Commit: 68ed476daa54669efb3709fa200942c946a03a16 - MolDS (git)

Commit MetaInfo

• Revision: 68ed476daa54669efb3709fa200942c946a03a16 (tree)
• Time: 2011-11-09 22:36:57
• Author: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

Atom::ionPot is renamed to Atom::zindoIonPot.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@279 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

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

Incremental Difference

--- a/src/base/atoms/Atom.h
+++ b/src/base/atoms/Atom.h
@@ -57,7 +57,7 @@ public:
    double GetZindoG3pdLower();                 // Apendix in ref. [BZ_1979]
    double GetZindoF2ddLower();                 // Apendix in ref. [BZ_1979]
    double GetZindoF4ddLower();                 // Apendix in ref. [BZ_1979]
-   double GetIonPot(OrbitalType orbital);
+   double GetZindoIonPot(OrbitalType orbital);
    double GetNddoAlpha(TheoryType theory); // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S for MNDO. Table I in ref. [DZHS_1985] for H, C, N, O, and Table I in re. [DY_1990] for S for AM1. [S_1989] for PM3.
    double GetNddoDerivedParameterD(TheoryType theory, int dIndex);    // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S. Or, calculated in tools/deriveParametersNDDO/deriveParametersNDDO.cpp.
    double GetNddoDerivedParameterRho(TheoryType theory, int rhoIndex);  // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S. Or, calculated in tools/deriveParametersNDDO/deriveParametersNDDO.cpp.
@@ -120,9 +120,9 @@ protected:
    int zindoL;              // see l of (13) in [BZ_1979]
    int zindoM;              // see m of (13) in [BZ_1979]
    int zindoN;              // see n (13) in [BZ_1979]
-   double ionPotS;   // Ionization potential, Table 4 in [BZ_1979]
-   double ionPotP;   // Ionization potential, Table 4 in [BZ_1979]
-   double ionPotD;   // Ionization potential, Table 4 in [BZ_1979]
+   double zindoIonPotS;   // Ionization potential, Table 4 in [BZ_1979]
+   double zindoIonPotP;   // Ionization potential, Table 4 in [BZ_1979]
+   double zindoIonPotD;   // Ionization potential, Table 4 in [BZ_1979]
    double mndoCoreintegralS;         // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S.
    double mndoCoreintegralP;         // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S. 
    double mndoOrbitalExponentS;      // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S.
@@ -255,7 +255,7 @@ void Atom::SetMessages(){
    this->errorMessageMndoCoreIntegral = "Error in base_atoms::Atom::GetMndoCoreINtegral: Invalid orbitalType for MNDO.\n";
    this->errorMessageAm1CoreIntegral = "Error in base_atoms::Atom::GetAm1CoreINtegral: Invalid orbitalType for AM1.\n";
    this->errorMessagePm3CoreIntegral = "Error in base_atoms::Atom::GetPm3CoreINtegral: Invalid orbitalType for PM3.\n";
-   this->errorMessageIonPot = "Error in base_atoms::Atom::GetIonPot: Invalid orbitalType.\n";
+   this->errorMessageIonPot = "Error in base_atoms::Atom::GetZindoIonPot: Invalid orbitalType.\n";
    this->errorMessageAtomType = "\tatom type = ";
    this->errorMessageOrbitalType = "\torbital type = ";
    this->errorMessageShellType = "\tshell type = ";
@@ -630,19 +630,19 @@ double Atom::GetZindoCoreIntegral(OrbitalType orbital){
    double value=0.0;
 
    if(orbital == s){
-      value = -1.0*this->ionPotS 
+      value = -1.0*this->zindoIonPotS 
               - this->GetJss()*(double)(this->zindoL-1) 
               - this->GetJsp()*(double)this->zindoM
               - this->GetJsd()*(double)this->zindoN;
    }
    else if(orbital == px || orbital == py || orbital == pz){
-      value = -1.0*this->ionPotP
+      value = -1.0*this->zindoIonPotP
               - this->GetJpp()*(double)(this->zindoM-1) 
               - this->GetJsp()*(double)this->zindoL
               - this->GetJpd()*(double)this->zindoN;
    }
    else if(orbital == dxy || orbital == dyz || orbital == dzz || orbital == dzx || orbital == dxxyy ){
-      value = -1.0*this->ionPotD
+      value = -1.0*this->zindoIonPotD
               - this->GetJdd()*(double)(this->zindoN-1) 
               - this->GetJsd()*(double)this->zindoL
               - this->GetJpd()*(double)this->zindoM;
@@ -1122,17 +1122,17 @@ double Atom::GetCoreIntegral(OrbitalType orbital, bool isGuess, TheoryType theor
    return this->GetCoreIntegral(orbital, 0.0, isGuess, theory);
 }
 
-double Atom::GetIonPot(OrbitalType orbital){
+double Atom::GetZindoIonPot(OrbitalType orbital){
    double value=0.0;
 
    if(orbital == s){
-      value = -1.0*this->ionPotS;
+      value = -1.0*this->zindoIonPotS;
    }
    else if(orbital == px || orbital == py || orbital == pz){
-      value = -1.0*this->ionPotP;
+      value = -1.0*this->zindoIonPotP;
    }
    else if(orbital == dxy || orbital == dyz || orbital == dzz || orbital == dzx || orbital == dxxyy ){
-      value = -1.0*this->ionPotD;
+      value = -1.0*this->zindoIonPotD;
    }
    else{
       stringstream ss;

--- a/src/base/atoms/Catom.h
+++ b/src/base/atoms/Catom.h
@@ -54,9 +54,9 @@ Catom::Catom(double x, double y, double z) : Atom(x, y, z){
    this->zindoL = 2;
    this->zindoM = 2;
    this->zindoN = 0;
-   this->ionPotS = 19.84 * Parameters::GetInstance()->GetEV2AU();
-   this->ionPotP = 10.93 * Parameters::GetInstance()->GetEV2AU();
-   this->ionPotD = 0.0 * Parameters::GetInstance()->GetEV2AU();
+   this->zindoIonPotS = 19.84 * Parameters::GetInstance()->GetEV2AU();
+   this->zindoIonPotP = 10.93 * Parameters::GetInstance()->GetEV2AU();
+   this->zindoIonPotD = 0.0 * Parameters::GetInstance()->GetEV2AU();
    this->mndoCoreintegralS = -52.279745 * Parameters::GetInstance()->GetEV2AU();         
    this->mndoCoreintegralP = -39.205558 * Parameters::GetInstance()->GetEV2AU();         
    this->mndoOrbitalExponentS = 1.787537;      

--- a/src/base/atoms/Hatom.h
+++ b/src/base/atoms/Hatom.h
@@ -51,9 +51,9 @@ Hatom::Hatom(double x, double y, double z) : Atom(x, y, z){
    this->zindoL = 1;
    this->zindoM = 0;
    this->zindoN = 0;
-   this->ionPotS = 13.06 * Parameters::GetInstance()->GetEV2AU();
-   this->ionPotP = 0.0 * Parameters::GetInstance()->GetEV2AU();
-   this->ionPotD = 0.0 * Parameters::GetInstance()->GetEV2AU();
+   this->zindoIonPotS = 13.06 * Parameters::GetInstance()->GetEV2AU();
+   this->zindoIonPotP = 0.0 * Parameters::GetInstance()->GetEV2AU();
+   this->zindoIonPotD = 0.0 * Parameters::GetInstance()->GetEV2AU();
    this->mndoCoreintegralS = -11.906276 * Parameters::GetInstance()->GetEV2AU();         
    this->mndoCoreintegralP = 0.0;         
    this->mndoOrbitalExponentS = 1.331967;      

--- a/src/base/atoms/Liatom.h
+++ b/src/base/atoms/Liatom.h
@@ -54,9 +54,9 @@ Liatom::Liatom(double x, double y, double z) : Atom(x, y, z){
    this->zindoL = 1;
    this->zindoM = 0;
    this->zindoN = 0;
-   this->ionPotS = 5.39 * Parameters::GetInstance()->GetEV2AU();
-   this->ionPotP = 3.54 * Parameters::GetInstance()->GetEV2AU();
-   this->ionPotD = 0.0 * Parameters::GetInstance()->GetEV2AU();
+   this->zindoIonPotS = 5.39 * Parameters::GetInstance()->GetEV2AU();
+   this->zindoIonPotP = 3.54 * Parameters::GetInstance()->GetEV2AU();
+   this->zindoIonPotD = 0.0 * Parameters::GetInstance()->GetEV2AU();
 }
 }
 #endif

--- a/src/base/atoms/Natom.h
+++ b/src/base/atoms/Natom.h
@@ -54,9 +54,9 @@ Natom::Natom(double x, double y, double z) : Atom(x, y, z){
    this->zindoL = 2;
    this->zindoM = 3;
    this->zindoN = 0;
-   this->ionPotS = 25.69 * Parameters::GetInstance()->GetEV2AU();
-   this->ionPotP = 14.05 * Parameters::GetInstance()->GetEV2AU();
-   this->ionPotD = 0.0 * Parameters::GetInstance()->GetEV2AU();
+   this->zindoIonPotS = 25.69 * Parameters::GetInstance()->GetEV2AU();
+   this->zindoIonPotP = 14.05 * Parameters::GetInstance()->GetEV2AU();
+   this->zindoIonPotD = 0.0 * Parameters::GetInstance()->GetEV2AU();
    this->mndoCoreintegralS = -71.932122 * Parameters::GetInstance()->GetEV2AU();         
    this->mndoCoreintegralP = -57.172319 * Parameters::GetInstance()->GetEV2AU();         
    this->mndoOrbitalExponentS = 2.255614;      

--- a/src/base/atoms/Oatom.h
+++ b/src/base/atoms/Oatom.h
@@ -54,9 +54,9 @@ Oatom::Oatom(double x, double y, double z) : Atom(x, y, z){
    this->zindoL = 2;
    this->zindoM = 4;
    this->zindoN = 0;
-   this->ionPotS = 32.90 * Parameters::GetInstance()->GetEV2AU();
-   this->ionPotP = 17.28 * Parameters::GetInstance()->GetEV2AU();
-   this->ionPotD = 0.0 * Parameters::GetInstance()->GetEV2AU();
+   this->zindoIonPotS = 32.90 * Parameters::GetInstance()->GetEV2AU();
+   this->zindoIonPotP = 17.28 * Parameters::GetInstance()->GetEV2AU();
+   this->zindoIonPotD = 0.0 * Parameters::GetInstance()->GetEV2AU();
    this->mndoCoreintegralS = -99.64309 * Parameters::GetInstance()->GetEV2AU();         
    this->mndoCoreintegralP = -77.797472 * Parameters::GetInstance()->GetEV2AU();         
    this->mndoOrbitalExponentS = 2.699905;      

--- a/src/base/atoms/Satom.h
+++ b/src/base/atoms/Satom.h
@@ -79,9 +79,9 @@ Satom::Satom(double x, double y, double z) : Atom(x, y, z){
    this->zindoL = 2;
    this->zindoM = 4;
    this->zindoN = 0;
-   this->ionPotS = 21.11 * Parameters::GetInstance()->GetEV2AU();
-   this->ionPotP = 12.39 * Parameters::GetInstance()->GetEV2AU();
-   this->ionPotD = 4.11 * Parameters::GetInstance()->GetEV2AU();
+   this->zindoIonPotS = 21.11 * Parameters::GetInstance()->GetEV2AU();
+   this->zindoIonPotP = 12.39 * Parameters::GetInstance()->GetEV2AU();
+   this->zindoIonPotD = 4.11 * Parameters::GetInstance()->GetEV2AU();
    this->mndoCoreintegralS = -72.242281 * Parameters::GetInstance()->GetEV2AU();         
    this->mndoCoreintegralP = -56.973207 * Parameters::GetInstance()->GetEV2AU();         
    this->mndoOrbitalExponentS = 2.312962;