETRY