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pyscf
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gpu4pyscf
A plugin to use Nvidia GPU in PySCF package
GNU General Public License v3.0
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smd grad hess
#86
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wxj6000
closed
7 months ago
wxj6000
commented
7 months ago
static class for PCM gradient and hessian, following pyscf 2.4
add smd gradient and hessian
reorg int3c2e_jk_ip1 kernel
add benchmark for smd