fix the library example basis folder problem and rename constants

TODO.md

@@ -1,5 +1,7 @@
 # TODO List
 
+- [ ] Add BAGEL interface with excited state dynamics
+- [ ] Add Mulliken analysis
 - [x] Add some tests
 - [x] Add the ability to export the atomic integrals
 - [x] Add the ability to use orca to perform ground state dynamics

example/library/fci.cpp

@@ -4,6 +4,9 @@ int main(int argc, char** argv) {
     // get executable path for the executable to run from anywhere
     auto path = std::filesystem::weakly_canonical(argv[0]).parent_path();
 
+    // set the basis folder path to the project root
+    setenv("LIBINT_DATA_PATH", path.parent_path().parent_path().c_str(), true);
+
     // create the molecule stream
     std::ifstream mstream(path / "../molecule/water.xyz");
 

example/library/mp2.cpp

@@ -4,6 +4,9 @@ int main(int argc, char** argv) {
     // get executable path for the executable to run from anywhere
     auto path = std::filesystem::weakly_canonical(argv[0]).parent_path();
 
+    // set the basis folder path to the project root
+    setenv("LIBINT_DATA_PATH", path.parent_path().parent_path().c_str(), true);
+
     // create the molecule stream
     std::ifstream mstream(path / "../molecule/water.xyz");
 

example/library/rhf.cpp

@@ -4,6 +4,9 @@ int main(int argc, char** argv) {
     // get executable path for the executable to run from anywhere
     auto path = std::filesystem::weakly_canonical(argv[0]).parent_path();
 
+    // set the basis folder path to the project root
+    setenv("LIBINT_DATA_PATH", path.parent_path().parent_path().c_str(), true);
+
     // create the molecule stream
     std::ifstream mstream(path / "../molecule/water.xyz");
 

example/library/uhf.cpp

@@ -4,6 +4,9 @@ int main(int argc, char** argv) {
     // get executable path for the executable to run from anywhere
     auto path = std::filesystem::weakly_canonical(argv[0]).parent_path();
 
+    // set the basis folder path to the project root
+    setenv("LIBINT_DATA_PATH", path.parent_path().parent_path().c_str(), true);
+
     // create the molecule stream
     std::ifstream mstream(path / "../molecule/water.xyz");
 

include/constant.h

@@ -2,10 +2,8 @@
 
 #include <iostream>
 
-#define AMU 1822.888486192
-#define AU2K 315774.67
 #define A2BOHR 1.889726124626
+#define AMU2AU 1822.888486192
 #define AU2FS 0.02418884254
+#define AU2K 315774.67
 #define BOHR2A 0.529177210903
-#define BOLTZMANN 3.166811429e-6
-#define CFREQ 5140.486777894163

src/main.cpp

@@ -297,7 +297,7 @@ int main(int argc, char** argv) {
                     if (rmpopt.at("export").at("coulombmo")) EigenWrite(inputpath / "JMO.mat", ints.Jmo);
                 }
 
-                // run the calculation and print the new line
+                // run the calculation
                 res = rmp.run(system, ints, res);
 
                 // print the total energy
@@ -359,15 +359,12 @@ int main(int argc, char** argv) {
             }
         }
 
-    // if the exact calculation was requested
     } else if (input.contains("model")) {
         // create the model system
         ModelSystem model(mdlopt.at("mass"), mdlopt.at("potential"), mdlopt.at("limits"), mdlopt.at("ngrid"));
 
-        // if the solving was requested
         if (input.contains("solve")) {Printer::Title("EXACT QUANTUM DYNAMICS");
-
-            // create the adianatic solver object
+            // create the adiabatic solver object
             ModelSolver msv(msaopt.get<ModelSolver::OptionsAdiabatic>());
 
             // if nonadiabatic model was specified assign to the solver the nonadiabatic version
@@ -387,6 +384,6 @@ int main(int argc, char** argv) {
         }
     }
 
-    // finalize the integral engine and print the elapsed time
+    // print the elapsed time
     std::stringstream ess; ess << "ELAPSED TIME: " << Timer::Format(Timer::Elapsed(programtimer)); Printer::Title(ess.str(), false);
 }

src/method.cpp

@@ -14,7 +14,7 @@ void Method<M>::dynamics(System system, Integrals ints, Result res, bool print)
 
     // fill the mass matrix
     for(size_t i = 0; i < system.getAtoms().size(); i++) {
-        m.row(i) = [](double m) {return Vector<>::Constant(3, m);}(an2m.at(system.getAtoms().at(i).atomic_number) * AMU);
+        m.row(i) = [](double m) {return Vector<>::Constant(3, m);}(an2m.at(system.getAtoms().at(i).atomic_number) * AMU2AU);
     }
 
     // get the degrees of freedom and write the initial geometry
@@ -82,9 +82,12 @@ Vector<> Method<M>::frequency(const System& system, const Matrix<>& H) {
         MM(i, i) = std::sqrt(1 / an2m.at(system.getAtoms().at(i / 3).atomic_number));
     }
 
+    // frequency conversion factor
+    constexpr double convert = 5140.486777894163;
+
     // calculate the frequencies in atomic units, convert them, exract them and return
     Eigen::EigenSolver<Matrix<>> solver(MM * H * MM); auto eval = solver.eigenvalues();
-    Vector<> freqs = (eval.cwiseSqrt() - eval.cwiseSqrt().imag()).real() * CFREQ;
+    Vector<> freqs = (eval.cwiseSqrt() - eval.cwiseSqrt().imag()).real() * convert;
     std::sort(freqs.begin(), freqs.end(), std::greater<>()); return freqs;
 }