Add orca import (OpenChemistry#1326)

Add ORCA output file import (porting 1.2 code) * Initial support for geometry import * Add support for reading vibrations and IR * Support open shell calculations and orbital energies Signed-off-by: Geoff Hutchison <[email protected]>
ghutchis · Sep 2, 2023 · 2097995 · 2097995
1 parent fc24a96
commit 2097995
Show file tree

Hide file tree

Showing 6 changed files with 983 additions and 99 deletions.
diff --git a/avogadro/core/gaussianset.cpp b/avogadro/core/gaussianset.cpp
@@ -22,9 +22,7 @@ GaussianSet::GaussianSet() : m_numMOs(0), m_init(false)
   m_scfType = Rhf;
 }
 
-GaussianSet::~GaussianSet()
-{
-}
+GaussianSet::~GaussianSet() {}
 
 unsigned int GaussianSet::addBasis(unsigned int atom, orbital type)
 {
@@ -184,12 +182,6 @@ bool GaussianSet::setSpinDensityMatrix(const MatrixX& m)
   return true;
 }
 
-bool GaussianSet::generateDensityMatrix()
-{
-  // FIXME: Finish me!
-  return true;
-}
-
 unsigned int GaussianSet::molecularOrbitalCount(ElectronType type)
 {
   size_t index(0);
@@ -479,7 +471,7 @@ void GaussianSet::initCalculation()
   m_init = true;
 }
 
-bool GaussianSet::generateDensity()
+bool GaussianSet::generateDensityMatrix()
 {
   if (m_scfType == Unknown)
     return false;
@@ -496,9 +488,11 @@ bool GaussianSet::generateDensity()
             m_density(jBasis, iBasis) += 2.0 * icoeff * jcoeff;
             m_density(iBasis, jBasis) = m_density(jBasis, iBasis);
           }
-          cout << iBasis << ", " << jBasis << ": " << m_density(iBasis, jBasis)
-               << endl;
+          //          cout << iBasis << ", " << jBasis << ": " <<
+          //          m_density(iBasis, jBasis)
+          //               << endl;
           break;
+        case Rohf: // ROHF is handled similarly to UHF
         case Uhf:
           for (unsigned int iaMO = 0; iaMO < m_electrons[0]; ++iaMO) {
             double icoeff = m_moMatrix[0](iBasis, iaMO);
@@ -512,8 +506,9 @@ bool GaussianSet::generateDensity()
             m_density(jBasis, iBasis) += icoeff * jcoeff;
             m_density(iBasis, jBasis) = m_density(jBasis, iBasis);
           }
-          cout << iBasis << ", " << jBasis << ": " << m_density(iBasis, jBasis)
-               << endl;
+          //          cout << iBasis << ", " << jBasis << ": " <<
+          //          m_density(iBasis, jBasis)
+          //               << endl;
           break;
         default:
           cout << "Unhandled scf type:" << m_scfType << endl;
@@ -523,7 +518,7 @@ bool GaussianSet::generateDensity()
   return true;
 }
 
-bool GaussianSet::generateSpinDensity()
+bool GaussianSet::generateSpinDensityMatrix()
 {
   if (m_scfType != Uhf)
     return false;
@@ -551,4 +546,4 @@ bool GaussianSet::generateSpinDensity()
   return true;
 }
 
-} // End namespace Avogadro
+} // namespace Avogadro::Core
diff --git a/avogadro/core/gaussianset.h b/avogadro/core/gaussianset.h
@@ -173,6 +173,13 @@ class AVOGADROCORE_EXPORT GaussianSet : public BasisSet
    */
   bool generateDensityMatrix();
 
+  /**
+   * @brief Generate the spin density matrix if we have the required
+   * information.
+   * @return True on success, false on failure.
+   */
+  bool generateSpinDensityMatrix();
+
   /**
    * @return The number of molecular orbitals in the GaussianSet.
    */
@@ -357,22 +364,9 @@ class AVOGADROCORE_EXPORT GaussianSet : public BasisSet
   ScfType m_scfType;
 
   std::string m_functionalName;
-
-  /**
-   * @brief Generate the density matrix if we have the required information.
-   * @return True on success, false on failure.
-   */
-  bool generateDensity();
-
-  /**
-   * @brief Generate the spin density matrix if we have the required
-   * information.
-   * @return True on success, false on failure.
-   */
-  bool generateSpinDensity();
 };
 
-} // End Core namespace
-} // End Avogadro namespace
+} // namespace Core
+} // namespace Avogadro
 
 #endif