10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-04 21:24:02 +01:00
quantum_package/plugins/CISD_selected/H_apply.irp.f

32 lines
814 B
Fortran
Raw Normal View History

2014-05-27 17:30:44 +02:00
use bitmasks
2018-05-02 19:52:23 +02:00
BEGIN_SHELL [ /usr/bin/env python2 ]
2014-05-27 17:30:44 +02:00
from generate_h_apply import *
from perturbation import perturbations
for perturbation in perturbations:
2014-06-06 16:19:14 +02:00
s = H_apply("cisd_selection_"+perturbation)
2014-05-27 17:30:44 +02:00
s.set_selection_pt2(perturbation)
print s
END_SHELL
subroutine H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)
implicit none
character*(64), intent(in) :: perturbation
integer, intent(in) :: N_st
2014-05-28 23:12:00 +02:00
double precision, intent(inout):: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
2014-05-27 17:30:44 +02:00
2018-05-02 19:52:23 +02:00
BEGIN_SHELL [ /usr/bin/env python2 ]
2014-05-27 17:30:44 +02:00
from perturbation import perturbations
for perturbation in perturbations:
print """
if (perturbation == '%s') then
call H_apply_cisd_selection_%s(pt2, norm_pert, H_pert_diag, N_st)
endif
"""%(perturbation,perturbation)
END_SHELL
end