Commit: 915e6c28903fb5d522eb837be8881a71e30334c8 - MolDS (git)

Commit MetaInfo

• Révision: 915e6c28903fb5d522eb837be8881a71e30334c8 (tree)
• l'heure: 2011-09-23 17:22:55
• Auteur: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Message de Log

base/GTOexpansionSTO.h is added and is not completely implemented.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@125 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/MolDS.cpp
• modified: src/base/Enums.h
• add: src/base/GTOexpansionSTO.h

Modification

--- a/src/MolDS.cpp
+++ b/src/MolDS.cpp
@@ -27,6 +27,7 @@
 #include"base/MallocerFreer.h"
 #include"base/InputParser.h"
 #include"base/Parameters.h"
+#include"base/GTOexpansionSTO.h"
 #include"cndo/Cndo2.h"
 #include"indo/Indo.h"
 #include"zindo/ZindoS.h"
@@ -60,6 +61,7 @@ int main(){
       MallocerFreer::GetInstance();
       Parameters::GetInstance();
       LapackWrapper::GetInstance();
+      GTOexpansionSTO::GetInstance();
 
 
       // Parse input
@@ -151,6 +153,7 @@ int main(){
       }
 
       //Free 
+      GTOexpansionSTO::DeleteInstance();
       LapackWrapper::DeleteInstance(); 
       Parameters::DeleteInstance();
       MallocerFreer::DeleteInstance();

--- a/src/base/Enums.h
+++ b/src/base/Enums.h
@@ -44,6 +44,13 @@ RENUMSTR_BEGIN( CartesianType, CartesianTypeStr )
    RENUMSTR( CartesianType_end,  "CartesianType_end" )
 RENUMSTR_END()
 
+RENUMSTR_BEGIN( AzimuthalType, AzimuthalTypeStr )
+   RENUMSTR( sAzimuthal,  "s-azimuthal-quantum-number" )
+   RENUMSTR( pAzimuthal,  "p-azimuthal-quantum-number" )
+   RENUMSTR( dAzimuthal,  "d-azimuthal-quantum-number" )
+   RENUMSTR( AzimuthalType_end,  "AzimuthalType_end" )
+RENUMSTR_END()
+
 RENUMSTR_BEGIN( OrbitalType, OrbitalTypeStr )
    RENUMSTR( s,  "s" )
    RENUMSTR( py,  "py" )
@@ -79,6 +86,16 @@ RENUMSTR_BEGIN( AtomType, AtomTypeStr )
    RENUMSTR( AtomType_end,  "AtomType_end" )
 RENUMSTR_END()
 
+RENUMSTR_BEGIN( STOnGType, STOnGTypeStr )
+   RENUMSTR( STO1G,  "STO1G" )
+   RENUMSTR( STO2G,  "STO2G" )
+   RENUMSTR( STO3G,  "STO3G" )
+   RENUMSTR( STO4G,  "STO4G" )
+   RENUMSTR( STO5G,  "STO5G" )
+   RENUMSTR( STO6G,  "STO6G" )
+   RENUMSTR( STOnGType_end,  "STOnGType_end" )
+RENUMSTR_END()
+
 }
 #endif
 

--- /dev/null
+++ b/src/base/GTOexpansionSTO.h
@@ -0,0 +1,158 @@
+#ifndef INCLUDED_GTOEXPANSIONSTO
+#define INCLUDED_GTOEXPANSIONSTO
+
+#include<stdio.h>
+#include<stdlib.h>
+#include<iostream>
+#include<string>
+
+using namespace std;
+namespace MolDS_base{
+
+// GTOexpansionSTO is singleton
+class GTOexpansionSTO{
+public:
+   static GTOexpansionSTO* GetInstance();
+   static void DeleteInstance();
+
+private:
+   static GTOexpansionSTO* gTOexpansionSTO;
+   GTOexpansionSTO();
+   GTOexpansionSTO(GTOexpansionSTO&);
+   void operator = (GTOexpansionSTO&);
+   ~GTOexpansionSTO();
+
+   void SetCoefficientsExponents();
+   double exponents[STOnGType_end][ShellType_end][AzimuthalType_end][6];    
+      //[N:expansion number][Shelltype][quasi orbital type:s, p, or d][expansion index]. 
+      //This is alpha in (3) of [S_1970]. See Table I and II in [S_1970]
+   double coefficients[STOnGType_end][ShellType_end][AzimuthalType_end][6]; 
+      //[N:expansion number][Shelltype][quasi orbital type:s, p, or d][expansion index]. 
+      //This is d in (3) of [S_1970]. See Table I and II in [S_1970]
+
+};
+GTOexpansionSTO* GTOexpansionSTO::gTOexpansionSTO = NULL;
+
+GTOexpansionSTO::GTOexpansionSTO(){
+   this->SetCoefficientsExponents();
+}
+
+GTOexpansionSTO::~GTOexpansionSTO(){
+}
+
+GTOexpansionSTO* GTOexpansionSTO::GetInstance(){
+   if(gTOexpansionSTO == NULL){
+      gTOexpansionSTO = new GTOexpansionSTO();
+   }
+   return gTOexpansionSTO;
+}
+
+void GTOexpansionSTO::DeleteInstance(){
+   if(gTOexpansionSTO != NULL){
+      delete gTOexpansionSTO; 
+   }
+   gTOexpansionSTO = NULL;
+}
+
+//  see Table I and II in [S_1970]
+void GTOexpansionSTO::SetCoefficientsExponents(){
+
+   //STO-1G, k-shell
+   {   
+      // 1s
+      exponents[STO1G][k][sAzimuthal][0] = 2.709498091*pow(10.0,-1.0);   coefficients[STO1G][k][sAzimuthal][0] = 1.0000;
+   }
+
+   //STO-1G, l-shell
+   {
+      // 2s
+      exponents[STO1G][l][sAzimuthal][0] = 1.012151084*pow(10.0,-1.0);   coefficients[STO1G][l][sAzimuthal][0] = 1.0000;
+      // 2p
+      exponents[STO1G][l][pAzimuthal][0] = 1.759666885*pow(10.0,-1.0);   coefficients[STO1G][l][sAzimuthal][0] = 1.0000;
+   }
+
+   //STO-1G, m-shell
+   {
+      // 3s
+      exponents[STO1G][m][sAzimuthal][0] = 5.296881757*pow(10.0,-1.0);   coefficients[STO1G][m][sAzimuthal][0] = 1.0000;
+      // 3p
+      exponents[STO1G][m][pAzimuthal][0] = 9.113614253*pow(10.0,-2.0);   coefficients[STO1G][m][sAzimuthal][0] = 1.0000;
+      // 3d
+      exponents[STO1G][m][dAzimuthal][0] = 1.302270363*pow(10.0,-1.0);   coefficients[STO1G][m][sAzimuthal][0] = 1.0000;
+   }
+
+   //STO-2G, k-shell
+   {
+      // 1s
+      exponents[STO2G][k][sAzimuthal][0] = 8.518186635*pow(10.0,-1.0);   coefficients[STO2G][k][sAzimuthal][0] = 4.301284983*pow(10,-1.0); 
+      exponents[STO2G][k][sAzimuthal][1] = 1.516232927*pow(10.0,-1.0);   coefficients[STO2G][k][sAzimuthal][1] = 6.789135305*pow(10,-1.0); 
+   }   
+/*
+   //STO-2G, l-shell
+   {
+      // 2s
+      exponents[STO2G][l][sAzimuthal][0] = 1.292278611*pow(10.0,-1.0);   coefficients[STO2G][l][sAzimuthal][0] = 7.470867124*pow(10,-1.0); 
+      exponents[STO2G][l][sAzimuthal][1] = 4.908584205*pow(10.0,-2.0);   coefficients[STO2G][l][sAzimuthal][1] = 2.855980556*pow(10,-1.0); 
+      // 2p
+      exponents[STO2G][l][pAzimuthal][0] = *pow(10.0,-.0);   coefficients[STO2G][l][pAzimuthal][0] = *pow(10,-.0); 
+      exponents[STO2G][l][pAzimuthal][1] = *pow(10.0,-.0);   coefficients[STO2G][l][pAzimuthal][1] = *pow(10,-.0); 
+   }   
+
+   //STO-2G, m-shell
+   {
+      // 3s
+      exponents[STO2G][m][sAzimuthal][0] = *pow(10.0,-.0);   coefficients[STO2G][m][sAzimuthal][0] = *pow(10,-.0); 
+      exponents[STO2G][m][sAzimuthal][1] = *pow(10.0,-.0);   coefficients[STO2G][m][sAzimuthal][1] = *pow(10,-.0); 
+      // 3p
+      exponents[STO2G][m][pAzimuthal][0] = *pow(10.0,-.0);   coefficients[STO2G][m][pAzimuthal][0] = *pow(10,-.0); 
+      exponents[STO2G][m][pAzimuthal][1] = *pow(10.0,-.0);   coefficients[STO2G][m][pAzimuthal][1] = *pow(10,-.0); 
+      // 3d
+      exponents[STO2G][m][dAzimuthal][0] = *pow(10.0,-.0);   coefficients[STO2G][m][dAzimuthal][0] = *pow(10,-.0); 
+      exponents[STO2G][m][dAzimuthal][1] = *pow(10.0,-.0);   coefficients[STO2G][m][dAzimuthal][1] = *pow(10,-.0); 
+   }
+
+   //STO-3G, k-shell
+   {
+      // 1s
+      exponents[STO3G][k][sAzimuthal][0] = *pow(10.0,-.0);   coefficients[STO3G][k][sAzimuthal][0] = *pow(10,-.0); 
+      exponents[STO3G][k][sAzimuthal][1] = *pow(10.0,-.0);   coefficients[STO3G][k][sAzimuthal][1] = *pow(10,-.0); 
+      exponents[STO3G][k][sAzimuthal][2] = *pow(10.0,-.0);   coefficients[STO3G][k][sAzimuthal][2] = *pow(10,-.0); 
+   }   
+
+   //STO-3G, l-shell
+   {
+      // 2s
+      exponents[STO3G][l][sAzimuthal][0] = *pow(10.0,-.0);   coefficients[STO3G][l][sAzimuthal][0] = *pow(10,-.0); 
+      exponents[STO3G][l][sAzimuthal][1] = *pow(10.0,-.0);   coefficients[STO3G][l][sAzimuthal][1] = *pow(10,-.0); 
+      exponents[STO3G][l][sAzimuthal][2] = *pow(10.0,-.0);   coefficients[STO3G][l][sAzimuthal][2] = *pow(10,-.0); 
+      // 2p
+      exponents[STO3G][l][pAzimuthal][0] = *pow(10.0,-.0);   coefficients[STO3G][l][pAzimuthal][0] = *pow(10,-.0); 
+      exponents[STO3G][l][pAzimuthal][1] = *pow(10.0,-.0);   coefficients[STO3G][l][pAzimuthal][1] = *pow(10,-.0); 
+      exponents[STO3G][l][pAzimuthal][1] = *pow(10.0,-.0);   coefficients[STO3G][l][pAzimuthal][1] = *pow(10,-.0); 
+   }   
+
+   //STO-3G, m-shell
+   {
+      // 3s
+      exponents[STO3G][m][sAzimuthal][0] = *pow(10.0,-.0);   coefficients[STO3G][m][sAzimuthal][0] = *pow(10,-.0); 
+      exponents[STO3G][m][sAzimuthal][1] = *pow(10.0,-.0);   coefficients[STO3G][m][sAzimuthal][1] = *pow(10,-.0); 
+      exponents[STO3G][m][sAzimuthal][2] = *pow(10.0,-.0);   coefficients[STO3G][m][sAzimuthal][2] = *pow(10,-.0); 
+      // 3p
+      exponents[STO3G][m][pAzimuthal][0] = *pow(10.0,-.0);   coefficients[STO3G][m][pAzimuthal][0] = *pow(10,-.0); 
+      exponents[STO3G][m][pAzimuthal][1] = *pow(10.0,-.0);   coefficients[STO3G][m][pAzimuthal][1] = *pow(10,-.0); 
+      exponents[STO3G][m][pAzimuthal][2] = *pow(10.0,-.0);   coefficients[STO3G][m][pAzimuthal][2] = *pow(10,-.0); 
+      // 3d
+      exponents[STO3G][m][dAzimuthal][0] = *pow(10.0,-.0);   coefficients[STO3G][m][dAzimuthal][0] = *pow(10,-.0); 
+      exponents[STO3G][m][dAzimuthal][1] = *pow(10.0,-.0);   coefficients[STO3G][m][dAzimuthal][1] = *pow(10,-.0); 
+      exponents[STO3G][m][dAzimuthal][2] = *pow(10.0,-.0);   coefficients[STO3G][m][dAzimuthal][2] = *pow(10,-.0); 
+   }
+*/
+}
+
+}
+#endif
+
+
+
+
+