This repository has been archived by the owner on Mar 22, 2023. It is now read-only.
-
Notifications
You must be signed in to change notification settings - Fork 0
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
- Loading branch information
Showing
14 changed files
with
217 additions
and
32 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
|
|
@@ -53,3 +53,4 @@ function(setup_example_target TARGET) | |
| endfunction() | ||
|
|
||
| add_subdirectory(laplace) | ||
| add_subdirectory(rhf) | ||
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,23 @@ | ||
| ## --------------------------------------------------------------------- | ||
| ## | ||
| ## Copyright (C) 2017 by the gint authors | ||
| ## | ||
| ## This file is part of gint. | ||
| ## | ||
| ## gint is free software: you can redistribute it and/or modify | ||
| ## it under the terms of the GNU General Public License as published | ||
| ## by the Free Software Foundation, either version 3 of the License, or | ||
| ## (at your option) any later version. | ||
| ## | ||
| ## gint is distributed in the hope that it will be useful, | ||
| ## but WITHOUT ANY WARRANTY; without even the implied warranty of | ||
| ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the | ||
| ## GNU General Public License for more details. | ||
| ## | ||
| ## You should have received a copy of the GNU General Public License | ||
| ## along with gint. If not, see <http://www.gnu.org/licenses/>. | ||
| ## | ||
| ## --------------------------------------------------------------------- | ||
|
|
||
| add_executable(rhf main.cc) | ||
| setup_example_target(rhf) |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,114 @@ | ||
| // | ||
| // Copyright (C) 2017 by the gint authors | ||
| // | ||
| // This file is part of gint. | ||
| // | ||
| // gint is free software: you can redistribute it and/or modify | ||
| // it under the terms of the GNU General Public License as published | ||
| // by the Free Software Foundation, either version 3 of the License, or | ||
| // (at your option) any later version. | ||
| // | ||
| // gint is distributed in the hope that it will be useful, | ||
| // but WITHOUT ANY WARRANTY; without even the implied warranty of | ||
| // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the | ||
| // GNU General Public License for more details. | ||
| // | ||
| // You should have received a copy of the GNU General Public License | ||
| // along with gint. If not, see <http://www.gnu.org/licenses/>. | ||
| // | ||
|
|
||
| #include <gint/IntegralLookup.hh> | ||
| #include <gint/IntegralUpdateKeys.hh> | ||
| #include <gint/Structure.hh> | ||
| #include <krims/GenMap.hh> | ||
| #include <lazyten/SmallVector.hh> | ||
| #include <lazyten/eigensystem.hh> | ||
|
|
||
| namespace rhf { | ||
| void restricted_hartree_fock(const krims::GenMap& intparams, const size_t n_alpha, | ||
| const size_t n_orbs = 4, const size_t max_iter = 100) { | ||
| using gint::IntegralTypeKeys; | ||
| using gint::IntegralUpdateKeys; | ||
| using namespace lazyten; | ||
|
|
||
| // Get the integrals for the appropriate integral parameters | ||
| auto integrals = gint::IntegralLookup<SmallMatrix<double>>(intparams); | ||
| auto S_bb = integrals.lookup_integral(IntegralTypeKeys::overlap); | ||
| auto T_bb = integrals.lookup_integral(IntegralTypeKeys::kinetic); | ||
| auto V_bb = integrals.lookup_integral(IntegralTypeKeys::nuclear_attraction); | ||
| auto J_bb = integrals.lookup_integral(IntegralTypeKeys::coulomb); | ||
| auto K_bb = integrals.lookup_integral(IntegralTypeKeys::exchange); | ||
|
|
||
| // Get an hcore guess | ||
| const auto hcore_bb = T_bb + V_bb; | ||
| const auto eigensolution = eigensystem_hermitian(hcore_bb, S_bb, n_orbs); | ||
|
|
||
| // Current occupied coefficients in convenient data structure | ||
| const auto cocc = eigensolution.evectors().subview({0, n_alpha}); | ||
|
|
||
| // Initialise two-electron terms with guess coefficients | ||
| J_bb.update({{IntegralUpdateKeys::coefficients_occupied, cocc}}); | ||
| K_bb.update({{IntegralUpdateKeys::coefficients_occupied, cocc}}); | ||
|
|
||
| double oldene = 0; | ||
| std::cout << "Iter etot echange" << std::endl; | ||
| for (size_t i = 0; i < max_iter; ++i) { | ||
| // Obtain new eigenpairs ... | ||
| const auto F_bb = hcore_bb + (2 * J_bb - K_bb); | ||
| const auto eigensolution = eigensystem_hermitian(F_bb, S_bb, n_orbs); | ||
|
|
||
| // ... and new occupied coefficients | ||
| const auto cocc = eigensolution.evectors().subview({0, n_alpha}); | ||
|
|
||
| // Compute HF energies | ||
| // For example coulomb energy is tr(C^T J C) | ||
| double ene_one_elec = trace(outer_prod_sum(cocc, hcore_bb * cocc)); | ||
| double ene_coulomb = 2 * trace(outer_prod_sum(cocc, J_bb * cocc)); | ||
| double ene_exchge = -trace(outer_prod_sum(cocc, K_bb * cocc)); | ||
| double energy = 2 * (ene_one_elec + .5 * ene_coulomb + .5 * ene_exchge); | ||
|
|
||
| // Display current iteration | ||
| double energy_change = energy - oldene; | ||
| std::cout << i << " " << energy << " " << energy_change << std::endl; | ||
| oldene = energy; | ||
|
|
||
| // Check for convergence | ||
| if (fabs(energy_change) < 1e-6) break; | ||
|
|
||
| // Update the two-electron integrals, before coefficients | ||
| // go out of scope | ||
| J_bb.update({{IntegralUpdateKeys::coefficients_occupied, cocc}}); | ||
| K_bb.update({{IntegralUpdateKeys::coefficients_occupied, cocc}}); | ||
| } | ||
|
|
||
| std::cout << "Doubly occupied orbitals: " << std::endl; | ||
| for (size_t i = 0; i < n_alpha; ++i) { | ||
| std::cout << " " << eigensolution.evalues()[i] << std::endl; | ||
| } | ||
| } | ||
| } // namespace rhf | ||
|
|
||
| int main() { | ||
| gint::Structure be{ | ||
| {"Be", {{0., 0., 0.}}}, | ||
| }; | ||
| const size_t n_alpha = 2; | ||
|
|
||
| krims::GenMap params_gauss{ | ||
| {"basis_type", "gaussian/libint"}, | ||
| {"basis_set_name", "pc-2"}, | ||
| {"structure", be}, | ||
| }; | ||
|
|
||
| krims::GenMap params_sturm{ | ||
| {"basis_type", "sturmian/atomic/cs_dummy"}, | ||
| {"k_exponent", 1.988}, | ||
| {"n_max", 5}, | ||
| {"l_max", 1}, | ||
| {"m_max", 1}, | ||
| {"structure", be}, | ||
| }; | ||
|
|
||
| rhf::restricted_hartree_fock(params_gauss, n_alpha); | ||
| return 0; | ||
| } |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,3 +1,10 @@ | ||
| [flake8] | ||
| ignore = E241,E266 | ||
| max-line-length = 90 | ||
|
|
||
| [bumpversion] | ||
| current_version = 0.0.0 | ||
| commit = True | ||
| tag = True | ||
|
|
||
| [bumpversion:file:CMakeLists.txt] |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Oops, something went wrong.