Datasets:

Koulb
/

epc_ml_data

Dataset card Files Files and versions

epc_ml_data / 1_data_prepare /data /disp-13 /reconstruction /calc.py

Koulb's picture

Add files using upload-large-folder tool

812218a verified about 2 months ago

history blame contribute delete

268 Bytes

	from HPRO import PW2AOkernel

	kernel = PW2AOkernel(
	lcao_interface='siesta',
	lcaodata_root='../../../../aobasis',
	hrdata_interface='qe-bgw',
	vscdir='../scf/VSC',
	upfdir='../../../../pseudos',
	ecutwfn=30
	)
	kernel.run_pw2ao_rs('./aohamiltonian')