Surface forces

doc/users/user_ref.rst

@@ -446,6 +446,33 @@ User input reference
 
     **Default** ``user['GeometryOptimizer']['run']``
 
+ :Forces: Define parameters for the computation of forces. 
+
+  :red:`Keywords`
+   :method: Method for computing forces. ``surface_integrals`` (more accurate) uses surface integrals over the quantum mechanical stress tensor, while ``hellmann_feynman`` uses the Hellmann-Feynman theorem. 
+
+    **Type** ``str``
+
+    **Default** ``surface_integrals``
+
+    **Predicates**
+      - ``value.lower() in ['surface_integrals', 'hellmann_feynman']``
+
+   :surface_integral_precision: Precision of the surface integrals used in the computation of forces. Determines the number of Lebedev grid points used in the surface integration. 
+
+    **Type** ``str``
+
+    **Default** ``medium``
+
+    **Predicates**
+      - ``value.lower() in ['low', 'medium', 'high']``
+
+   :radius_factor: Sets the radius of the surface used in the computation of forces. The radius is given by this factor times the distance to the neariest neighbour. Must be between 0.1 and 0.9. This should rarely need to be changed. Different values can change the accuracy of the forces. 
+
+    **Type** ``float``
+
+    **Default** ``0.6``
+
  :ExternalFields: Define external electromagnetic fields. 
 
   :red:`Keywords`

python/mrchem/helpers.py

@@ -275,7 +275,7 @@ def write_scf_solver(user_dict, wf_dict):
 def write_scf_properties(user_dict, origin):
     prop_dict = {}
     if user_dict["Properties"]["dipole_moment"]:
-        prop_dict["dipole_moment"] = {}
+        prop_dict["dipole_moment"] = {} 
         prop_dict["dipole_moment"]["dip-1"] = {
             "operator": "h_e_dip",
             "precision": user_dict["world_prec"],
@@ -294,6 +294,9 @@ def write_scf_properties(user_dict, origin):
             "operator": "h_nuc_grad",
             "precision": user_dict["world_prec"],
             "smoothing": user_dict["Precisions"]["nuclear_prec"],
+            "method": user_dict["Forces"]["method"],
+            "surface_integral_precision": user_dict["Forces"]["surface_integral_precision"],
+            "radius_factor": user_dict["Forces"]["radius_factor"],
         }
     return prop_dict
 

python/mrchem/input_parser/README.md

@@ -1,2 +1,2 @@
-This file was automatically generated by parselglossy on 2024-05-14
+This file was automatically generated by parselglossy on 2024-08-07
 Editing is *STRONGLY DISCOURAGED*

python/mrchem/input_parser/__init__.py

@@ -1,4 +1,4 @@
 # -*- coding: utf-8 -*-
 
-# This file was automatically generated by parselglossy on 2024-05-14
+# This file was automatically generated by parselglossy on 2024-08-07
 # Editing is *STRONGLY DISCOURAGED*

python/mrchem/input_parser/api.py

@@ -1,6 +1,6 @@
 # -*- coding: utf-8 -*-
 
-# This file was automatically generated by parselglossy on 2024-05-14
+# This file was automatically generated by parselglossy on 2024-08-07
 # Editing is *STRONGLY DISCOURAGED*
 
 from copy import deepcopy
@@ -363,6 +363,24 @@ def stencil() -> JSONDict:
                                             'name': 'geometric_derivative',
                                             'type': 'bool'}],
                         'name': 'Properties'},
+                    {   'keywords': [   {   'default': 'surface_integrals',
+                                            'name': 'method',
+                                            'predicates': [   'value.lower() '
+                                                              'in '
+                                                              "['surface_integrals', "
+                                                              "'hellmann_feynman']"],
+                                            'type': 'str'},
+                                        {   'default': 'medium',
+                                            'name': 'surface_integral_precision',
+                                            'predicates': [   'value.lower() '
+                                                              "in ['low', "
+                                                              "'medium', "
+                                                              "'high']"],
+                                            'type': 'str'},
+                                        {   'default': 0.6,
+                                            'name': 'radius_factor',
+                                            'type': 'float'}],
+                        'name': 'Forces'},
                     {   'keywords': [   {   'default': [],
                                             'name': 'electric_field',
                                             'predicates': [   'len(value) == 0 '

python/mrchem/input_parser/cli.py

@@ -1,6 +1,6 @@
 # -*- coding: utf-8 -*-
 
-# This file was automatically generated by parselglossy on 2024-05-14
+# This file was automatically generated by parselglossy on 2024-08-07
 # Editing is *STRONGLY DISCOURAGED*
 
 import argparse

python/mrchem/input_parser/docs/user_ref.rst

@@ -446,6 +446,33 @@ User input reference
 
     **Default** ``user['GeometryOptimizer']['run']``
 
+ :Forces: Define parameters for the computation of forces. 
+
+  :red:`Keywords`
+   :method: Method for computing forces. ``surface_integrals`` (more accurate) uses surface integrals over the quantum mechanical stress tensor, while ``hellmann_feynman`` uses the Hellmann-Feynman theorem. 
+
+    **Type** ``str``
+
+    **Default** ``surface_integrals``
+
+    **Predicates**
+      - ``value.lower() in ['surface_integrals', 'hellmann_feynman']``
+
+   :surface_integral_precision: Precision of the surface integrals used in the computation of forces. Determines the number of Lebedev grid points used in the surface integration. 
+
+    **Type** ``str``
+
+    **Default** ``medium``
+
+    **Predicates**
+      - ``value.lower() in ['low', 'medium', 'high']``
+
+   :radius_factor: Sets the radius of the surface used in the computation of forces. The radius is given by this factor times the distance to the neariest neighbour. Must be between 0.1 and 0.9. This should rarely need to be changed. Different values can change the accuracy of the forces. 
+
+    **Type** ``float``
+
+    **Default** ``0.6``
+
  :ExternalFields: Define external electromagnetic fields. 
 
   :red:`Keywords`

python/mrchem/input_parser/plumbing/lexer.py

@@ -1,6 +1,6 @@
 # -*- coding: utf-8 -*-
 
-# This file was automatically generated by parselglossy on 2024-05-14
+# This file was automatically generated by parselglossy on 2024-08-07
 # Editing is *STRONGLY DISCOURAGED*
 
 import json

python/mrchem/input_parser/plumbing/pyparsing/__init__.py

@@ -120,8 +120,8 @@ def __repr__(self):
         return f"{__name__}.{type(self).__name__}({', '.join('{}={!r}'.format(*nv) for nv in zip(self._fields, self))})"
 
 
-__version_info__ = version_info(3, 1, 1, "final", 1)
-__version_time__ = "29 Jul 2023 22:27 UTC"
+__version_info__ = version_info(3, 1, 2, "final", 1)
+__version_time__ = "06 Mar 2024 07:08 UTC"
 __version__ = __version_info__.__version__
 __versionTime__ = __version_time__
 __author__ = "Paul McGuire <ptmcg.gm+pyparsing@gmail.com>"

python/mrchem/input_parser/plumbing/pyparsing/actions.py

@@ -111,7 +111,6 @@ def with_attribute(*args, **attr_dict):
             <div type="graph">1,3 2,3 1,1</div>
             <div>this has no type</div>
             </div>
-
         '''
         div,div_end = make_html_tags("div")
 
@@ -199,19 +198,9 @@ def with_class(classname, namespace=""):
 
 # pre-PEP8 compatibility symbols
 # fmt: off
-@replaced_by_pep8(replace_with)
-def replaceWith(): ...
-
-@replaced_by_pep8(remove_quotes)
-def removeQuotes(): ...
-
-@replaced_by_pep8(with_attribute)
-def withAttribute(): ...
-
-@replaced_by_pep8(with_class)
-def withClass(): ...
-
-@replaced_by_pep8(match_only_at_col)
-def matchOnlyAtCol(): ...
-
+replaceWith = replaced_by_pep8("replaceWith", replace_with)
+removeQuotes = replaced_by_pep8("removeQuotes", remove_quotes)
+withAttribute = replaced_by_pep8("withAttribute", with_attribute)
+withClass = replaced_by_pep8("withClass", with_class)
+matchOnlyAtCol = replaced_by_pep8("matchOnlyAtCol", match_only_at_col)
 # fmt: on

python/mrchem/input_parser/plumbing/pyparsing/common.py

@@ -206,7 +206,7 @@ class pyparsing_common:
     scientific notation and returns a float"""
 
     # streamlining this expression makes the docs nicer-looking
-    number = (sci_real | real | signed_integer).setName("number").streamline()
+    number = (sci_real | real | signed_integer).set_name("number").streamline()
     """any numeric expression, returns the corresponding Python type"""
 
     fnumber = (
@@ -216,6 +216,13 @@ class pyparsing_common:
     )
     """any int or real number, returned as float"""
 
+    ieee_float = (
+        Regex(r"(?i)[+-]?((\d+\.?\d*(e[+-]?\d+)?)|nan|inf(inity)?)")
+        .set_name("ieee_float")
+        .set_parse_action(convert_to_float)
+    )
+    """any floating-point literal (int, real number, infinity, or NaN), returned as float"""
+
     identifier = Word(identchars, identbodychars).set_name("identifier")
     """typical code identifier (leading alpha or '_', followed by 0 or more alphas, nums, or '_')"""