Merge pull request #496 from moritzgubler/azora_all_potentials

Atomic Zora Relativity

CMakeLists.txt

@@ -59,6 +59,7 @@ include(${PROJECT_SOURCE_DIR}/cmake/custom/mpi.cmake)
 include(${PROJECT_SOURCE_DIR}/cmake/custom/omp.cmake)
 include(${PROJECT_SOURCE_DIR}/cmake/custom/sad_basis.cmake)
 include(${PROJECT_SOURCE_DIR}/cmake/custom/hirshfeld.cmake)
+include(${PROJECT_SOURCE_DIR}/cmake/custom/azora_potentials.cmake)
 include(${PROJECT_SOURCE_DIR}/cmake/custom/main.cmake)
 include(${PROJECT_SOURCE_DIR}/cmake/custom/feature_summary.cmake)
 include(${PROJECT_SOURCE_DIR}/cmake/custom/tests.cmake)

cmake/custom/azora_potentials.cmake

@@ -0,0 +1,7 @@
+set(AZORA_POTENTIALS_SOURCE_DIR ${PROJECT_SOURCE_DIR}/share/azora_potentials CACHE STRING "Path to azora potentials")
+set(AZORA_POTENTIALS_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/${PROJECT_NAME}/azora_potentials)
+install(
+  DIRECTORY share/azora_potentials
+  DESTINATION share/${PROJECT_NAME}
+  )
+

doc/users/user_ref.rst

@@ -326,14 +326,14 @@ User input reference
 
     **Default** ``True``
 
-   :relativity: Set method for relativistic treatment. ``ZORA`` for fully self-consistent ZORA potential, by default including all potentials (``V_nuc``, ``J``, ``V_xc``) but this can be overwritten in the ``ZORA`` section. ``nZORA`` is shortcut for nuclear-ZORA, i.e. only ``V_nuc`` is included (this keyword takes precedence over keywords in the ``ZORA`` section). 
+   :relativity: Set method for relativistic treatment. ``ZORA`` for fully self-consistent ZORA potential, by default including all potentials (``V_nuc``, ``J``, ``V_xc``) but this can be overwritten in the ``ZORA`` section. ``nZORA`` is shortcut for nuclear-ZORA, i.e. only ``V_nuc`` is included (this keyword takes precedence over keywords in the ``ZORA`` section). ``azora`` uses atomic ZORA potentials, which are precomputed and read from the directory  specified in the ``azora_potential_path`` keyword. 
 
     **Type** ``str``
 
     **Default** ``none``
 
     **Predicates**
-      - ``value.lower() in ['none', 'zora', 'nzora']``
+      - ``value.lower() in ['none', 'zora', 'nzora', 'azora']``
 
    :environment: Set method for treatment of environment. ``none`` for vacuum calculation. ``PCM`` for Polarizable Continuum Model, which will activate the ``PCM`` input section for further parametrization options. The ``PB`` and ``LPB`` variants add the Poisson-Boltzmann and Linearized Poisson-Boltzmann solvers, respectively. 
 
@@ -374,6 +374,12 @@ User input reference
 
     **Default** ``True``
 
+   :azora_potential_path: Path to the directory containing the AZORA potentials. If not specified, the default potentials will be used. Look into the readme file in the share/azora_potentials directory for information about the potential file format. 
+
+    **Type** ``str``
+
+    **Default** ``none``
+
  :DFT: Define the exchange-correlation functional in case of DFT. 
 
   :red:`Keywords`

python/mrchem/helpers.py

@@ -59,7 +59,19 @@ def write_scf_fock(user_dict, wf_dict, origin):
             "include_nuclear": user_dict["ZORA"]["include_nuclear"],
             "include_coulomb": user_dict["ZORA"]["include_coulomb"],
             "include_xc": user_dict["ZORA"]["include_xc"],
+            "isAZORA": False,
+            "azora_potential_path": user_dict["ZORA"]["azora_potential_path"]
         }
+    # AZORA
+    if user_dict["WaveFunction"]["relativity"].lower() == "azora":
+        fock_dict["zora_operator"] = {
+            "include_nuclear": False,
+            "include_coulomb": False,
+            "include_xc": False,
+            "isAZORA": True
+        }
+        if user_dict["ZORA"]["azora_potential_path"].lower() != "none":
+            fock_dict["zora_operator"]["azora_potential_path"] = user_dict["ZORA"]["azora_potential_path"]
 
     # Kinetic
     fock_dict["kinetic_operator"] = {"derivative": user_dict["Derivatives"]["kinetic"]}
@@ -513,12 +525,21 @@ def parse_wf_method(user_dict):
 
     # Determine relativity name label for print outs to the output file
     relativity_name = "None"
+    wf_dict = dict()
     if user_dict["WaveFunction"]["relativity"].lower() in ["none"]:
         user_dict["WaveFunction"]["relativity"] = "off"
         user_dict["ZORA"]["include_nuclear"] = False
         user_dict["ZORA"]["include_coulomb"] = False
         user_dict["ZORA"]["include_xc"] = False
 
+    if user_dict["WaveFunction"]["relativity"].lower() in ["azora"]:
+        relativity_name = "AZORA"
+        user_dict["WaveFunction"]["relativity"] = "azora"
+        user_dict["ZORA"]["include_nuclear"] = False
+        user_dict["ZORA"]["include_coulomb"] = False
+        user_dict["ZORA"]["include_xc"] = False
+        user_dict["ZORA"]["isAZORA"] = True
+
     if user_dict["WaveFunction"]["relativity"].lower() in ["nzora"]:
         user_dict["WaveFunction"]["relativity"] = "zora"
         user_dict["ZORA"]["include_nuclear"] = True
@@ -541,10 +562,10 @@ def parse_wf_method(user_dict):
         else:
             raise RuntimeError("ZORA selected, but no ZORA potential included")
 
-        if user_dict["ZORA"]["include_xc"] and not restricted:
-            raise RuntimeError(
-                "ZORA (V_xc) not available for unrestricted wavefunctions"
-            )
+        # if user_dict["ZORA"]["include_xc"] and not restricted:
+        #     raise RuntimeError(
+        #         "ZORA (V_xc) not available for unrestricted wavefunctions"
+        #     )
 
     # Determine environment name label for print outs to the output file
     environment_name = "None"
@@ -567,14 +588,12 @@ def parse_wf_method(user_dict):
         # Labels to aggregate
         external_name = f"Electric field ({x}, {y}, {z})"
 
-    wf_dict = {
-        "relativity_name": relativity_name,
-        "environment_name": environment_name,
-        "external_name": external_name,
-        "method_name": method_name,
-        "method_type": method_type,
-        "dft_funcs": dft_funcs,
-    }
+    wf_dict["relativity_name"] = relativity_name
+    wf_dict["environment_name"] = environment_name
+    wf_dict["external_name"] = external_name
+    wf_dict["method_name"] = method_name
+    wf_dict["method_type"] = method_type
+    wf_dict["dft_funcs"] = dft_funcs
     return wf_dict
 
 

python/mrchem/input_parser/api.py

@@ -297,7 +297,8 @@ def stencil() -> JSONDict:
                                             'predicates': [   'value.lower() '
                                                               "in ['none', "
                                                               "'zora', "
-                                                              "'nzora']"],
+                                                              "'nzora', "
+                                                              "'azora']"],
                                             'type': 'str'},
                                         {   'default': 'none',
                                             'name': 'environment',
@@ -326,7 +327,10 @@ def stencil() -> JSONDict:
                                             'type': 'bool'},
                                         {   'default': True,
                                             'name': 'include_xc',
-                                            'type': 'bool'}],
+                                            'type': 'bool'},
+                                        {   'default': 'none',
+                                            'name': 'azora_potential_path',
+                                            'type': 'str'}],
                         'name': 'ZORA'},
                     {   'keywords': [   {   'default': 0.0,
                                             'name': 'density_cutoff',

python/mrchem/input_parser/docs/user_ref.rst

@@ -326,14 +326,14 @@ User input reference
 
     **Default** ``True``
 
-   :relativity: Set method for relativistic treatment. ``ZORA`` for fully self-consistent ZORA potential, by default including all potentials (``V_nuc``, ``J``, ``V_xc``) but this can be overwritten in the ``ZORA`` section. ``nZORA`` is shortcut for nuclear-ZORA, i.e. only ``V_nuc`` is included (this keyword takes precedence over keywords in the ``ZORA`` section). 
+   :relativity: Set method for relativistic treatment. ``ZORA`` for fully self-consistent ZORA potential, by default including all potentials (``V_nuc``, ``J``, ``V_xc``) but this can be overwritten in the ``ZORA`` section. ``nZORA`` is shortcut for nuclear-ZORA, i.e. only ``V_nuc`` is included (this keyword takes precedence over keywords in the ``ZORA`` section). ``azora`` uses atomic ZORA potentials, which are precomputed and read from the directory  specified in the ``azora_potential_path`` keyword. 
 
     **Type** ``str``
 
     **Default** ``none``
 
     **Predicates**
-      - ``value.lower() in ['none', 'zora', 'nzora']``
+      - ``value.lower() in ['none', 'zora', 'nzora', 'azora']``
 
    :environment: Set method for treatment of environment. ``none`` for vacuum calculation. ``PCM`` for Polarizable Continuum Model, which will activate the ``PCM`` input section for further parametrization options. The ``PB`` and ``LPB`` variants add the Poisson-Boltzmann and Linearized Poisson-Boltzmann solvers, respectively. 
 
@@ -374,6 +374,12 @@ User input reference
 
     **Default** ``True``
 
+   :azora_potential_path: Path to the directory containing the AZORA potentials. If not specified, the default potentials will be used. Look into the readme file in the share/azora_potentials directory for information about the potential file format. 
+
+    **Type** ``str``
+
+    **Default** ``none``
+
  :DFT: Define the exchange-correlation functional in case of DFT. 
 
   :red:`Keywords`

python/template.yml

@@ -290,12 +290,14 @@ sections:
         type: str
         default: none
         predicates:
-          - value.lower() in ['none', 'zora', 'nzora']
+          - value.lower() in ['none', 'zora', 'nzora', 'azora']
         docstring: |
           Set method for relativistic treatment. ``ZORA`` for fully self-consistent ZORA potential, by default
           including all potentials (``V_nuc``, ``J``, ``V_xc``) but this can be overwritten in the ``ZORA`` section.
           ``nZORA`` is shortcut for nuclear-ZORA, i.e. only ``V_nuc`` is included (this keyword takes precedence
           over keywords in the ``ZORA`` section).
+          ``azora`` uses atomic ZORA potentials, which are precomputed and read from the directory 
+          specified in the ``azora_potential_path`` keyword.
       - name: environment
         type: str
         default: none
@@ -335,6 +337,12 @@ sections:
         default: true
         docstring: |
           Include the XC potential ``V_xc`` in the ZORA potential.
+      - name: azora_potential_path
+        type: str
+        default: none
+        docstring: |
+          Path to the directory containing the AZORA potentials. If not specified, the default potentials will be used.
+          Look into the readme file in the share/azora_potentials directory for information about the potential file format.
   - name: DFT
     docstring: |
       Define the exchange-correlation functional in case of DFT.