mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 13:53:49 +01:00
b91c9ebad1
* Converter for Pyscf * Scripts to read integrals and metadata and generates fake ezfio * update README * Trying to fix jbuilder bug in OCaml installation * Do AO->MO transformation from pyscf in QP * Optimization of reader due to format creux * Optimization of reader due to format creux 2
49 lines
1.3 KiB
Python
Executable File
49 lines
1.3 KiB
Python
Executable File
#!/usr/bin/env python
|
|
from ezfio import ezfio
|
|
|
|
import sys
|
|
filename = sys.argv[1]
|
|
num_elec, nucl_num, mo_tot_num = map(int,sys.argv[2:5])
|
|
|
|
nuclear_repulsion = float(sys.argv[5])
|
|
ezfio.set_file(filename)
|
|
|
|
#Important !
|
|
import math
|
|
ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.))
|
|
ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.))
|
|
|
|
|
|
#Important
|
|
ezfio.set_nuclei_nucl_num(nucl_num)
|
|
ezfio.set_nuclei_nucl_charge([0.]*nucl_num)
|
|
ezfio.set_nuclei_nucl_coord( [ [0.], [0.], [0.] ]*nucl_num )
|
|
ezfio.set_nuclei_nucl_label( ['He'] * nucl_num )
|
|
|
|
ezfio.set_nuclei_disk_access_nuclear_repulsion('Read')
|
|
ezfio.set_nuclei_nuclear_repulsion(nuclear_repulsion)
|
|
|
|
# Ao num
|
|
ao_num = mo_tot_num
|
|
ezfio.set_ao_basis_ao_basis("Dummy one. We read MO")
|
|
ezfio.set_ao_basis_ao_num(ao_num)
|
|
ezfio.set_ao_basis_ao_nucl([1]*ao_num) #Maybe put a realy incorrect stuff
|
|
|
|
#Just need one
|
|
ao_prim_num_max = 5
|
|
|
|
d = [ [0] *ao_prim_num_max]*ao_num
|
|
ezfio.set_ao_basis_ao_prim_num([ao_prim_num_max]*ao_num)
|
|
ezfio.set_ao_basis_ao_power(d)
|
|
ezfio.set_ao_basis_ao_coef(d)
|
|
ezfio.set_ao_basis_ao_expo(d)
|
|
|
|
#Dummy one
|
|
ao_md5 = '3b8b464dfc95f282129bde3efef3c502'
|
|
ezfio.set_ao_basis_ao_md5(ao_md5)
|
|
ezfio.set_mo_basis_ao_md5(ao_md5)
|
|
|
|
|
|
ezfio.set_mo_basis_mo_tot_num(mo_tot_num)
|
|
ezfio.set_mo_basis_mo_coef([ [0]*mo_tot_num] * ao_num)
|