42 lines
1.3 KiB
Fortran
42 lines
1.3 KiB
Fortran
use bitmasks
|
|
BEGIN_SHELL [ /usr/bin/env python ]
|
|
from generate_h_apply import *
|
|
|
|
s = H_apply("mrcc")
|
|
s.data["parameters"] = ", delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref"
|
|
s.data["declarations"] += """
|
|
integer, intent(in) :: Nstates, Ndet_ref, Ndet_non_ref
|
|
double precision, intent(in) :: delta_ij_(Nstates, Ndet_non_ref, Ndet_ref)
|
|
double precision, intent(in) :: delta_ii_(Nstates, Ndet_ref)
|
|
"""
|
|
s.data["keys_work"] = "call mrcc_dress(delta_ij_,delta_ii_,Nstates,Ndet_non_ref,Ndet_ref,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
|
|
s.data["params_post"] += ", delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref"
|
|
s.data["params_main"] += "delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref"
|
|
s.data["decls_main"] += """
|
|
integer, intent(in) :: Ndet_ref, Ndet_non_ref, Nstates
|
|
double precision, intent(in) :: delta_ij_(Nstates,Ndet_non_ref,Ndet_ref)
|
|
double precision, intent(in) :: delta_ii_(Nstates,Ndet_ref)
|
|
"""
|
|
s.data["finalization"] = ""
|
|
s.data["copy_buffer"] = ""
|
|
s.data["generate_psi_guess"] = ""
|
|
s.data["size_max"] = "3072"
|
|
print s
|
|
|
|
|
|
|
|
s = H_apply("mrcc_PT2")
|
|
s.energy = "ci_electronic_energy_dressed"
|
|
s.set_perturbation("epstein_nesbet_2x2")
|
|
s.unset_openmp()
|
|
print s
|
|
|
|
s = H_apply_zmq("mrcepa_PT2")
|
|
s.energy = "psi_ref_energy_diagonalized"
|
|
s.set_perturbation("epstein_nesbet_2x2")
|
|
s.unset_openmp()
|
|
print s
|
|
|
|
END_SHELL
|
|
|