Commit: 0d86a14e0ef50a4826a2534e9c3eb18e4fc6eb4a - MolDS (git)

Commit MetaInfo

• Revisão: 0d86a14e0ef50a4826a2534e9c3eb18e4fc6eb4a (tree)
• Hora: 2011-01-27 19:34:07
• Autor: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Mensagem de Log

type again

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@66 1136aad2-a195-0410-b898-f5ea1d11b9d8

Mudança Sumário

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

Diff

--- a/src/base/atoms/Catom.h
+++ b/src/base/atoms/Catom.h
@@ -47,9 +47,9 @@ Catom::Catom(double x, double y, double z) : Atom(x, y, z){
    this->zindoG3pd = 0.0;                 
    this->zindoF2dd = 0.0;                 
    this->zindoF4dd = 0.0;                 
-   this->IonPotS = 19.84 * Parameters::GetInstance()->GetEV2AU();
-   this->IonPotP = 10.93 * Parameters::GetInstance()->GetEV2AU();
-   this->IonPotD = 0.0 * Parameters::GetInstance()->GetEV2AU();
+   this->ionPotS = 19.84 * Parameters::GetInstance()->GetEV2AU();
+   this->ionPotP = 10.93 * Parameters::GetInstance()->GetEV2AU();
+   this->ionPotD = 0.0 * Parameters::GetInstance()->GetEV2AU();
 }
 
 double Catom::GetCoreIntegral(OrbitalType orbital, double gamma, bool isGuess, TheoryType theory){

--- a/src/base/atoms/Hatom.h
+++ b/src/base/atoms/Hatom.h
@@ -45,9 +45,9 @@ Hatom::Hatom(double x, double y, double z) : Atom(x, y, z){
    this->zindoG3pd = 0.0;                 
    this->zindoF2dd = 0.0;                 
    this->zindoF4dd = 0.0;                 
-   this->IonPotS = 13.06 * Parameters::GetInstance()->GetEV2AU();
-   this->IonPotP = 0.0 * Parameters::GetInstance()->GetEV2AU();
-   this->IonPotD = 0.0 * Parameters::GetInstance()->GetEV2AU();
+   this->ionPotS = 13.06 * Parameters::GetInstance()->GetEV2AU();
+   this->ionPotP = 0.0 * Parameters::GetInstance()->GetEV2AU();
+   this->ionPotD = 0.0 * Parameters::GetInstance()->GetEV2AU();
 }
 
 double Hatom::GetCoreIntegral(OrbitalType orbital, double gamma, bool isGuess, TheoryType theory){

--- a/src/base/atoms/Liatom.h
+++ b/src/base/atoms/Liatom.h
@@ -48,9 +48,9 @@ Liatom::Liatom(double x, double y, double z) : Atom(x, y, z){
    this->zindoG3pd = 0.0;             
    this->zindoF2dd = 0.0;             
    this->zindoF4dd = 0.0;       
-   this->IonPotS = 5.39 * Parameters::GetInstance()->GetEV2AU();
-   this->IonPotP = 3.54 * Parameters::GetInstance()->GetEV2AU();
-   this->IonPotD = 0.0 * Parameters::GetInstance()->GetEV2AU();
+   this->ionPotS = 5.39 * Parameters::GetInstance()->GetEV2AU();
+   this->ionPotP = 3.54 * Parameters::GetInstance()->GetEV2AU();
+   this->ionPotD = 0.0 * Parameters::GetInstance()->GetEV2AU();
 }
 
 double Liatom::GetCoreIntegral(OrbitalType orbital, double gamma, bool isGuess, TheoryType theory){

--- a/src/base/atoms/Natom.h
+++ b/src/base/atoms/Natom.h
@@ -47,9 +47,9 @@ Natom::Natom(double x, double y, double z) : Atom(x, y, z){
    this->zindoG3pd = 0.0;                 
    this->zindoF2dd = 0.0;                 
    this->zindoF4dd = 0.0;                 
-   this->IonPotS = 25.69 * Parameters::GetInstance()->GetEV2AU();
-   this->IonPotP = 14.05 * Parameters::GetInstance()->GetEV2AU();
-   this->IonPotD = 0.0 * Parameters::GetInstance()->GetEV2AU();
+   this->ionPotS = 25.69 * Parameters::GetInstance()->GetEV2AU();
+   this->ionPotP = 14.05 * Parameters::GetInstance()->GetEV2AU();
+   this->ionPotD = 0.0 * Parameters::GetInstance()->GetEV2AU();
 }
 
 double Natom::GetCoreIntegral(OrbitalType orbital, double gamma, bool isGuess, TheoryType theory){

--- a/src/base/atoms/Oatom.h
+++ b/src/base/atoms/Oatom.h
@@ -47,9 +47,9 @@ Oatom::Oatom(double x, double y, double z) : Atom(x, y, z){
    this->zindoG3pd = 0.0;                 
    this->zindoF2dd = 0.0;                 
    this->zindoF4dd = 0.0;                 
-   this->IonPotS = 32.90 * Parameters::GetInstance()->GetEV2AU();
-   this->IonPotP = 17.28 * Parameters::GetInstance()->GetEV2AU();
-   this->IonPotD = 0.0 * Parameters::GetInstance()->GetEV2AU();
+   this->ionPotS = 32.90 * Parameters::GetInstance()->GetEV2AU();
+   this->ionPotP = 17.28 * Parameters::GetInstance()->GetEV2AU();
+   this->ionPotD = 0.0 * Parameters::GetInstance()->GetEV2AU();
 }
 
 double Oatom::GetCoreIntegral(OrbitalType orbital, double gamma, bool isGuess, TheoryType theory){

--- a/src/base/atoms/Satom.h
+++ b/src/base/atoms/Satom.h
@@ -55,9 +55,9 @@ Satom::Satom(double x, double y, double z) : Atom(x, y, z){
    this->zindoG3pd = 20587*Parameters::GetInstance()->GetKayser2AU();           
    this->zindoF2dd = 28411*Parameters::GetInstance()->GetKayser2AU();           
    this->zindoF4dd = 18529*Parameters::GetInstance()->GetKayser2AU();           
-   this->IonPotS = 21.11 * Parameters::GetInstance()->GetEV2AU();
-   this->IonPotP = 12.39 * Parameters::GetInstance()->GetEV2AU();
-   this->IonPotD = 4.11 * Parameters::GetInstance()->GetEV2AU();
+   this->ionPotS = 21.11 * Parameters::GetInstance()->GetEV2AU();
+   this->ionPotP = 12.39 * Parameters::GetInstance()->GetEV2AU();
+   this->ionPotD = 4.11 * Parameters::GetInstance()->GetEV2AU();
 }
 
 double Satom::GetCoreIntegral(OrbitalType orbital, double gamma, bool isGuess, TheoryType theory){