veff calculations through exc class

Rudra2302 · Oct 4, 2022 · 5dd744c · 5dd744c
1 parent 976d291
commit 5dd744c
Showing 1 changed file with 71 additions and 40 deletions.
diff --git a/src/dftOperator/kohnShamDFTOperator.cc b/src/dftOperator/kohnShamDFTOperator.cc
@@ -503,15 +503,22 @@ namespace dftfe
  densityValue[q] += temp2[q];
  }
 
- xc_lda_vxc(&(dftPtr->funcX),
- numberQuadraturePoints,
- &densityValue[0],
- &exchangePotentialVal[0]);
+ std::map<rhoDataAttributes,const std::vector<double>*> rhoData;
 
- xc_lda_vxc(&(dftPtr->funcC),
- numberQuadraturePoints,
- &densityValue[0],
- &corrPotentialVal[0]);
+ std::map<VeffOutputDataAttributes,std::vector<double>*> outputDerExchangeEnergy;
+ std::map<VeffOutputDataAttributes,std::vector<double>*> outputDerCorrEnergy;
+
+ rhoData [rhoDataAttributes::values] = &densityValue;
+
+ outputDerExchangeEnergy[VeffOutputDataAttributes::derEnergyWithDensity] = &exchangePotentialVal;
+
+ outputDerCorrEnergy[VeffOutputDataAttributes::derEnergyWithDensity] = &corrPotentialVal;
+
+ dftPtr->excFunctionalPtr->computeDensityBasedVxc(
+ numberQuadraturePoints,
+ rhoInData,
+ outputDerExchangeEnergy,
+ outputDerCorrEnergy);
 
  for (unsigned int q = 0; q < numberQuadraturePoints; ++q)
  {
@@ -619,20 +626,28 @@ namespace dftfe
  sigmaValue[q] = gradRhoX * gradRhoX + gradRhoY * gradRhoY +
  gradRhoZ * gradRhoZ;
  }
+ std::map<rhoDataAttributes,const std::vector<double>*> rhoData;
 
- xc_gga_vxc(&(dftPtr->funcX),
- numberQuadraturePoints,
- &densityValue[0],
- &sigmaValue[0],
- &derExchEnergyWithDensityVal[0],
- &derExchEnergyWithSigmaVal[0]);
 
- xc_gga_vxc(&(dftPtr->funcC),
- numberQuadraturePoints,
- &densityValue[0],
- &sigmaValue[0],
- &derCorrEnergyWithDensityVal[0],
- &derCorrEnergyWithSigmaVal[0]);
+ std::map<VeffOutputDataAttributes,std::vector<double>*> outputDerExchangeEnergy;
+ std::map<VeffOutputDataAttributes,std::vector<double>*> outputDerCorrEnergy;
+
+
+ rhoData [rhoDataAttributes::values] = &densityValue;
+ rhoData [rhoDataAttributes::sigmaGradValue] = &sigmaValue;
+
+ outputDerExchangeEnergy[VeffOutputDataAttributes::derEnergyWithDensity] = &derExchEnergyWithDensityVal;
+ outputDerExchangeEnergy[VeffOutputDataAttributes::derEnergyWithSigmaGradDensity] = &derExchEnergyWithSigmaVal;
+
+ outputDerCorrEnergy[VeffOutputDataAttributes::derEnergyWithDensity] = &derCorrEnergyWithDensityVal;
+ outputDerCorrEnergy[VeffOutputDataAttributes::derEnergyWithSigmaGradDensity] = &derCorrEnergyWithSigmaVal;
+
+ excFunctionalPtr->computeDensityBasedVxc(
+ numberQuadraturePoints,
+ rhoData,
+ outputDerExchangeEnergy,
+ outputDerCorrEnergy);
+
 
 
  for (unsigned int q = 0; q < numberQuadraturePoints; ++q)
@@ -1662,15 +1677,22 @@ namespace dftfe
  }
  }
 
- xc_lda_vxc(&(dftPtr->funcX),
- numberQuadraturePoints,
- &densityValue[0],
- &exchangePotentialVal[0]);
+ std::map<rhoDataAttributes,const std::vector<double>*> rhoData;
 
- xc_lda_vxc(&(dftPtr->funcC),
- numberQuadraturePoints,
- &densityValue[0],
- &corrPotentialVal[0]);
+ std::map<VeffOutputDataAttributes,std::vector<double>*> outputDerExchangeEnergy;
+ std::map<VeffOutputDataAttributes,std::vector<double>*> outputDerCorrEnergy;
+
+ rhoData [rhoDataAttributes::values] = &densityValue;
+
+ outputDerExchangeEnergy[VeffOutputDataAttributes::derEnergyWithDensity] = &exchangePotentialVal;
+
+ outputDerCorrEnergy[VeffOutputDataAttributes::derEnergyWithDensity] = &corrPotentialVal;
+
+ dftPtr->excFunctionalPtr->computeDensityBasedVxc(
+ numberQuadraturePoints,
+ rhoInData,
+ outputDerExchangeEnergy,
+ outputDerCorrEnergy);
 
  for (unsigned int q = 0; q < numberQuadraturePoints; ++q)
  {
@@ -1803,19 +1825,28 @@ namespace dftfe
  gradRhoZ2 * gradRhoZ2;
  }
 
- xc_gga_vxc(&(dftPtr->funcX),
- numberQuadraturePoints,
- &densityValue[0],
- &sigmaValue[0],
- &derExchEnergyWithDensityVal[0],
- &derExchEnergyWithSigma[0]);
+ std::map<rhoDataAttributes,const std::vector<double>*> rhoData;
+
+
+ std::map<VeffOutputDataAttributes,std::vector<double>*> outputDerExchangeEnergy;
+ std::map<VeffOutputDataAttributes,std::vector<double>*> outputDerCorrEnergy;
+
+
+ rhoData [rhoDataAttributes::values] = &densityValue;
+ rhoData [rhoDataAttributes::sigmaGradValue] = &sigmaValue;
+
+ outputDerExchangeEnergy[VeffOutputDataAttributes::derEnergyWithDensity] = &derExchEnergyWithDensityVal;
+ outputDerExchangeEnergy[VeffOutputDataAttributes::derEnergyWithSigmaGradDensity] = &derExchEnergyWithSigma;
+
+ outputDerCorrEnergy[VeffOutputDataAttributes::derEnergyWithDensity] = &derCorrEnergyWithDensityVal;
+ outputDerCorrEnergy[VeffOutputDataAttributes::derEnergyWithSigmaGradDensity] = &derCorrEnergyWithSigma;
+
+ excFunctionalPtr->computeDensityBasedVxc(
+ numberQuadraturePoints,
+ rhoData,
+ outputDerExchangeEnergy,
+ outputDerCorrEnergy);
 
- xc_gga_vxc(&(dftPtr->funcC),
- numberQuadraturePoints,
- &densityValue[0],
- &sigmaValue[0],
- &derCorrEnergyWithDensityVal[0],
- &derCorrEnergyWithSigma[0]);
 
 
  for (unsigned int q = 0; q < numberQuadraturePoints; ++q)