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* efficient PCM model * flake8 * pcm_d_s.cu -> pcm.cu * improve pcm cuda code * uncomment pcm * uncomment pcm * fixed bug in pcm model
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| # gpu4pyscf is a plugin to use Nvidia GPU in PySCF package | ||
| # | ||
| # Copyright (C) 2022 Qiming Sun | ||
| # | ||
| # 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/>. | ||
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| #set(CMAKE_CUDA_FLAGS "${CMAKE_CUDA_FLAGS} -arch=sm_80") | ||
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| add_library(solvent SHARED | ||
| pcm.cu | ||
| ) | ||
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| set_target_properties(solvent PROPERTIES LIBRARY_OUTPUT_DIRECTORY ${PROJECT_SOURCE_DIR}) | ||
| set_target_properties(solvent PROPERTIES CUDA_ARCHITECTURES "${CMAKE_CUDA_ARCHITECTURES}") |
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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/>. | ||
| */ | ||
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| #include <cuda_runtime.h> | ||
| #include <stdio.h> | ||
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| #define THREADS 32 | ||
| #define SQRT2_PI 0.7978845608028654 | ||
| #define SQRT_PI 1.7724538509055159 | ||
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| // D and S matrix in J. Chem. Phys. 133, 244111 (2010) | ||
| __global__ | ||
| static void _pcm_d_s(double *matrix_d, double *matrix_s, | ||
| const double *coords, const double *norm_vec, const double *r_vdw, | ||
| const double *charge_exp, const double *switch_fun, | ||
| int n) | ||
| { | ||
| int i = blockIdx.x * blockDim.x + threadIdx.x; | ||
| int j = blockIdx.y * blockDim.y + threadIdx.y; | ||
| if (i >= n || j >= n){ | ||
| return; | ||
| } | ||
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| // calculate xi | ||
| double ei = charge_exp[i]; | ||
| double ej = charge_exp[j]; | ||
| double xi_ij = ei * ej / sqrt(ei*ei + ej*ej); | ||
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| // calculate r | ||
| double xi = coords[3*i]; | ||
| double yi = coords[3*i+1]; | ||
| double zi = coords[3*i+2]; | ||
| double xj = coords[3*j]; | ||
| double yj = coords[3*j+1]; | ||
| double zj = coords[3*j+2]; | ||
| double dx = xi - xj; | ||
| double dy = yi - yj; | ||
| double dz = zi - zj; | ||
| double rij = norm3d(dx, dy, dz); | ||
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| double xi_r_ij = xi_ij * rij; | ||
| if (i == j) rij = 1.0; | ||
| double s = erf(xi_r_ij) / rij; | ||
| if (i == j) s = charge_exp[i] * SQRT2_PI / switch_fun[i]; | ||
| matrix_s[i*n+j] = s; | ||
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| if (matrix_d != NULL){ | ||
| double nxj = norm_vec[3*j]; | ||
| double nyj = norm_vec[3*j+1]; | ||
| double nzj = norm_vec[3*j+2]; | ||
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| double nrij = 0.0; | ||
| nrij += (xi - xj) * nxj; | ||
| nrij += (yi - yj) * nyj; | ||
| nrij += (zi - zj) * nzj; | ||
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| double rij2 = rij*rij; | ||
| double rij3 = rij2*rij; | ||
| double xi_r2_ij = xi_r_ij * xi_r_ij; | ||
| double d = s * nrij / rij2 - 2.0*xi_r_ij/SQRT_PI*exp(-xi_r2_ij)*nrij/rij3; | ||
| if (i == j) d = -charge_exp[i] * SQRT2_PI / (2.0*r_vdw[i]); | ||
| matrix_d[i*n+j] = d; | ||
| } | ||
| } | ||
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| __global__ | ||
| static void _pcm_dD_dS(double *matrix_dd, double *matrix_ds, | ||
| const double *coords, const double *norm_vec, const double *r_vdw, | ||
| const double *charge_exp, const double *switch_fun, | ||
| int n) | ||
| { | ||
| int i = blockIdx.x * blockDim.x + threadIdx.x; | ||
| int j = blockIdx.y * blockDim.y + threadIdx.y; | ||
| if (i >= n || j >= n){ | ||
| return; | ||
| } | ||
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| // calculate xi | ||
| double ei = charge_exp[i]; | ||
| double ej = charge_exp[j]; | ||
| double xi_ij = ei * ej / sqrt(ei*ei + ej*ej); | ||
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| // calculate r | ||
| double dx = coords[3*i] - coords[3*j]; | ||
| double dy = coords[3*i+1] - coords[3*j+1]; | ||
| double dz = coords[3*i+2] - coords[3*j+2]; | ||
| double rij = norm3d(dx, dy, dz); | ||
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| double xi_r_ij = xi_ij * rij; | ||
| double xi_r2_ij = xi_r_ij * xi_r_ij; | ||
| if (i == j) rij = 1.0; | ||
| double rij2 = rij*rij; | ||
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| double dS_dr = -(erf(xi_r_ij) - 2.0*xi_r_ij/ SQRT_PI * exp(-xi_r2_ij)) / rij2; | ||
| if (i == j) dS_dr = 0.0; | ||
| double dx_rij = dx / rij; | ||
| double dy_rij = dy / rij; | ||
| double dz_rij = dz / rij; | ||
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| matrix_ds[3*(i*n+j)] = dS_dr * dx_rij; | ||
| matrix_ds[3*(i*n+j)+1] = dS_dr * dy_rij; | ||
| matrix_ds[3*(i*n+j)+2] = dS_dr * dz_rij; | ||
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| if (matrix_dd != NULL){ | ||
| double nxj = norm_vec[3*j]; | ||
| double nyj = norm_vec[3*j+1]; | ||
| double nzj = norm_vec[3*j+2]; | ||
| double nj_rij = dx*nxj + dy*nyj + dz*nzj; | ||
| double rij3 = rij2*rij; | ||
| double dD_dri = 4.0*xi_r2_ij*xi_ij / SQRT_PI*exp(-xi_r2_ij)*nj_rij/rij3; | ||
| if (i == j) dD_dri = 0.0; | ||
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| matrix_dd[3*(i*n+j)] = dD_dri*dx_rij + dS_dr*(-nxj/rij + 3.0*nj_rij/rij2*dx_rij); | ||
| matrix_dd[3*(i*n+j)+1] = dD_dri*dy_rij + dS_dr*(-nyj/rij + 3.0*nj_rij/rij2*dy_rij); | ||
| matrix_dd[3*(i*n+j)+2] = dD_dri*dz_rij + dS_dr*(-nzj/rij + 3.0*nj_rij/rij2*dz_rij); | ||
| } | ||
| } | ||
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| extern "C" { | ||
| int pcm_d_s(cudaStream_t stream, double *matrix_d, double *matrix_s, | ||
| const double *coords, const double *norm_vec, const double *r_vdw, | ||
| const double *charge_exp, const double *switch_fun, | ||
| int n) | ||
| { | ||
| int ntilex = (n + THREADS - 1) / THREADS; | ||
| int ntiley = (n + THREADS - 1) / THREADS; | ||
| dim3 threads(THREADS, THREADS); | ||
| dim3 blocks(ntilex, ntiley); | ||
| _pcm_d_s<<<blocks, threads, 0, stream>>>(matrix_d, matrix_s, coords, norm_vec, r_vdw, charge_exp, switch_fun, n); | ||
| cudaError_t err = cudaGetLastError(); | ||
| if (err != cudaSuccess) { | ||
| return 1; | ||
| } | ||
| return 0; | ||
| } | ||
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| int pcm_dd_ds(cudaStream_t stream, double *matrix_dD, double *matrix_dS, | ||
| const double *coords, const double *norm_vec, const double *r_vdw, | ||
| const double *charge_exp, const double *switch_fun, | ||
| int n) | ||
| { | ||
| int ntilex = (n + THREADS - 1) / THREADS; | ||
| int ntiley = (n + THREADS - 1) / THREADS; | ||
| dim3 threads(THREADS, THREADS); | ||
| dim3 blocks(ntilex, ntiley); | ||
| _pcm_dD_dS<<<blocks, threads, 0, stream>>>(matrix_dD, matrix_dS, coords, norm_vec, r_vdw, charge_exp, switch_fun, n); | ||
| cudaError_t err = cudaGetLastError(); | ||
| if (err != cudaSuccess) { | ||
| return 1; | ||
| } | ||
| return 0; | ||
| } | ||
| } |
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