gpu4pyscf
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pyscf
A plugin to use Nvidia GPU in PySCF package
TDDFT-ris method, supports TDA/TDDFT, pure/hybrid/range-separated-hybrid XC Adde'd license header to each file. Use PySCF/GPU4PySCF logging system instead of printing. Added unittest Add an simple example for showcasing TDDFT-ris
* The value of density matrix are considered in J-engine integral screening * Consider the permutation symmetry in MD j engine * Improved register utilization * Performance of MD J...
A experimental tool for state-specific TDDFT excitation calculations, using external iteration.
How can I extend the example for geometry optimization h2o_geomopt.py to save cube files? I tried to append to the bottom of the example, adding this line cubegen.orbital(mol, 'file.cub', mf.mo_coeff[:2])...
I would like to use scanner (start from last result) in QMMM-PBC simulation. However, directly applying itrf.add_mm_charges to the instance created by pyscf.M will results in an error. If I...
The test code: ``` from pyscf import gto, df import numpy as np from pyscf import gto from gpu4pyscf.scf.int2c2e import get_int2c2e_ip_sorted if __name__ == '__main__': mol = gto.M( atom =...
