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bugfix: error in int2c2e (pyscf#212)
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,143 @@ | ||
| # Copyright 2024 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 ctypes | ||
| import cupy | ||
| import numpy as np | ||
| from gpu4pyscf.scf.hf import _make_s_index_offsets | ||
| from gpu4pyscf.lib.cupy_helper import load_library, take_last2d | ||
| from gpu4pyscf.df.int3c2e import VHFOpt, make_fake_mol | ||
|
|
||
| libgint = load_library('libgint') | ||
|
|
||
| def get_int2c2e_sorted(mol, intopt=None, direct_scf_tol=1e-13, aosym=None, omega=None, stream=None): | ||
| ''' | ||
| Generated int2c2e consistent with pyscf | ||
| ''' | ||
| if omega is None: omega = 0.0 | ||
| if stream is None: stream = cupy.cuda.get_current_stream() | ||
| if intopt is None: | ||
| # Reuse int3c2e | ||
| intopt = VHFOpt(mol, mol, 'int2e') | ||
| intopt.build(direct_scf_tol, diag_block_with_triu=True, aosym=True) | ||
| nao = mol.nao | ||
| rows, cols = np.tril_indices(nao) | ||
|
|
||
| nao_cart = intopt.mol.nao | ||
| norb_cart = nao_cart + 1 | ||
|
|
||
| int2c = cupy.zeros([nao_cart, nao_cart], order='F') | ||
| ao_offsets = np.array([nao_cart+1, nao_cart, nao_cart+1, nao_cart], dtype=np.int32) | ||
| strides = np.array([1, nao_cart, nao_cart, nao_cart*nao_cart], dtype=np.int32) | ||
| log_cutoff = np.log(direct_scf_tol) | ||
| for k_id, log_q_k in enumerate(intopt.aux_log_qs): | ||
| #bins_locs_k = _make_s_index_offsets(log_q_k, nbins) | ||
| bins_locs_k = np.array([0, len(log_q_k)], dtype=np.int32) | ||
| bins_floor_k = np.array([100], dtype=np.double) | ||
| cp_k_id = k_id + len(intopt.log_qs) | ||
| for l_id, log_q_l in enumerate(intopt.aux_log_qs): | ||
| if k_id > l_id: continue | ||
| #bins_locs_l = _make_s_index_offsets(log_q_l, nbins) | ||
| bins_locs_l = np.array([0, len(log_q_l)], dtype=np.int32) | ||
| bins_floor_l = np.array([100], dtype=np.double) | ||
| cp_l_id = l_id + len(intopt.log_qs) | ||
| nbins_locs_k = len(bins_locs_k) - 1 | ||
| nbins_locs_l = len(bins_locs_l) - 1 | ||
| err = libgint.GINTfill_int2e( | ||
| ctypes.cast(stream.ptr, ctypes.c_void_p), | ||
| intopt.bpcache, | ||
| ctypes.cast(int2c.data.ptr, ctypes.c_void_p), | ||
| ctypes.c_int(norb_cart), | ||
| strides.ctypes.data_as(ctypes.c_void_p), | ||
| ao_offsets.ctypes.data_as(ctypes.c_void_p), | ||
| bins_locs_k.ctypes.data_as(ctypes.c_void_p), | ||
| bins_locs_l.ctypes.data_as(ctypes.c_void_p), | ||
| bins_floor_k.ctypes.data_as(ctypes.c_void_p), | ||
| bins_floor_l.ctypes.data_as(ctypes.c_void_p), | ||
| ctypes.c_int(nbins_locs_k), | ||
| ctypes.c_int(nbins_locs_l), | ||
| ctypes.c_int(cp_k_id), | ||
| ctypes.c_int(cp_l_id), | ||
| ctypes.c_double(log_cutoff), | ||
| ctypes.c_double(omega)) | ||
|
|
||
| if err != 0: | ||
| raise RuntimeError("int2c2e failed\n") | ||
|
|
||
| int2c[rows, cols] = int2c[cols, rows] | ||
| if not mol.cart: | ||
| coeff = intopt.cart2sph | ||
| int2c = coeff.T @ int2c @ coeff | ||
|
|
||
| return int2c | ||
|
|
||
| def get_int2c2e_ip_sorted(mol, auxmol, intopt=None, direct_scf_tol=1e-13, intor=None, aosym=None, stream=None): | ||
| ''' | ||
| TODO: WIP | ||
| ''' | ||
| if stream is None: stream = cupy.cuda.get_current_stream() | ||
| if intopt is None: | ||
| intopt = VHFOpt(mol, auxmol, 'int2e') | ||
| intopt.build(direct_scf_tol, diag_block_with_triu=True, aosym=False) | ||
|
|
||
| nbins = 1 | ||
|
|
||
| nao_cart = intopt.mol.nao | ||
| naux_cart = intopt.auxmol.nao | ||
| norb_cart = nao_cart + naux_cart + 1 | ||
| rows, cols = np.tril_indices(naux_cart) | ||
|
|
||
| int2c = cupy.zeros([naux_cart, naux_cart], order='F') | ||
| ao_offsets = np.array([nao_cart+1, nao_cart, nao_cart+1, nao_cart], dtype=np.int32) | ||
| strides = np.array([1, naux_cart, naux_cart, naux_cart*naux_cart], dtype=np.int32) | ||
| for k_id, log_q_k in enumerate(intopt.aux_log_qs): | ||
| bins_locs_k = _make_s_index_offsets(log_q_k, nbins) | ||
| cp_k_id = k_id + len(intopt.log_qs) | ||
| for l_id, log_q_l in enumerate(intopt.aux_log_qs): | ||
| if k_id > l_id: continue | ||
| bins_locs_l = _make_s_index_offsets(log_q_l, nbins) | ||
| cp_l_id = l_id + len(intopt.log_qs) | ||
| err = libgint.GINTfill_int2e( | ||
| ctypes.cast(stream.ptr, ctypes.c_void_p), | ||
| intopt.bpcache, | ||
| ctypes.cast(int2c.data.ptr, ctypes.c_void_p), | ||
| ctypes.c_int(norb_cart), | ||
| strides.ctypes.data_as(ctypes.c_void_p), | ||
| ao_offsets.ctypes.data_as(ctypes.c_void_p), | ||
| bins_locs_k.ctypes.data_as(ctypes.c_void_p), | ||
| bins_locs_l.ctypes.data_as(ctypes.c_void_p), | ||
| ctypes.c_int(nbins), | ||
| ctypes.c_int(cp_k_id), | ||
| ctypes.c_int(cp_l_id)) | ||
|
|
||
| if err != 0: | ||
| raise RuntimeError("int2c2e failed\n") | ||
|
|
||
| int2c[rows, cols] = int2c[cols, rows] | ||
| if not auxmol.cart: | ||
| coeff = intopt.aux_cart2sph | ||
| int2c = coeff.T @ int2c @ coeff | ||
|
|
||
| return int2c | ||
|
|
||
| def get_int2c2e(mol, direct_scf_tol=1e-13): | ||
| ''' | ||
| Generate int2c2e on GPU | ||
| ''' | ||
| intopt = VHFOpt(mol, mol, 'int2e') | ||
| intopt.build(direct_scf_tol, diag_block_with_triu=True, aosym=True) | ||
| int2c = get_int2c2e_sorted(mol, intopt=intopt) | ||
| int2c = take_last2d(int2c, intopt.rev_ao_idx) | ||
| return int2c |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,76 @@ | ||
| # 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 pyscf | ||
| from pyscf import lib, df | ||
| from pyscf.scf import _vhf | ||
| from pyscf.gto.moleintor import getints, make_cintopt | ||
| from pyscf.df.grad.rhf import _int3c_wrapper | ||
| import numpy as np | ||
| import cupy | ||
| import unittest | ||
|
|
||
| from gpu4pyscf.scf import int2c2e | ||
| from gpu4pyscf.lib.cupy_helper import load_library | ||
| libgint = load_library('libgint') | ||
|
|
||
| ''' | ||
| compare int2c2e by pyscf and gpu4pyscf | ||
| ''' | ||
|
|
||
| def setUpModule(): | ||
| global mol_cart, mol_sph | ||
| mol_cart = pyscf.M(atom=''' | ||
| H -0.7570000000 -0.0000000000 -0.4696000000 | ||
| H 0.7570000000 0.0000000000 -0.4696000000 | ||
| ''', | ||
| basis= 'ccpvdz', | ||
| verbose=1, | ||
| output = '/dev/null') | ||
| mol_cart.build() | ||
|
|
||
| mol_sph = pyscf.M(atom=''' | ||
| H -0.7570000000 -0.0000000000 -0.4696000000 | ||
| H 0.7570000000 0.0000000000 -0.4696000000 | ||
| ''', | ||
| basis= 'ccpvdz', | ||
| verbose=1, | ||
| output = '/dev/null') | ||
| mol_sph.build() | ||
|
|
||
| omega = 0.2 | ||
|
|
||
| def tearDownModule(): | ||
| global mol_sph, mol_cart | ||
| mol_sph.stdout.close() | ||
| mol_cart.stdout.close() | ||
| del mol_sph, mol_cart | ||
|
|
||
| class KnownValues(unittest.TestCase): | ||
| def test_int2c2e_sph(self): | ||
| nao = mol_sph.nao | ||
| eri = mol_sph.intor('int2c2e_sph').reshape((nao,)*2) | ||
| int2c = int2c2e.get_int2c2e(mol_sph) | ||
| assert np.linalg.norm(eri - int2c.get()) < 1e-10 | ||
|
|
||
| def test_int2c2e_cart(self): | ||
| nao = mol_cart.nao | ||
| eri = mol_cart.intor('int2c2e_cart').reshape((nao,)*2) | ||
| int2c = int2c2e.get_int2c2e(mol_cart) | ||
| assert np.linalg.norm(eri - int2c.get()) < 1e-10 | ||
|
|
||
| if __name__ == "__main__": | ||
| print("Full Tests for int2c") | ||
| unittest.main() |