Excitation energies

doc/users/user_ref.rst

@@ -566,6 +566,42 @@ User input reference
 
     **Default** ``initial_guess/phi_b``
 
+   :guess_cube_x_p: File name for paired orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/x_p_rsp_idx_<0...Np>_<re/im>.cube 
+
+    **Type** ``str``
+
+    **Default** ``initial_guess/X_p``
+
+   :guess_cube_x_a: File name for alpha orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/x_a>_rsp_idx_<0...Na>_<re/im>.cube 
+
+    **Type** ``str``
+
+    **Default** ``initial_guess/X_a``
+
+   :guess_cube_x_b: File name for beta orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/x_b_rsp_idx_<0...Nb>_<re/im>.cube 
+
+    **Type** ``str``
+
+    **Default** ``initial_guess/X_b``
+
+   :guess_cube_y_p: File name for paired orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/y_p_rsp_idx_<0...Np>_<re/im>.cube 
+
+    **Type** ``str``
+
+    **Default** ``initial_guess/Y_p``
+
+   :guess_cube_y_a: File name for alpha orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/y_a>_rsp_idx_<0...Na>_<re/im>.cube 
+
+    **Type** ``str``
+
+    **Default** ``initial_guess/Y_a``
+
+   :guess_cube_y_b: File name for beta orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/y_b_rsp_idx_<0...Nb>_<re/im>.cube 
+
+    **Type** ``str``
+
+    **Default** ``initial_guess/Y_b``
+
    :cube_vectors: Directory where cube vectors are stored for mrchem calculation. 
 
     **Type** ``str``

pilot/mrchem.cpp

@@ -27,18 +27,23 @@
 
 #include <MRCPP/Printer>
 #include <MRCPP/Timer>
+#include <fstream>
+#include <string>
 
+#include "analyticfunctions/CUBEfunction.h"
 #include "mrchem.h"
 #include "mrenv.h"
 #include "parallel.h"
-
+#include "qmfunctions/Orbital.h"
+#include "qmfunctions/orbital_utils.h"
 // Initializing global variables
 mrcpp::MultiResolutionAnalysis<3> *mrchem::MRA;
 
 using json = nlohmann::json;
 using Timer = mrcpp::Timer;
 using namespace mrchem;
 
+std::shared_ptr<mrchem::CUBEfunction> getCUBEFunction(const json &json_cube, int i);
 int main(int argc, char **argv) {
     mpi::initialize();
     const auto json_inp = mrenv::fetch_json(argc, argv);
@@ -47,6 +52,50 @@ int main(int argc, char **argv) {
     Timer timer;
 
     // Do your stuff here
+
+    auto prec = 1.0e-3;
+
+    std::string mo_file = "pilot_vec_p.cube";
+    json cube_inp;
+    std::ifstream ifs(mo_file, std::ios_base::in);
+    ifs >> cube_inp;
+    ifs.close();
+    Orbital phi(1.0);
+    phi.alloc(NUMBER::Real);
+    for (int i = 0; i < 10; i++) {
+        auto phi_i = getCUBEFunction(cube_inp, i % 5);
+        mrcpp::project(prec, phi.real(), *phi_i);
+        std::cout << "first norm of phi at cycle " << i << ": " << phi.norm() << "\n";
+        phi.free(NUMBER::Real);
+
+        phi.alloc(NUMBER::Real);
+        mrcpp::project(prec, phi.real(), *phi_i);
+        std::cout << "first norm of phi at cycle " << i << ": " << phi.norm() << "\n";
+        phi.free(NUMBER::Real);
+
+        phi.alloc(NUMBER::Real);
+        mrcpp::project(prec, phi.real(), *phi_i);
+        std::cout << "first norm of phi at cycle " << i << ": " << phi.norm() << "\n";
+        phi.free(NUMBER::Real);
+
+        phi.alloc(NUMBER::Real);
+        mrcpp::project(prec, phi.real(), *phi_i);
+        std::cout << "first norm of phi at cycle " << i << ": " << phi.norm() << "\n";
+
+        OrbitalVector orb_vec;
+
+        for (auto j = 0; j < 5; j++) {
+            Orbital psi(1.0);
+            psi.alloc(NUMBER::Real);
+            auto psi_j = getCUBEFunction(cube_inp, j % 5);
+            mrcpp::project(prec, psi.real(), *psi_j);
+            std::cout << "first norm of psi at cycle " << i << " and " << j << ": " << psi.norm() << "\n";
+            orb_vec.push_back(psi);
+        }
+        std::cout << "norms of the orbitalvector: " << orbital::get_norms(orb_vec) << "\n";
+    }
+    // Did my stuff there
+
     println(0, json_inp.dump(2));
 
     timer.stop();
@@ -56,3 +105,18 @@ int main(int argc, char **argv) {
     mpi::finalize();
     return EXIT_SUCCESS;
 }
+
+std::shared_ptr<mrchem::CUBEfunction> getCUBEFunction(const json &json_cube, int index) {
+    auto Header = json_cube[index]["Header"];
+    auto N_atoms = Header["N_atoms"];
+    auto origin = Header["origin"];
+    auto N_steps = Header["N_steps"];
+    auto Voxel_axes = Header["Voxel_axes"];
+    auto Z_n = Header["Z_n"];
+    auto atom_charges = Header["atom_charges"];
+    auto atom_coords = Header["atom_coords"];
+    auto N_vals = Header["N_vals"];
+    auto CUBE_data = json_cube[index]["CUBE_data"][0];
+
+    return std::make_shared<CUBEfunction>(N_atoms, N_vals, N_steps, origin, Voxel_axes, Z_n, CUBE_data, atom_charges, atom_coords);
+}

pilot/mrchem.inp

@@ -1,20 +1,31 @@
 # vim:syntax=sh:
 
-rel_prec = 1.0e-5                 # Overall relative precision
+world_prec = 1.0e-5                 # Overall relative precision
 
 Printer {
   print_level = 0
   print_prec = 6
   print_width = 70
   print_mpi = false
-  print_input = false
 }
 
-MRA {
-  order = 7                       # Polynomial order
-  min_scale = -3                  # Root scale defines world size 2^{-scale}
-  max_scale = 20                  # Maximum refinement
-  corner = [-1, -1, -1 ]          # Translation of corner root box [x,y,z]
-  boxes = [ 2, 2, 2 ]             # Number of root boxes [x,y,z]
+WaveFunction {
+  method = HF                      # Wave function method (HF or DFT)
+  restricted = true
 }
 
+Molecule {
+$coords
+O    0.000000000000        0.000000000000        0.000000000000                         
+H    0.000000000000        0.740848095288        0.582094932012                         
+H    0.000000000000       -0.740848095288        0.582094932012
+$end
+}
+
+MPI {
+  numerically_exact = true
+}
+
+Basis {
+  type = interpolating
+}