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https://github.com/QuantumPackage/qp2.git
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66 lines
1.4 KiB
Fortran
66 lines
1.4 KiB
Fortran
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program debug_gradient_loc
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!BEGIN_DOC
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! Check if the gradient is correct
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!END_DOC
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implicit none
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integer :: list_size, n
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integer, allocatable :: list(:)
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double precision, allocatable :: v_grad(:), v_grad2(:)
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double precision :: norm, max_elem, threshold, max_error
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integer :: i, nb_error
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threshold = 1d-12
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list_size = dim_list_act_orb
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allocate(list(list_size))
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list = list_act
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n = list_size*(list_size-1)/2
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allocate(v_grad(n),v_grad2(n))
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if (localization_method == 'boys') then
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print*,'Foster-Boys'
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call gradient_FB(n,list_size,list,v_grad,max_elem,norm)
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call gradient_FB_omp(n,list_size,list,v_grad2,max_elem,norm)
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elseif (localization_method == 'pipek') then
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print*,'Pipek-Mezey'
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call gradient_PM(n,list_size,list,v_grad,max_elem,norm)
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call gradient_PM(n,list_size,list,v_grad2,max_elem,norm)
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else
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print*,'Unknown localization_method, please select boys or pipek'
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call abort
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endif
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do i = 1, n
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print*,i,v_grad(i)
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enddo
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v_grad = v_grad - v_grad2
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nb_error = 0
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max_elem = 0d0
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do i = 1, n
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if (dabs(v_grad(i)) > threshold) then
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print*,v_grad(i)
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nb_error = nb_error + 1
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if (dabs(v_grad(i)) > max_elem) then
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max_elem = v_grad(i)
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endif
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endif
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enddo
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print*,'Threshold error', threshold
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print*, 'Nb error', nb_error
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print*,'Max error', max_elem
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deallocate(v_grad,v_grad2)
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end
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