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1.3 KiB
1.3 KiB
program debug_hessian_loc
!BEGIN_DOC
! Check if the hessian is correct
!END_DOC
implicit none
integer :: list_size, n
integer, allocatable :: list(:)
double precision, allocatable :: H(:), H2(:)
double precision :: threshold, max_error, max_elem
integer :: i, nb_error
threshold = 1d-12
list_size = dim_list_act_orb
allocate(list(list_size))
list = list_act
n = list_size*(list_size-1)/2
allocate(H(n),H2(n))
if (localization_method == 'boys') then
print*,'Foster-Boys'
call hessian_FB(n,list_size,list,H)
call hessian_FB_omp(n,list_size,list,H2)
elseif(localization_method == 'pipek') then
print*,'Pipek-Mezey'
call hessian_PM(n,list_size,list,H)
call hessian_PM(n,list_size,list,H2)
else
print*,'Unknown localization_method, please select boys or pipek'
call abort
endif
do i = 1, n
print*,i,H(i)
enddo
H = H - H2
nb_error = 0
max_elem = 0d0
do i = 1, n
if (dabs(H(i)) > threshold) then
print*,H(i)
nb_error = nb_error + 1
if (dabs(H(i)) > max_elem) then
max_elem = H(i)
endif
endif
enddo
print*,'Threshold error', threshold
print*, 'Nb error', nb_error
print*,'Max error', max_elem
deallocate(H,H2)
end