Semi-automatic collocation code generation on device #120
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wavefunction91
requested changes
Apr 9, 2024
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Add the files generated by these new scripts (for LMAX = 4) to this PR - there's some spacing oddities that are artifacts of pyexpander - they're fine, but it would be nice to have an accounting of when strange things like this get introdced. Other than that. LGTM - nice QoL improvement.
You're also more than welcome to bump LMAX in a separate PR - the only thing is that if you want to do that, you'd need to add some tests to make sure we get coverage. Not a huge deal for right now
| if( pure ) { | ||
| switch(l) { | ||
| case 0: return util::cuda_kernel_max_threads_per_block( collocation_device_shell_to_task_kernel_cartesian_hessian_0 );\ | ||
| $for( L in range(1, L_max) ) |
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Suggested change
| $for( L in range(1, L_max) ) | |
| $for( L in range(1, L_max + 1) ) |
| } | ||
| } else { | ||
| switch(l) {\ | ||
| $for( L in range(L_max) ) |
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Suggested change
| $for( L in range(L_max) ) | |
| $for( L in range(L_max + 1) ) |
wavefunction91
approved these changes
Apr 10, 2024
wavefunction91
approved these changes
Apr 10, 2024
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Adds an additional pyexpander script to complete collocation code generation up to arbitrary angular momentum.