Excited states solver

doc/users/user_ref.rst

@@ -413,6 +413,12 @@ User input reference
 
     **Default** ``False``
 
+   :excited_states: Compute excited states. 
+
+    **Type** ``bool``
+
+    **Default** ``False``
+
    :geometric_derivative: Compute geometric derivative. 
 
     **Type** ``bool``
@@ -443,6 +449,33 @@ User input reference
     **Predicates**
       - ``len(value) == 0 or len(value) == 3``
 
+ :ExcitedStates: Give details regarding the excited states calculation. 
+
+  :red:`Keywords`
+   :n_states: Amount of states to solve for in the excited state solver. 
+
+    **Type** ``int``
+
+    **Default** ``1``
+
+   :run_tda: What approximation to use to solve for the excited states. 
+
+    **Type** ``bool``
+
+    **Default** ``False``
+
+   :kain: Length of KAIN iterative history. 
+
+    **Type** ``int``
+
+    **Default** ``5``
+
+   :max_iter: Maximum number of SCF iterations. 
+
+    **Type** ``int``
+
+    **Default** ``100``
+
  :Polarizability: Give details regarding the polarizability calculation. 
 
   :red:`Keywords`
@@ -494,109 +527,109 @@ User input reference
 
     **Default** ``initial_guess/mrchem.mob``
 
-   :guess_phi_p: File name for paired orbitals, used with ``mw`` guess. Expected path is ``<path_orbitals>/phi_p_scf_idx_<0...Np>_<re/im>.mw 
+   :guess_phi_p: File name for paired orbitals, used with ``mw`` guess. Expected path is ``<path_orbitals>/phi_p_scf_idx_<0...Np>_<re/im>.mw`` 
 
     **Type** ``str``
 
     **Default** ``initial_guess/phi_p``
 
-   :guess_phi_a: File name for alpha orbitals, used with ``mw`` guess. Expected path is ``<path_orbitals>/phi_a_scf_idx_<0...Na>_<re/im>.mw 
+   :guess_phi_a: File name for alpha orbitals, used with ``mw`` guess. Expected path is ``<path_orbitals>/phi_a_scf_idx_<0...Na>_<re/im>.mw`` 
 
     **Type** ``str``
 
     **Default** ``initial_guess/phi_a``
 
-   :guess_phi_b: File name for beta orbitals, used with ``mw`` guess. Expected path is ``<path_orbitals>/phi_b_scf_idx_<0...Nb>_<re/im>.mw 
+   :guess_phi_b: File name for beta orbitals, used with ``mw`` guess. Expected path is ``<path_orbitals>/phi_b_scf_idx_<0...Nb>_<re/im>.mw`` 
 
     **Type** ``str``
 
     **Default** ``initial_guess/phi_b``
 
-   :guess_x_p: File name for paired response orbitals, used with ``mw`` guess. Expected path is ``<path_orbitals>/x_p_rsp_idx_<0...Np>_<re/im>.mw 
+   :guess_x_p: File name for paired response orbitals, used with ``mw`` guess. Expected path is ``<path_orbitals>/x_p_rsp_idx_<0...Np>_<re/im>.mw`` 
 
     **Type** ``str``
 
     **Default** ``initial_guess/X_p``
 
-   :guess_x_a: File name for alpha response orbitals, used with ``mw`` guess. Expected path is ``<path_orbitals>/x_a_rsp_idx_<0...Na>_<re/im>.mw 
+   :guess_x_a: File name for alpha response orbitals, used with ``mw`` guess. Expected path is ``<path_orbitals>/x_a_rsp_idx_<0...Na>_<re/im>.mw`` 
 
     **Type** ``str``
 
     **Default** ``initial_guess/X_a``
 
-   :guess_x_b: File name for beta response orbitals, used with ``mw`` guess. Expected path is ``<path_orbitals>/x_b_rsp_idx_<0...Nb>_<re/im>.mw 
+   :guess_x_b: File name for beta response orbitals, used with ``mw`` guess. Expected path is ``<path_orbitals>/x_b_rsp_idx_<0...Nb>_<re/im>.mw`` 
 
     **Type** ``str``
 
     **Default** ``initial_guess/X_b``
 
-   :guess_y_p: File name for paired response orbitals, used with ``mw`` guess. Expected path is ``<path_orbitals>/y_p_rsp_idx_<0...Np>_<re/im>.mw 
+   :guess_y_p: File name for paired response orbitals, used with ``mw`` guess. Expected path is ``<path_orbitals>/y_p_rsp_idx_<0...Np>_<re/im>.mw`` 
 
     **Type** ``str``
 
     **Default** ``initial_guess/Y_p``
 
-   :guess_y_a: File name for alpha response orbitals, used with ``mw`` guess. Expected path is ``<path_orbitals>/y_a_rsp_idx_<0...Na>_<re/im>.mw 
+   :guess_y_a: File name for alpha response orbitals, used with ``mw`` guess. Expected path is ``<path_orbitals>/y_a_rsp_idx_<0...Na>_<re/im>.mw`` 
 
     **Type** ``str``
 
     **Default** ``initial_guess/Y_a``
 
-   :guess_y_b: File name for beta response orbitals, used with ``mw`` guess. Expected path is ``<path_orbitals>/y_b_rsp_idx_<0...Nb>_<re/im>.mw 
+   :guess_y_b: File name for beta response orbitals, used with ``mw`` guess. Expected path is ``<path_orbitals>/y_b_rsp_idx_<0...Nb>_<re/im>.mw`` 
 
     **Type** ``str``
 
     **Default** ``initial_guess/Y_b``
 
-   :guess_cube_p: File name for paired orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/phi_p_scf_idx_<0...Np>_<re/im>.cube where `Np` is the number of orbitals and `re/im` denote real or imaginary parts. 
+   :guess_cube_p: File name for paired orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/phi_p_scf_idx_<0...Np>_<re/im>.cube`` where ``Np`` is the number of orbitals and `re/im` denote real or imaginary parts. 
 
     **Type** ``str``
 
     **Default** ``initial_guess/phi_p``
 
-   :guess_cube_a: File name for alpha orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/phi_a_scf_idx_<0...Na>_<re/im>.cube where `Np` is the number of orbitals and `re/im` denote real or imaginary parts. 
+   :guess_cube_a: File name for alpha orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/phi_a_scf_idx_<0...Na>_<re/im>.cube`` where ``Np`` is the number of orbitals and `re/im` denote real or imaginary parts. 
 
     **Type** ``str``
 
     **Default** ``initial_guess/phi_a``
 
-   :guess_cube_b: File name for beta orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/phi_b_scf_idx_<0...Nb>_<re/im>.cube where `Np` is the number of orbitals and `re/im` denote real or imaginary parts. 
+   :guess_cube_b: File name for beta orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/phi_b_scf_idx_<0...Nb>_<re/im>.cube`` where ``Np`` is the number of orbitals and `re/im` denote real or imaginary parts. 
 
     **Type** ``str``
 
     **Default** ``initial_guess/phi_b``
 
-   :guess_cube_x_p: File name for paired response orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/x_p_rsp_<0,1,2>_<0...Np>_<re/im>.cube where `0,1,2` indicate the index of the components of the response vectors. `Np` is the number of orbitals and `re/im` denote real or imaginary parts. 
+   :guess_cube_x_p: File name for paired response orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/x_p_<rsp,exc>_<0,1,2,...,N>_<0...Np>_<re/im>.cube`` This can be an initial guess for two types of calculations, `exc`for excited states and `rsp` for a response calculation. If ``exc`` is used, the second set of variables ``1,2,...,N`` indicates which state this is a guess for. If ``rsp`` is used, the second set of variables ``1,2,...,N`` indicates the component of the response vectors.  ``Np`` is the number of orbitals and ``re/im`` denote real or imaginary parts. 
 
     **Type** ``str``
 
     **Default** ``initial_guess/x_p``
 
-   :guess_cube_x_a: File name for alpha response orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/x_a_rsp_<0,1,2>_<0...Na>_<re/im>.cube where `0,1,2` indicate the index of the components of the response vectors. `Np` is the number of orbitals and `re/im` denote real or imaginary parts. 
+   :guess_cube_x_a: File name for alpha response orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/x_a_<rsp,exc>_<0,1,2,...,N>_<0...Na>_<re/im>.cube`` This can be an initial guess for two types of calculations, `exc`for excited states and `rsp` for a response calculation. If ``exc`` is used, the second set of variables ``1,2,...,N`` indicates which state this is a guess for. If ``rsp`` is used, the second set of variables ``1,2,...,N`` indicates the component of the response vectors.  ``Np`` is the number of orbitals and ``re/im`` denote real or imaginary parts. 
 
     **Type** ``str``
 
     **Default** ``initial_guess/x_a``
 
-   :guess_cube_x_b: File name for beta response orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/x_b_rsp_<0,1,2>_<0...Nb>_<re/im>.cube where `0,1,2` indicate the index of the components of the response vectors. `Np` is the number of orbitals and `re/im` denote real or imaginary parts. 
+   :guess_cube_x_b: File name for beta response orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/x_b_<rsp,exc>_<0,1,2,...,N>_<0...Nb>_<re/im>.cube`` This can be an initial guess for two types of calculations, `exc`for excited states and `rsp` for a response calculation. If ``exc`` is used, the second set of variables ``1,2,...,N`` indicates which state this is a guess for. If ``rsp`` is used, the second set of variables ``1,2,...,N`` indicates the component of the response vectors.  ``Np`` is the number of orbitals and ``re/im`` denote real or imaginary parts. 
 
     **Type** ``str``
 
     **Default** ``initial_guess/x_b``
 
-   :guess_cube_y_p: File name for paired response orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/y_p_rsp_<0,1,2>_<0...Np>_<re/im>.cube where `0,1,2` indicate the index of the components of the response vectors. `Np` is the number of orbitals and `re/im` denote real or imaginary parts. 
+   :guess_cube_y_p: File name for paired response orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/y_p_<rsp,exc>_<0,1,2,...,N>_<0...Np>_<re/im>.cube`` This can be an initial guess for two types of calculations, `exc`for excited states and `rsp` for a response calculation. If ``exc`` is used, the second set of variables ``1,2,...,N`` indicates which state this is a guess for. If ``rsp`` is used, the second set of variables ``1,2,...,N`` indicates the component of the response vectors.  ``Np`` is the number of orbitals and ``re/im`` denote real or imaginary parts. 
 
     **Type** ``str``
 
     **Default** ``initial_guess/y_p``
 
-   :guess_cube_y_a: File name for alpha response orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/y_a_rsp_<0,1,2>_<0...Na>_<re/im>.cube where `0,1,2` indicate the index of the components of the response vectors. `Np` is the number of orbitals and `re/im` denote real or imaginary parts. 
+   :guess_cube_y_a: File name for alpha response orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/y_a_<rsp,exc>_<0,1,2,...,N>_<0...Na>_<re/im>.cube`` This can be an initial guess for two types of calculations, `exc`for excited states and `rsp` for a response calculation. If ``exc`` is used, the second set of variables ``1,2,...,N`` indicates which state this is a guess for. If ``rsp`` is used, the second set of variables ``1,2,...,N`` indicates the component of the response vectors.  ``Np`` is the number of orbitals and ``re/im`` denote real or imaginary parts. 
 
     **Type** ``str``
 
     **Default** ``initial_guess/y_a``
 
-   :guess_cube_y_b: File name for beta response orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/y_b_rsp_<0,1,2>_<0...Nb>_<re/im>.cube where `0,1,2` indicate the index of the components of the response vectors. `Np` is the number of orbitals and `re/im` denote real or imaginary parts. 
+   :guess_cube_y_b: File name for beta response orbitals, used with ``cube`` guess. Expected path is ``<path_orbitals>/y_b_<rsp,exc>_<0,1,2,...,N>_<0...Nb>_<re/im>.cube`` This can be an initial guess for two types of calculations, `exc`for excited states and `rsp` for a response calculation. If ``exc`` is used, the second set of variables ``1,2,...,N`` indicates which state this is a guess for. If ``rsp`` is used, the second set of variables ``1,2,...,N`` indicates the component of the response vectors.  ``Np`` is the number of orbitals and ``re/im`` denote real or imaginary parts. 
 
     **Type** ``str``
 
@@ -767,7 +800,7 @@ User input reference
     **Predicates**
       - ``1.0e-10 < value < 1.0``
 
-   :guess_type: Type of initial guess for response. ``none`` will start from a zero guess for the response functions. ``chk`` restarts a previous calculation which was dumped using the ``write_checkpoint`` keyword. ``mw`` will start from final orbitals in a previous calculation written using the ``write_orbitals`` keyword. The orbitals will be re-projected into the new computational setup. 
+   :guess_type: Type of initial guess for response. ``none`` will start from a zero guess for the response functions. ``chk`` restarts a previous calculation which was dumped using the ``write_checkpoint`` keyword. ``mw`` will start from final orbitals in a previous calculation written using the ``write_orbitals`` keyword. The orbitals will be re-projected into the new computational setup. ``cube`` will start from orbitals saved in cubefiles from external calculations. 
 
     **Type** ``str``
 

python/mrchem/CUBEparser.py

@@ -29,7 +29,7 @@
 from .input_parser.plumbing import pyparsing as pp
 
 
-def parse_files(user_dict, direction=None):
+def parse_files(user_dict, direction=None, state=None):
 
     file_dict = user_dict["Files"]
     world_unit = user_dict["world_unit"]
@@ -41,12 +41,15 @@ def parse_files(user_dict, direction=None):
     found = False
     for key, val in cube_guess_dict.items():
         if (direction is not None):
-            data_type = "_".join(key.split("_")[2:]) + f"_{direction:d}"
+            data_type = "_".join(key.split("_")[2:]) + f"_rsp_{direction:d}"
             path_list = _get_paths(Path(val), rsp=True, direction=direction)
+        elif (state is not None):
+            data_type = "_".join(key.split("_")[2:]) + f"_exc_{state:d}"
+            path_list = _get_paths(Path(val), exc=True, state=state)
         else:
             data_type = "_".join(key.split("_")[2:])
             path_list = _get_paths(Path(val))
-
+        
         if path_list:
             found = found or True
             _write_cube_vectors(path_list, data_type, world_unit, pc, vector_dir)
@@ -58,7 +61,6 @@ def parse_files(user_dict, direction=None):
 
 def _write_cube_vectors(path_list, data_type, world_unit, pc, vector_dir):
     cube_list = []
-
     if not vector_dir.is_dir():
         vector_dir.mkdir()
 
@@ -75,15 +77,19 @@ def _write_cube_vectors(path_list, data_type, world_unit, pc, vector_dir):
             fd.write(dumps(cube_list, indent=2))
 
 
-def _get_paths(path, rsp=False, direction=None):
+def _get_paths(path, rsp=False, exc=False, direction=None, state=None):
     directory = path.parent
-    prefix = path.name if (not rsp) else f"{path.name}_rsp_{direction:d}"
+    prefix = path.name
+    if (rsp):
+        prefix = f"{path.name}_rsp_{direction:d}"
+    elif (exc):
+        prefix = f"{path.name}_exc_{state:d}"
+
 
     if directory.is_dir():
         path_l = [file.resolve() for file in directory.glob(f"{prefix}*.cube")]
     else:
         path_l = []
-
     return path_l
 
 

python/mrchem/api.py

@@ -32,6 +32,7 @@
     write_scf_properties,
     write_scf_plot,
     write_rsp_calc,
+    write_exc_calc,
     parse_wf_method,
 )
 from .periodictable import PeriodicTable as PT, PeriodicTableByZ as PT_Z
@@ -179,8 +180,8 @@ def write_rsp_calculations(user_dict, mol_dict, origin):
     run_pol = user_dict["Properties"]["polarizability"]
     run_mag = user_dict["Properties"]["magnetizability"]
     run_nmr = user_dict["Properties"]["nmr_shielding"]
+    run_exc = user_dict["Properties"]["excited_states"]
     nuc_spec = user_dict["NMRShielding"]["nuclear_specific"]
-
     if run_pol:
         for omega in user_dict["Polarizability"]["frequency"]:
             freq_key = f"{omega:6f}"
@@ -268,5 +269,8 @@ def write_rsp_calculations(user_dict, mol_dict, origin):
                 }
                 rsp_key = "nuc_mag-" + atom_key
                 rsp_dict[rsp_key] = rsp_calc
+
+    if run_exc:
+        rsp_dict["excited_states"] = write_exc_calc(user_dict, origin)
 
     return rsp_dict