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:
parent
3cf55e2676
commit
eac877dd44
@ -11,7 +11,6 @@ declarations
|
||||
decls_main
|
||||
deinit_thread
|
||||
init_main
|
||||
filter_integrals
|
||||
filter2p
|
||||
filter2h2p_double
|
||||
filter2h2p_single
|
||||
@ -106,12 +105,6 @@ class H_apply(object):
|
||||
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["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"] = """
|
||||
! Sort H_jj to find the N_states lowest states
|
||||
integer :: i
|
||||
|
@ -1,4 +1,4 @@
|
||||
program print_wf
|
||||
program print_energy
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Prints the energy of the wave function stored in the |EZFIO| directory.
|
||||
|
29
src/tools/print_hamiltonian.irp.f
Normal file
29
src/tools/print_hamiltonian.irp.f
Normal file
@ -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
|
Loading…
Reference in New Issue
Block a user