mmml pyscf-mp2¶
GPU MP2.
Usage¶
mmml pyscf-mp2 --help
Options¶
usage: mmml pyscf-mp2 [-h] --mol MOL [--output OUTPUT] [--basis BASIS]
[--spin SPIN] [--charge CHARGE] [--energy] [--gradient]
[--gradient-fd] [--fd-step ANG] [--log_file LOG_FILE]
GPU-accelerated MP2 calculations
Scientific model:
--basis BASIS Basis set
--spin SPIN
--charge CHARGE
--energy Compute MP2 energy
Output & artifacts:
--output OUTPUT Output base path (.npz and .h5)
--log_file LOG_FILE
Diagnostics & safety:
-h, --help show this help message and exit
Other options:
--mol MOL Molecule (xyz string or file)
--gradient Compute MP2 gradient
--gradient-fd Use central finite differences for MP2 gradient (Issue
#13)
--fd-step ANG Finite-difference step in Angstrom (default: 1e-3)