berkeleygw

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Excited state forces code. Calculate forces after excitation by combining results from GW/BSE and DFPT calculations

Convert SIESTA PAO wavefunctions to BerkeleyGW plane-wave coefficients and WFN HDF5

dft siesta berkeleygw

Use of a GNN to predict GW corrections

python deep-learning graph tight-binding quantum-espresso orbital gw berkeleygw graph-neural-networks

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