Add charge, spin, and dipole moment to fchk files

Signed-off-by: Geoff Hutchison <[email protected]>
OpenChemistry · Nov 18, 2024 · 6c3a053 · 6c3a053
1 parent a6fd134
commit 6c3a053
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Showing 3 changed files with 22 additions and 0 deletions.
diff --git a/avogadro/quantumio/gaussianfchk.cpp b/avogadro/quantumio/gaussianfchk.cpp
@@ -68,6 +68,13 @@ bool GaussianFchk::read(std::istream& in, Core::Molecule& molecule)
       molecule.setVibrationRamanIntensities(m_RamanIntensities);
   }
 
+  // set the total charge
+  molecule.setData("totalCharge", m_charge);
+  // set the spin multiplicity
+  molecule.setData("totalSpinMultiplicity", m_spin);
+  // dipole moment
+  molecule.setData("dipoleMoment", m_dipoleMoment);
+
   // Do simple bond perception.
   molecule.perceiveBondsSimple();
   molecule.perceiveBondOrders();
@@ -108,6 +115,11 @@ void GaussianFchk::processLine(std::istream& in)
     m_charge = Core::lexicalCast<signed char>(list[1]);
   } else if (key == "Multiplicity" && list.size() > 1) {
     m_spin = Core::lexicalCast<char>(list[1]);
+  } else if (key == "Dipole Moment" && list.size() > 2) {
+    vector<double> dipole = readArrayD(in, Core::lexicalCast<int>(list[2]));
+    m_dipoleMoment = Vector3(dipole[0], dipole[1], dipole[2]);
+    // convert from au
+    m_dipoleMoment *= 2.541746;
   } else if (key == "Number of electrons" && list.size() > 1) {
     m_electrons = Core::lexicalCast<int>(list[1]);
   } else if (key == "Number of alpha electrons" && list.size() > 1) {

diff --git a/avogadro/quantumio/gaussianfchk.h b/avogadro/quantumio/gaussianfchk.h
@@ -90,6 +90,7 @@ class AVOGADROQUANTUMIO_EXPORT GaussianFchk : public Io::FileFormat
   std::vector<double> m_betaMOcoeffs;
   MatrixX m_density;     /// Total density matrix
   MatrixX m_spinDensity; /// Spin density matrix
+  Vector3 m_dipoleMoment;
   Core::ScfType m_scftype;
 
   Core::Array<double> m_frequencies;

diff --git a/avogadro/quantumio/orca.h b/avogadro/quantumio/orca.h
@@ -62,6 +62,8 @@ class AVOGADROQUANTUMIO_EXPORT ORCAOutput : public Io::FileFormat
   std::vector<int> m_atomNums;
   std::vector<Eigen::Vector3d> m_atomPos;
 
+  Eigen::Vector3d m_dipoleMoment;
+
   std::vector<std::vector<int>> m_bondOrders;
 
   std::vector<int> shellFunctions;
@@ -84,6 +86,7 @@ class AVOGADROQUANTUMIO_EXPORT ORCAOutput : public Io::FileFormat
     IR,
     Raman,
     Electronic,
+    ECD, // electronic circular dichroism
     NMR,
     BondOrders,
     NotParsing,
@@ -98,6 +101,8 @@ class AVOGADROQUANTUMIO_EXPORT ORCAOutput : public Io::FileFormat
   bool m_readBeta;
 
   int m_homo;
+  int m_charge;
+  int m_spin;
 
   int m_currentAtom;
   unsigned int m_numBasisFunctions;
@@ -119,6 +124,10 @@ class AVOGADROQUANTUMIO_EXPORT ORCAOutput : public Io::FileFormat
   Core::Array<double> m_IRintensities;
   Core::Array<double> m_RamanIntensities;
   Core::Array<Core::Array<Vector3>> m_vibDisplacements;
+
+  Core::Array<double> m_electronicTransitions; // in eV
+  Core::Array<double> m_electronicIntensities;
+  Core::Array<double> m_electronicRotations; // for CD
 };
 
 } // namespace QuantumIO