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When it is not found, a full rebuild will be done. -config: 73fbb88d29c632982d464750ad9f158b +config: 6673932f8b6fbd83c1c4f3b7d462c1ea tags: 645f666f9bcd5a90fca523b33c5a78b7 diff --git a/_static/documentation_options.js b/_static/documentation_options.js index 9b28b4b4..911a5a16 100644 --- a/_static/documentation_options.js +++ b/_static/documentation_options.js @@ -1,5 +1,5 @@ const DOCUMENTATION_OPTIONS = { - VERSION: 'v0.0.41', + VERSION: 'v0.0.42', LANGUAGE: 'en', COLLAPSE_INDEX: false, BUILDER: 'html', diff --git a/background/index.html b/background/index.html index 99ea1742..c66863e6 100644 --- a/background/index.html +++ b/background/index.html @@ -4,7 +4,7 @@ - SimDE Background — SimDE v0.0.41 documentation + SimDE Background — SimDE v0.0.42 documentation +
+ + + + + + +
+
simde +  0.0.42 +
+
+
+ + + + + + + + +
+
+ + +
+ +
+ + + +
+
+
electrostatic_energy.hpp
+
+
+
1 /*
+
2  * Copyright 2024 NWChemEx-Project
+
3  *
+
4  * Licensed under the Apache License, Version 2.0 (the "License");
+
5  * you may not use this file except in compliance with the License.
+
6  * You may obtain a copy of the License at
+
7  *
+
8  * http://www.apache.org/licenses/LICENSE-2.0
+
9  *
+
10  * Unless required by applicable law or agreed to in writing, software
+
11  * distributed under the License is distributed on an "AS IS" BASIS,
+
12  * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+
13  * See the License for the specific language governing permissions and
+
14  * limitations under the License.
+
15  */
+
16 
+
17 #pragma once
+
18 #include <pluginplay/property_type/property_type.hpp>
+
19 #include <simde/types.hpp>
+
20 
+
21 namespace simde {
+
22 
+
23 template<typename ObjectType, typename PotentialType>
+
24 DECLARE_TEMPLATED_PROPERTY_TYPE(ElectrostaticEnergy, ObjectType, PotentialType);
+
25 
+
26 template<typename ObjectType, typename PotentialType>
+
27 TEMPLATED_PROPERTY_TYPE_INPUTS(ElectrostaticEnergy, ObjectType, PotentialType) {
+
28  using object_type = const ObjectType&;
+
29  using potential_type = const PotentialType&;
+
30  auto rv = pluginplay::declare_input()
+
31  .add_field<object_type>("Objects")
+
32  .template add_field<potential_type>("Potential");
+
33  rv["Objects"].set_description("The objects interacting with the potential");
+
34  rv["Potential"].set_description(
+
35  "The electrostatic potential (or the objects generating the potential)");
+
36  return rv;
+
37 }
+
38 
+
39 template<typename ObjectType, typename PotentialType>
+
40 TEMPLATED_PROPERTY_TYPE_RESULTS(ElectrostaticEnergy, ObjectType,
+
41  PotentialType) {
+
42  auto rv = pluginplay::declare_result().add_field<double>("Energy");
+
43  return rv;
+
44 }
+
45 
+
46 using charge_charge_interaction =
+
47  ElectrostaticEnergy<type::charges, type::charges>;
+
48 
+
49 } // namespace simde
+ +
+ + + + diff --git a/simde_cxx_api/energy_8hpp.html b/simde_cxx_api/energy_8hpp.html index 01eb85c3..3e7bb041 100644 --- a/simde_cxx_api/energy_8hpp.html +++ b/simde_cxx_api/energy_8hpp.html @@ -22,7 +22,7 @@
simde -  0.0.41 +  0.0.42
@@ -71,21 +71,23 @@
#include <simde/energy/ao_energy.hpp>
+#include <simde/energy/electrostatic_energy.hpp>
#include <simde/energy/total_energy.hpp>
Include dependency graph for energy.hpp:
- - - - - - - - - + + + + + + + + + +
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simde -  0.0.41 +  0.0.42
@@ -89,7 +89,8 @@
22 #pragma once
23 
24 #include <simde/energy/ao_energy.hpp>
-
25 #include <simde/energy/total_energy.hpp>
+
25 #include <simde/energy/electrostatic_energy.hpp>
+
26 #include <simde/energy/total_energy.hpp>
diff --git a/simde_cxx_api/fock__operator_8hpp_source.html b/simde_cxx_api/fock__operator_8hpp_source.html index 5ed6ebaf..04c1310c 100644 --- a/simde_cxx_api/fock__operator_8hpp_source.html +++ b/simde_cxx_api/fock__operator_8hpp_source.html @@ -22,7 +22,7 @@
simde -  0.0.41 +  0.0.42
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- + - - - - - - - - - - - - + + + + + + + + + + + + + - - - - - - - - - - - - - + + + + + + + + + + + + +
@@ -132,6 +133,10 @@ using simde::type::tensor = tensorwrapper::Tensor  Typedef of the class that represents a tensor.
  + +using simde::type::charges = chemist::Charges< double > + Typedef of the class used to hold a set of point charges.
using simde::type::electron = chemist::Electron  Typedef of the class used to describe an electron.
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simde -  0.0.41 +  0.0.42
@@ -98,97 +98,100 @@
33 
34 // --------------------- Fundamental Types -------------------------------------
35 
-
37 using electron = chemist::Electron;
+
37 using charges = chemist::Charges<double>;
38 
-
40 using many_electrons = chemist::ManyElectrons;
+
40 using electron = chemist::Electron;
41 
-
43 using nucleus = chemist::Nucleus;
+
43 using many_electrons = chemist::ManyElectrons;
44 
-
46 using nuclei = chemist::Nuclei;
+
46 using nucleus = chemist::Nucleus;
47 
-
49 using atom = chemist::Atom;
+
49 using nuclei = chemist::Nuclei;
50 
-
52 using molecule = chemist::Molecule;
+
52 using atom = chemist::Atom;
53 
-
55 using chemical_system = chemist::ChemicalSystem;
+
55 using molecule = chemist::Molecule;
56 
-
58 using atomic_symbol = typename atom::name_type;
+
58 using chemical_system = chemist::ChemicalSystem;
59 
-
61 using atomic_number = typename atom::atomic_number_type;
+
61 using atomic_symbol = typename atom::name_type;
62 
-
64 using e_density = chemist::Density<electron>;
+
64 using atomic_number = typename atom::atomic_number_type;
65 
-
67 using decomposable_e_density = chemist::DecomposableDensity<electron>;
+
67 using e_density = chemist::Density<electron>;
68 
-
69 // ------------------------------ Basis Sets -----------------------------------
-
70 
-
72 using ao_basis_set = chemist::basis_set::AOBasisSetD;
+
70 using decomposable_e_density = chemist::DecomposableDensity<electron>;
+
71 
+
72 // ------------------------------ Basis Sets -----------------------------------
73 
-
75 using atomic_basis_set = chemist::basis_set::AtomicBasisSetD;
+
75 using ao_basis_set = chemist::basis_set::AOBasisSetD;
76 
-
78 using shell = chemist::basis_set::ShellD;
+
78 using atomic_basis_set = chemist::basis_set::AtomicBasisSetD;
79 
-
81 using contracted_gaussian = chemist::basis_set::ContractedGaussianD;
+
81 using shell = chemist::basis_set::ShellD;
82 
-
84 using primitive = chemist::basis_set::PrimitiveD;
+
84 using contracted_gaussian = chemist::basis_set::ContractedGaussianD;
85 
-
87 using point = chemist::Point<double>;
+
87 using primitive = chemist::basis_set::PrimitiveD;
88 
-
89 // -------------------------- Quantum Mechanics --------------------------------
-
90 
-
91 template<typename BraType, typename OpType, typename KetType>
-
92 using braket = chemist::braket::BraKet<BraType, OpType, KetType>;
+
90 using point = chemist::Point<double>;
+
91 
+
92 // -------------------------- Quantum Mechanics --------------------------------
93 
-
95 using aos = chemist::wavefunction::AOs;
+
94 template<typename BraType, typename OpType, typename KetType>
+
95 using braket = chemist::braket::BraKet<BraType, OpType, KetType>;
96 
-
98 using aos_squared = chemist::dsl::Multiply<aos, aos>;
+
98 using aos = chemist::wavefunction::AOs;
99 
-
101 using mos = chemist::wavefunction::MOs;
+
101 using aos_squared = chemist::dsl::Multiply<aos, aos>;
102 
-
105 using cmos = chemist::wavefunction::CMOs;
-
106 
-
108 template<typename OrbitalType>
-
109 using determinant = chemist::wavefunction::Determinant<OrbitalType>;
-
110 
- +
104 using mos = chemist::wavefunction::MOs;
+
105 
+
108 using cmos = chemist::wavefunction::CMOs;
+
109 
+
111 template<typename OrbitalType>
+
112 using determinant = chemist::wavefunction::Determinant<OrbitalType>;
113 
-
115 using namespace chemist::qm_operator::types;
+
116 
-
118 template<typename OrbitalType>
-
119 using rho_e = chemist::qm_operator::Density<OrbitalType, electron>;
-
120 
-
122 using hamiltonian = chemist::qm_operator::Hamiltonian;
+
118 using namespace chemist::qm_operator::types;
+
119 
+
121 template<typename OrbitalType>
+
122 using rho_e = chemist::qm_operator::Density<OrbitalType, electron>;
123 
-
125 using fock = chemist::qm_operator::Fock;
+
125 using hamiltonian = chemist::qm_operator::Hamiltonian;
126 
-
127 } // namespace simde::type
-
chemist::wavefunction::Determinant< OrbitalType > determinant
Typedef of the class for a many-fermion wavefunction.
Definition: types.hpp:109
-
determinant< cmos > rscf_wf
Typedef of the class for the (restricted) canonical SCF wavefunction.
Definition: types.hpp:112
-
chemist::Nucleus nucleus
Typedef of the class used to describe a nucleus.
Definition: types.hpp:43
-
chemist::Point< double > point
Typedef of a cartesian point.
Definition: types.hpp:87
+
128 using fock = chemist::qm_operator::Fock;
+
129 
+
130 } // namespace simde::type
+
chemist::wavefunction::Determinant< OrbitalType > determinant
Typedef of the class for a many-fermion wavefunction.
Definition: types.hpp:112
+
determinant< cmos > rscf_wf
Typedef of the class for the (restricted) canonical SCF wavefunction.
Definition: types.hpp:115
+
chemist::Nucleus nucleus
Typedef of the class used to describe a nucleus.
Definition: types.hpp:46
+
chemist::Point< double > point
Typedef of a cartesian point.
Definition: types.hpp:90
+
chemist::Charges< double > charges
Typedef of the class used to hold a set of point charges.
Definition: types.hpp:37
tensorwrapper::Tensor tensor
Typedef of the class that represents a tensor.
Definition: types.hpp:32
-
chemist::Electron electron
Typedef of the class used to describe an electron.
Definition: types.hpp:37
-
chemist::DecomposableDensity< electron > decomposable_e_density
Typedef of a decomposable electron density.
Definition: types.hpp:67
-
chemist::basis_set::AtomicBasisSetD atomic_basis_set
Typedef of an Atomic Basis Set.
Definition: types.hpp:75
-
chemist::ChemicalSystem chemical_system
Typedef of the class which describes an entire chemical system.
Definition: types.hpp:55
-
chemist::basis_set::ShellD shell
Typdef of a Shell.
Definition: types.hpp:78
-
chemist::wavefunction::AOs aos
Typedef of the class used to represent an atomic orbital space.
Definition: types.hpp:95
-
chemist::dsl::Multiply< aos, aos > aos_squared
Typedef of the class used to represent a product of atomic orbital spaces.
Definition: types.hpp:98
-
chemist::basis_set::AOBasisSetD ao_basis_set
Typedef of the AO Basis Set.
Definition: types.hpp:72
-
chemist::wavefunction::MOs mos
Typedef of the class used to represent transformed AOs.
Definition: types.hpp:101
-
chemist::basis_set::ContractedGaussianD contracted_gaussian
Typedef of a Contracted Gaussian.
Definition: types.hpp:81
-
chemist::Molecule molecule
Typedef of the class used to describe a set of atom objects.
Definition: types.hpp:52
-
chemist::Nuclei nuclei
Typedef of the class describing a set of nucleus objects.
Definition: types.hpp:46
-
chemist::ManyElectrons many_electrons
Typedef of the class used to describe a set of electrons.
Definition: types.hpp:40
-
chemist::qm_operator::Fock fock
Pull in the Fock operator in case-consistent manner.
Definition: types.hpp:125
-
chemist::wavefunction::CMOs cmos
Definition: types.hpp:105
-
chemist::basis_set::PrimitiveD primitive
Typdef of a Primitive.
Definition: types.hpp:84
-
chemist::qm_operator::Density< OrbitalType, electron > rho_e
The one-electron density operator expressed in the CMO basis set.
Definition: types.hpp:119
-
typename atom::atomic_number_type atomic_number
Typedef of the class which models an atomic number.
Definition: types.hpp:61
-
chemist::qm_operator::Hamiltonian hamiltonian
Pull in the Hamiltonian operator in case-consistent manner.
Definition: types.hpp:122
-
typename atom::name_type atomic_symbol
Typedef of the class which models an atomic symbol.
Definition: types.hpp:58
-
chemist::Density< electron > e_density
Typedef of the electron density.
Definition: types.hpp:64
-
chemist::Atom atom
Typedef of the class which models an atom (nucleus + electrons)
Definition: types.hpp:49
+
chemist::Electron electron
Typedef of the class used to describe an electron.
Definition: types.hpp:40
+
chemist::DecomposableDensity< electron > decomposable_e_density
Typedef of a decomposable electron density.
Definition: types.hpp:70
+
chemist::basis_set::AtomicBasisSetD atomic_basis_set
Typedef of an Atomic Basis Set.
Definition: types.hpp:78
+
chemist::ChemicalSystem chemical_system
Typedef of the class which describes an entire chemical system.
Definition: types.hpp:58
+
chemist::basis_set::ShellD shell
Typdef of a Shell.
Definition: types.hpp:81
+
chemist::wavefunction::AOs aos
Typedef of the class used to represent an atomic orbital space.
Definition: types.hpp:98
+
chemist::dsl::Multiply< aos, aos > aos_squared
Typedef of the class used to represent a product of atomic orbital spaces.
Definition: types.hpp:101
+
chemist::basis_set::AOBasisSetD ao_basis_set
Typedef of the AO Basis Set.
Definition: types.hpp:75
+
chemist::wavefunction::MOs mos
Typedef of the class used to represent transformed AOs.
Definition: types.hpp:104
+
chemist::basis_set::ContractedGaussianD contracted_gaussian
Typedef of a Contracted Gaussian.
Definition: types.hpp:84
+
chemist::Molecule molecule
Typedef of the class used to describe a set of atom objects.
Definition: types.hpp:55
+
chemist::Nuclei nuclei
Typedef of the class describing a set of nucleus objects.
Definition: types.hpp:49
+
chemist::ManyElectrons many_electrons
Typedef of the class used to describe a set of electrons.
Definition: types.hpp:43
+
chemist::qm_operator::Fock fock
Pull in the Fock operator in case-consistent manner.
Definition: types.hpp:128
+
chemist::wavefunction::CMOs cmos
Definition: types.hpp:108
+
chemist::basis_set::PrimitiveD primitive
Typdef of a Primitive.
Definition: types.hpp:87
+
chemist::qm_operator::Density< OrbitalType, electron > rho_e
The one-electron density operator expressed in the CMO basis set.
Definition: types.hpp:122
+
typename atom::atomic_number_type atomic_number
Typedef of the class which models an atomic number.
Definition: types.hpp:64
+
chemist::qm_operator::Hamiltonian hamiltonian
Pull in the Hamiltonian operator in case-consistent manner.
Definition: types.hpp:125
+
typename atom::name_type atomic_symbol
Typedef of the class which models an atomic symbol.
Definition: types.hpp:61
+
chemist::Density< electron > e_density
Typedef of the electron density.
Definition: types.hpp:67
+
chemist::Atom atom
Typedef of the class which models an atom (nucleus + electrons)
Definition: types.hpp:52