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
|
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
|
||||||
|
@ -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.
|
||||||
|
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