Commit: 76ec3a8e0bdca24a242ee195cb0806767d98acb7 - MolDS (git)

Commit MetaInfo

• Revision: 76ec3a8e0bdca24a242ee195cb0806767d98acb7 (tree)
• Zeit: 2010-11-29 12:30:17
• Autor: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

Effective nuclear charge for 3d is created.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@11 1136aad2-a195-0410-b898-f5ea1d11b9d8

Ändern Zusammenfassung

• modified: src/base/atoms/Atom.h
• modified: src/base/atoms/Catom.h
• modified: src/base/atoms/Hatom.h
• modified: src/base/atoms/Liatom.h
• modified: src/base/atoms/Satom.h

Diff

--- a/src/base/atoms/Atom.h
+++ b/src/base/atoms/Atom.h
@@ -35,7 +35,8 @@ protected:
    double coreCharge;                   // = Z_A
    double effectiveNuclearChargeK;
    double effectiveNuclearChargeL;
-   double effectiveNuclearChargeM;
+   double effectiveNuclearChargeMsp;
+   double effectiveNuclearChargeMd;
    ShellType valenceShellType;
    int firstAOIndex;
    int GetEffectivePrincipalQuantumNumber(ShellType shellType);
@@ -192,13 +193,15 @@ double Atom::GetOrbitalExponent(ShellType shellType, OrbitalType orbitalType){
    else if(shellType == m && (orbitalType == s  || 
                               orbitalType == px || 
                               orbitalType == py || 
-                              orbitalType == pz ||
-                              orbitalType == dxy ||
+                              orbitalType == pz )){
+      return this->effectiveNuclearChargeMsp/this->GetEffectivePrincipalQuantumNumber(shellType);
+   }   
+   else if(shellType == m && (orbitalType == dxy  || 
                               orbitalType == dyz ||
                               orbitalType == dzz ||
                               orbitalType == dzx ||
                               orbitalType == dxxyy)){
-      return this->effectiveNuclearChargeM/this->GetEffectivePrincipalQuantumNumber(shellType);
+      return this->effectiveNuclearChargeMd/this->GetEffectivePrincipalQuantumNumber(shellType);
    }   
    else{
       cout << this->errorMessageOrbitalExponent;

--- a/src/base/atoms/Catom.h
+++ b/src/base/atoms/Catom.h
@@ -28,7 +28,8 @@ Catom::Catom(double x, double y, double z) : Atom(x, y, z){
    this->valenceShellType = l;
    this->effectiveNuclearChargeK = 5.7;
    this->effectiveNuclearChargeL = 3.25;
-   this->effectiveNuclearChargeM = 0.0;
+   this->effectiveNuclearChargeMsp = 0.0;
+   this->effectiveNuclearChargeMd = 0.0;
    this->numberValenceElectrons = 4;
    this->indoG1 = 0.267708;
    this->indoF2 = 0.17372;

--- a/src/base/atoms/Hatom.h
+++ b/src/base/atoms/Hatom.h
@@ -26,7 +26,8 @@ Hatom::Hatom(double x, double y, double z) : Atom(x, y, z){
    this->valenceShellType = k;
    this->effectiveNuclearChargeK = 1.2; // see P78 in J. A. Pople book
    this->effectiveNuclearChargeL = 0.0;
-   this->effectiveNuclearChargeM = 0.0;
+   this->effectiveNuclearChargeMsp = 0.0;
+   this->effectiveNuclearChargeMd = 0.0;
    this->numberValenceElectrons = 1;
    this->indoG1 = 0.0;
    this->indoF2 = 0.0;

--- a/src/base/atoms/Liatom.h
+++ b/src/base/atoms/Liatom.h
@@ -29,7 +29,8 @@ Liatom::Liatom(double x, double y, double z) : Atom(x, y, z){
    this->valenceShellType = l;
    this->effectiveNuclearChargeK = 2.7;
    this->effectiveNuclearChargeL = 1.3;
-   this->effectiveNuclearChargeM = 0.0;
+   this->effectiveNuclearChargeMsp = 0.0;
+   this->effectiveNuclearChargeMd = 0.0;
    this->numberValenceElectrons = 1;
    this->indoG1 = 0.092012;
    this->indoF2 = 0.049865;

--- a/src/base/atoms/Satom.h
+++ b/src/base/atoms/Satom.h
@@ -33,7 +33,8 @@ Satom::Satom(double x, double y, double z) : Atom(x, y, z){
    this->valenceShellType = m;
    this->effectiveNuclearChargeK = 15.70;
    this->effectiveNuclearChargeL = 11.85;
-   this->effectiveNuclearChargeM = 5.45;
+   this->effectiveNuclearChargeMsp = 5.45;
+   this->effectiveNuclearChargeMd = 5.45;
    this->numberValenceElectrons = 6;
    //this->indoG1 = 0.267708;
    //this->indoF2 = 0.17372;