提交: 04e6b7126c29921d53fd4cde2b4523fa61019220 - MolDS (git)

Commit MetaInfo

• 修訂: 04e6b7126c29921d53fd4cde2b4523fa61019220 (tree)
• 時間: 2011-01-12 10:17:31
• 作者: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

ZINDO/S-SCF is implemented.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@52 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/base/atoms/Hatom.h
• modified: src/input.in
• modified: src/zindo/ZindoS.h

差異

--- a/src/base/atoms/Hatom.h
+++ b/src/base/atoms/Hatom.h
@@ -20,7 +20,7 @@ Hatom::Hatom(double x, double y, double z) : Atom(x, y, z){
    this->atomicMass = 1.00794*Parameters::GetInstance()->GetGMolin2AU();
    this->valence.push_back(s);
    this->bondingParameter = -9.0*Parameters::GetInstance()->GetEV2AU();
-   this->bondingParameterSZindo = -9.0*Parameters::GetInstance()->GetEV2AU();
+   this->bondingParameterSZindo = -12.0*Parameters::GetInstance()->GetEV2AU();
    this->bondingParameterDZindo = 0.0;
    this->coreCharge = 1.0;
    this->imuAmuS = 7.176*Parameters::GetInstance()->GetEV2AU();

--- a/src/input.in
+++ b/src/input.in
@@ -1,49 +1,60 @@
-SCF
-   max_iter 200
-   rms_density 0.00000001
-SCF_END
-
 THEORY
    //cndo/2
    //indo
-   //zindo/s
+   zindo/s
    //none 
    //principal_axes
    //translate
-   rotate
+   //rotate
 THEORY_END
 
-INERTIA
-   origin 1.0 2.0 30.0
-INERTIA_END
+SCF
+   max_iter 200
+   rms_density 0.00000001
+SCF_END
+
+//INERTIA
+//   origin 1.0 2.0 30.0
+//INERTIA_END
 
-ROTATE
-   type axis
+//ROTATE
+   //type axis
    //type eular_angle
    //origin 1.0 2.0 3.0
-   origin 0.0 0.0 0.0
-   axis 10.0 0.0 0.0
-   angle 30
+   //origin 0.0 0.0 0.0
+   //axis 10.0 0.0 0.0
+   //angle 30
    //angles 15 25 35
-ROTATE_END
+//ROTATE_END
 
 TRANSLATE
    //difference 100.0 200.0 300.0
 TRANSLATE_END
 
-// s
+// S2
 GEOMETRY
-     S       0.0  0.0  1.0  
+   S  0.424528    0.741240    0.000000
+   S  -1.353072    0.741240    0.000000
 GEOMETRY_END
 
+// s
+//GEOMETRY
+//     S       0.0  0.0  1.0  
+//GEOMETRY_END
+
+// H2
+//GEOMETRY
+//   H  0.242857     0.417790      0.000000
+//   H  -0.357143     0.417790      0.000000
+//GEOMETRY_END
 
 //metane
 //GEOMETRY
-//   C  -0.37687006  0.95490165  0.00000000
-//   H  -0.02021563  -0.05390835  0.00000000
-//   H  -0.02019722  1.45929984  0.87365150
-//   H  -0.02019722  1.45929984  -0.87365150
-//   H  -1.44687006  0.95491483  0.00000000
+//   C  0.647389    0.820131    0.000000
+//   H  1.004043   -0.188679    0.000000
+//   H  1.004062    1.324529    0.873652
+//   H  1.004062    1.324529   -0.873652
+//   H  -0.422611    0.820144    0.000000
 //GEOMETRY_END
 
 
@@ -134,11 +145,7 @@ GEOMETRY_END
 //   Li  1.994960      0.485175      0.000000
 //GEOMETRY_END
 
-// H2
-//GEOMETRY
-//   H  0.242857     0.417790      0.000000
-//   H  -0.357143     0.417790      0.000000
-//GEOMETRY_END
+
 
 // Li2
 //GEOMETRY

--- a/src/zindo/ZindoS.h
+++ b/src/zindo/ZindoS.h
@@ -185,6 +185,8 @@ double ZindoS::GetCoulombInt(OrbitalType orbital1, OrbitalType orbital2, Atom* a
       value = atom->GetZindoF0ssLower()
              -atom->GetZindoF2ppLower()*2.0;
    }   
+   // ToDo: There are bugs for d-orbitals.
+   /*
    else if( orbital1 == s && ( orbital2 == dxy || 
                                orbital2 == dyz || 
                                orbital2 == dzz || 
@@ -287,6 +289,7 @@ double ZindoS::GetCoulombInt(OrbitalType orbital1, OrbitalType orbital2, Atom* a
              -atom->GetZindoF2ddLower()*2.0
              -atom->GetZindoF4ddLower()*4.0;
    }
+   */
    else{
       stringstream ss;
       ss << this->errorMessageCoulombInt;
@@ -315,6 +318,13 @@ double ZindoS::GetExchangeInt(OrbitalType orbital1, OrbitalType orbital2, Atom*
    else if( orbital2 == s && (orbital1 == px || orbital1 == py || orbital1 == pz ) ){
       value = atom->GetZindoG1spLower();
    }   
+   else if( (orbital1 != orbital2) 
+         && ( orbital1 == px || orbital1 == py || orbital1 == pz )
+         && ( orbital2 == px || orbital2 == py || orbital2 == pz ) ){
+      value = atom->GetZindoF2ppLower()*3.0;
+   }
+   // ToDo: There are bugs for d-orbitals.
+   /*
    else if( (orbital1 == s) && (orbital2 == dxy || 
                                 orbital2 == dyz || 
                                 orbital2 == dzz || 
@@ -329,11 +339,6 @@ double ZindoS::GetExchangeInt(OrbitalType orbital1, OrbitalType orbital2, Atom*
                                 orbital1 == dxxyy ) ){
       value = atom->GetZindoG2sdLower();
    }   
-   else if( (orbital1 != orbital2) 
-         && ( orbital1 == px || orbital1 == py || orbital1 == pz )
-         && ( orbital2 == px || orbital2 == py || orbital2 == pz ) ){
-      value = atom->GetZindoF2ppLower()*3.0;
-   }
    else if( (orbital1 == px && orbital2 == dzz) ||
             (orbital2 == px && orbital1 == dzz) ||
             (orbital1 == py && orbital2 == dzz) ||
@@ -406,6 +411,7 @@ double ZindoS::GetExchangeInt(OrbitalType orbital1, OrbitalType orbital2, Atom*
       value = atom->GetZindoF2ddLower()*3.0
              +atom->GetZindoF4ddLower()*20.0;
    }
+   */
    else{
       stringstream ss;
       ss << this->errorMessageExchangeInt;
@@ -414,7 +420,6 @@ double ZindoS::GetExchangeInt(OrbitalType orbital1, OrbitalType orbital2, Atom*
       ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital2) << "\n";
       throw MolDSException(ss.str());
    }   
-   
 
    return value;
 }