Commit: d94ae62d710ffa92c788161b1d21b11e4d6ac559 - MolDS (git)

Commit MetaInfo

• Revisão: d94ae62d710ffa92c788161b1d21b11e4d6ac559 (tree)
• Hora: 2011-10-10 18:26:24
• Autor: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Mensagem de Log

Wrong messages in ZindoS.h are corrected.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@201 1136aad2-a195-0410-b898-f5ea1d11b9d8

Mudança Sumário

• modified: src/input.in
• modified: src/zindo/ZindoS.h

Diff

--- a/src/input.in
+++ b/src/input.in
@@ -29,11 +29,11 @@ CIS
    norm_tol 0.000001
 CIS_END
 
-MD
-   total_steps 100
-   electronic_state 2
-   dt 0.05
-MD_END
+//MD
+//   total_steps 100
+//   electronic_state 2
+//   dt 0.05
+//MD_END
 
 //INERTIA
 //   origin 1.0 2.0 30.0

--- a/src/zindo/ZindoS.h
+++ b/src/zindo/ZindoS.h
@@ -163,9 +163,9 @@ void ZindoS::SetMessages(){
       = "Error in zindo::ZindoS::SetMolecule: Total number of valence electrons is odd. totalNumberValenceElectrons=";
    this->errorMessageNotEnebleAtomType  
       = "Error in zindo::ZindoS::CheckEnableAtomType: Non available atom is contained.\n";
-   this->errorMessageCoulombInt = "Error in base_zindo::ZindoS::GetCoulombInt: Invalid orbitalType.\n";
-   this->errorMessageExchangeInt = "Error in base_zindo::ZindoS::GetExchangeInt: Invalid orbitalType.\n";
-   this->errorMessageNishimotoMataga = "Error in base_zindo::ZindoS::GetNishimotoMatagaTwoEleInt: Invalid orbitalType.\n";
+   this->errorMessageCoulombInt = "Error in zindo::ZindoS::GetCoulombInt: Invalid orbitalType.\n";
+   this->errorMessageExchangeInt = "Error in zindo::ZindoS::GetExchangeInt: Invalid orbitalType.\n";
+   this->errorMessageNishimotoMataga = "Error in zindo::ZindoS::GetNishimotoMatagaTwoEleInt: Invalid orbitalType.\n";
    this->errorMessageMolecularIntegralElement
       = "Error in zindo::ZindoS::GetMolecularIntegralElement: Non available orbital is contained.\n";
    this->errorMessageCalcCISMatrix