mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-03 18:05:59 +02:00
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
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from ezfio import ezfio
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import sys
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filename = sys.argv[1]
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num_elec, nucl_num, mo_tot_num = map(int,sys.argv[2:5])
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nuclear_repulsion = float(sys.argv[5])
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ezfio.set_file(filename)
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#Important !
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import math
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ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.))
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ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.))
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#Important
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ezfio.set_nuclei_nucl_num(nucl_num)
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ezfio.set_nuclei_nucl_charge([0.]*nucl_num)
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ezfio.set_nuclei_nucl_coord( [ [0.], [0.], [0.] ]*nucl_num )
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ezfio.set_nuclei_nucl_label( ['He'] * nucl_num )
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ezfio.set_nuclei_disk_access_nuclear_repulsion('Read')
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ezfio.set_nuclei_nuclear_repulsion(nuclear_repulsion)
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# Ao num
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ao_num = mo_tot_num
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ezfio.set_ao_basis_ao_basis("Dummy one. We read MO")
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ezfio.set_ao_basis_ao_num(ao_num)
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ezfio.set_ao_basis_ao_nucl([1]*ao_num) #Maybe put a realy incorrect stuff
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#Just need one
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ao_prim_num_max = 5
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d = [ [0] *ao_prim_num_max]*ao_num
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ezfio.set_ao_basis_ao_prim_num([ao_prim_num_max]*ao_num)
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ezfio.set_ao_basis_ao_power(d)
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ezfio.set_ao_basis_ao_coef(d)
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ezfio.set_ao_basis_ao_expo(d)
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#Dummy one
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ao_md5 = '3b8b464dfc95f282129bde3efef3c502'
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ezfio.set_ao_basis_ao_md5(ao_md5)
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ezfio.set_mo_basis_ao_md5(ao_md5)
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ezfio.set_mo_basis_mo_tot_num(mo_tot_num)
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ezfio.set_mo_basis_mo_coef([ [0]*mo_tot_num] * ao_num)
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