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Bug fix in long range integral, add tests
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| # Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. | ||
| # | ||
| # This program 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. | ||
| # | ||
| # This program 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 this program. If not, see <http://www.gnu.org/licenses/>. | ||
|
|
||
| import unittest | ||
| import numpy as np | ||
| import pyscf | ||
| from pyscf import lib | ||
| from gpu4pyscf.gto.moleintor import intor | ||
|
|
||
| def setUpModule(): | ||
| global mol_sph, mol_cart, grid_points, integral_threshold, density_contraction_threshold | ||
| atom = ''' | ||
| O 0.0000 0.7375 -0.0528 | ||
| O 0.0000 -0.7375 -0.0528 | ||
| H 0.8190 0.8170 0.4220 | ||
| H -0.8190 -0.8170 0.4220 | ||
| ''' | ||
| bas='def2-qzvpp' | ||
|
|
||
| mol_sph = pyscf.M(atom=atom, basis=bas, max_memory=32000) | ||
| mol_sph.output = '/dev/null' | ||
| mol_sph.verbose = 0 | ||
| mol_sph.build() | ||
|
|
||
| mol_cart = pyscf.M(atom=atom, basis=bas, max_memory=32000, cart=True) | ||
| mol_cart.output = '/dev/null' | ||
| mol_cart.verbose = 0 | ||
| mol_cart.build() | ||
|
|
||
| xs = np.arange(-2.01, 2.0, 0.5) | ||
| ys = np.arange(-2.02, 2.0, 0.5) | ||
| zs = np.arange(-2.03, 2.0, 0.5) | ||
| grid_points = lib.cartesian_prod([xs, ys, zs]) | ||
|
|
||
| # All of the following thresholds bound the max value of the corresponding matrix / tensor. | ||
| integral_threshold = 1e-12 | ||
| density_contraction_threshold = 1e-10 | ||
|
|
||
| def tearDownModule(): | ||
| global mol_sph, mol_cart, grid_points | ||
| mol_sph.stdout.close() | ||
| mol_cart.stdout.close() | ||
| del mol_sph, mol_cart, grid_points | ||
|
|
||
| class KnownValues(unittest.TestCase): | ||
| ''' | ||
| known values are obtained by Q-Chem | ||
| ''' | ||
| def test_int1e_grids_full_tensor_cart(self): | ||
| ref_int1e = mol_cart.intor('int1e_grids', grids=grid_points) | ||
| test_int1e = intor(mol_cart, 'int1e_grids', grid_points) | ||
| assert np.abs(ref_int1e - test_int1e).max() < integral_threshold | ||
|
|
||
| def test_int1e_grids_full_tensor_sph(self): | ||
| ref_int1e = mol_sph.intor('int1e_grids', grids=grid_points) | ||
| test_int1e = intor(mol_sph, 'int1e_grids', grid_points) | ||
| assert np.abs(ref_int1e - test_int1e).max() < integral_threshold | ||
|
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||
| def test_int1e_grids_density_contracted_cart_symmetric(self): | ||
| np.random.seed(12345) | ||
| dm = np.random.uniform(-2.0, 2.0, (mol_cart.nao, mol_cart.nao)) | ||
| dm = 0.5 * (dm + dm.T) | ||
| ref_int1e_dot_D = np.einsum('pij,ij->p', mol_cart.intor('int1e_grids', grids=grid_points), dm) | ||
| test_int1e_dot_D = intor(mol_cart, 'int1e_grids', grid_points, dm = dm) | ||
| assert np.abs(ref_int1e_dot_D - test_int1e_dot_D).max() < density_contraction_threshold | ||
|
|
||
| def test_int1e_grids_density_contracted_sph_symmetric(self): | ||
| np.random.seed(12346) | ||
| dm = np.random.uniform(-2.0, 2.0, (mol_sph.nao, mol_sph.nao)) | ||
| dm = 0.5 * (dm + dm.T) | ||
| ref_int1e_dot_D = np.einsum('pij,ij->p', mol_sph.intor('int1e_grids', grids=grid_points), dm) | ||
| test_int1e_dot_D = intor(mol_sph, 'int1e_grids', grid_points, dm = dm) | ||
| assert np.abs(ref_int1e_dot_D - test_int1e_dot_D).max() < density_contraction_threshold | ||
|
|
||
| def test_int1e_grids_density_contracted_cart_asymmetric(self): | ||
| np.random.seed(12347) | ||
| dm = np.random.uniform(-2.0, 2.0, (mol_cart.nao, mol_cart.nao)) | ||
| ref_int1e_dot_D = np.einsum('pij,ij->p', mol_cart.intor('int1e_grids', grids=grid_points), dm) | ||
| test_int1e_dot_D = intor(mol_cart, 'int1e_grids', grid_points, dm = dm) | ||
| assert np.abs(ref_int1e_dot_D - test_int1e_dot_D).max() < density_contraction_threshold | ||
|
|
||
| def test_int1e_grids_density_contracted_sph_asymmetric(self): | ||
| np.random.seed(12348) | ||
| dm = np.random.uniform(-2.0, 2.0, (mol_sph.nao, mol_sph.nao)) | ||
| ref_int1e_dot_D = np.einsum('pij,ij->p', mol_sph.intor('int1e_grids', grids=grid_points), dm) | ||
| test_int1e_dot_D = intor(mol_sph, 'int1e_grids', grid_points, dm = dm) | ||
| assert np.abs(ref_int1e_dot_D - test_int1e_dot_D).max() < density_contraction_threshold | ||
|
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||
| def test_int1e_grids_full_tensor_omega(self): | ||
| omega = 0.8 | ||
| mol_sph_omega = mol_sph.copy() | ||
| mol_sph_omega.set_range_coulomb(omega) | ||
| ref_int1e = mol_sph_omega.intor('int1e_grids', grids=grid_points) | ||
| test_int1e = intor(mol_sph, 'int1e_grids', grid_points, omega = omega) | ||
| assert np.abs(ref_int1e - test_int1e).max() < integral_threshold | ||
|
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||
| def test_int1e_grids_density_contracted_omega(self): | ||
| omega = 1.2 | ||
| mol_sph_omega = mol_sph.copy() | ||
| mol_sph_omega.set_range_coulomb(omega) | ||
|
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||
| np.random.seed(12349) | ||
| dm = np.random.uniform(-2.0, 2.0, (mol_sph.nao, mol_sph.nao)) | ||
|
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| ref_int1e_dot_D = np.einsum('pij,ij->p', mol_sph_omega.intor('int1e_grids', grids=grid_points), dm) | ||
| test_int1e_dot_D = intor(mol_sph, 'int1e_grids', grid_points, dm = dm, omega = omega) | ||
| assert np.abs(ref_int1e_dot_D - test_int1e_dot_D).max() < integral_threshold | ||
|
|
||
| if __name__ == "__main__": | ||
| print("Full Tests for One Electron Coulomb Integrals") | ||
| unittest.main() |
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