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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00

Removed dead code

This commit is contained in:
Anthony Scemama 2020-02-26 23:30:38 +01:00
parent 3cf55e2676
commit eac877dd44
3 changed files with 30 additions and 8 deletions

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@ -11,7 +11,6 @@ declarations
decls_main decls_main
deinit_thread deinit_thread
init_main init_main
filter_integrals
filter2p filter2p
filter2h2p_double filter2h2p_double
filter2h2p_single filter2h2p_single
@ -106,12 +105,6 @@ class H_apply(object):
s["do_double_excitations"] = d[do_double_exc] s["do_double_excitations"] = d[do_double_exc]
s["keys_work"] += "call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)" s["keys_work"] += "call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)"
s["filter_integrals"] = "array_pairs = .True."
if SingleRef:
s["filter_integrals"] = """
call get_mo_bielec_integrals_existing_ik(i_a,j_a,mo_num,array_pairs,mo_integrals_map)
"""
s["generate_psi_guess"] = """ s["generate_psi_guess"] = """
! Sort H_jj to find the N_states lowest states ! Sort H_jj to find the N_states lowest states
integer :: i integer :: i

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@ -1,4 +1,4 @@
program print_wf program print_energy
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Prints the energy of the wave function stored in the |EZFIO| directory. ! Prints the energy of the wave function stored in the |EZFIO| directory.

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@ -0,0 +1,29 @@
program print_hamiltonian
implicit none
BEGIN_DOC
! Prints the Hamiltonian matrix defined in the space of determinants
! present in the |EZFIO| directory.
END_DOC
! this has to be done in order to be sure that N_det, psi_det and
! psi_coef_sorted are the wave function stored in the |EZFIO| directory.
read_wf = .True.
touch read_wf
call run
end
subroutine run
implicit none
integer :: i, j
double precision :: hij
do j=1,N_det
do i=1,N_det
call i_H_j(psi_det(1,1,i), psi_det(1,1,j), N_int, hij)
if (dabs(hij) > 1.d-20) then
print *, i, j, hij
endif
enddo
enddo
end