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quantum_package/plugins/CID_selected/H_apply.irp.f

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Fortran
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use bitmasks
2018-05-02 19:52:23 +02:00
BEGIN_SHELL [ /usr/bin/env python2 ]
from generate_h_apply import *
from perturbation import perturbations
for perturbation in perturbations:
s = H_apply("cisd_selection_"+perturbation,do_mono_exc=False)
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
double precision, intent(inout):: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
2018-05-02 19:52:23 +02:00
BEGIN_SHELL [ /usr/bin/env python2 ]
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