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GPU kernels for PBC overlap integrals #456

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Merged
merged 7 commits into from
Jul 24, 2025
Merged

GPU kernels for PBC overlap integrals #456

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5fa276d
Add overlap integral kernel
Jul 12, 2025
9b0c970
Add ipovlp and ipkin kernels
Jul 13, 2025
2e7f558
cleanup int1e
Jul 13, 2025
f7c9e35
Replace ovlp and kin integrals in pbc.scf and pbc.grad
Jul 13, 2025
1e7f83e
Fix pbc int1e interface
Jul 17, 2025
e46116f
Fix lattice sum range and other bugs
Jul 18, 2025
5bb3e71
Fix np and cp compatibility
Jul 21, 2025
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1 change: 1 addition & 0 deletions gpu4pyscf/lib/pbc/CMakeLists.txt
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Expand Up @@ -3,6 +3,7 @@ set(CMAKE_CUDA_FLAGS "${CMAKE_CUDA_FLAGS} --ptxas-options=-v")# -maxrregcount=12
add_library(pbc SHARED
pbc_driver.cu ft_ao.cu unrolled_ft_ao.cu ft_ao_bdiv.cu
fill_int3c2e.cu unrolled_int3c2e.cu fill_int2c2e.cu
overlap.cu
estimator.cu
rys_roots_dat.cu
nr_eval_gto.cu
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2 changes: 1 addition & 1 deletion gpu4pyscf/lib/pbc/fill_int2c2e.cu
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Expand Up @@ -57,7 +57,7 @@ void pbc_int2c2e_kernel(double *out, PBCIntEnvVars envs, PBCInt2c2eBounds bounds
double *env = envs.env;
double *img_coords = envs.img_coords;

int gout_stride = bounds.gout_stride_lookup[lj*L_AUX1+li];
int gout_stride = bounds.gout_stride_lookup[li*L_AUX1+lj];
int nsp_per_block = THREADS / gout_stride;
int sp_id = thread_id % nsp_per_block;
int gout_id = thread_id / nsp_per_block;
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