mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
66 lines
1.2 KiB
Fortran
66 lines
1.2 KiB
Fortran
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
|