mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 21:03:56 +01:00
45 lines
846 B
Fortran
45 lines
846 B
Fortran
|
use bitmasks
|
||
|
|
BEGIN_SHELL [ /usr/bin/env python ]
|
||
|
|
from generate_h_apply import *
|
||
|
|
|
||
|
|
s = H_apply("FCI")
|
||
|
|
s.set_selection_pt2("epstein_nesbet_2x2")
|
||
|
|
print s
|
||
|
|
|
||
|
|
s = H_apply("FCI_PT2")
|
||
|
|
s.set_perturbation("epstein_nesbet_2x2")
|
||
|
|
print s
|
||
|
|
|
||
|
|
s = H_apply("FCI_no_skip")
|
||
|
|
s.set_selection_pt2("epstein_nesbet_2x2")
|
||
|
|
s.unset_skip()
|
||
|
|
print s
|
||
|
|
|
||
|
|
s = H_apply("FCI_mono")
|
||
|
|
s.set_selection_pt2("epstein_nesbet_2x2")
|
||
|
|
s.unset_double_excitations()
|
||
|
|
print s
|
||
|
|
|
||
|
|
|
||
|
|
s = H_apply("select_mono_delta_rho")
|
||
|
|
s.unset_double_excitations()
|
||
|
|
s.set_selection_pt2("delta_rho_one_point")
|
||
|
|
print s
|
||
|
|
|
||
|
|
s = H_apply("pt2_mono_delta_rho")
|
||
|
|
s.unset_double_excitations()
|
||
|
|
s.set_perturbation("delta_rho_one_point")
|
||
|
|
print s
|
||
|
|
|
||
|
|
s = H_apply("select_mono_di_delta_rho")
|
||
|
|
s.set_selection_pt2("delta_rho_one_point")
|
||
|
|
print s
|
||
|
|
|
||
|
|
s = H_apply("pt2_mono_di_delta_rho")
|
||
|
|
s.set_perturbation("delta_rho_one_point")
|
||
|
|
print s
|
||
|
|
|
||
|
|
|
||
|
|
END_SHELL
|
||
|
|
|