172 lines
4.5 KiB
Fortran
172 lines
4.5 KiB
Fortran
! Debug the hessian
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! *Program to check the hessian matrix*
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! The program compares the result of the first and last code for the
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! hessian. First of all the 4D hessian and after the 2D hessian.
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! Provided:
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! | mo_num | integer | number of MOs |
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! Internal:
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! | n | integer | number of orbitals pairs (p,q) p<q |
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! | H(n,n) | double precision | Original hessian matrix (2D) |
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! | H2(n,n) | double precision | Hessian matrix (2D) |
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! | h_f(mo_num,mo_num,mo_num,mo_num) | double precision | Original hessian matrix (4D) |
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! | h_f2(mo_num,mo_num,mo_num,mo_num) | double precision | Hessian matrix (4D) |
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! | method | integer | - 1: full hessian |
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! | | | - 2: diagonal hessian |
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! | i,j,p,q,k | integer | indexes |
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! | threshold | double precision | threshold for the errors |
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! | max_error | double precision | maximal error in the 4D hessian |
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! | max_error_H | double precision | maximal error in the 2D hessian |
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! | nb_error | integer | number of errors in the 4D hessian |
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! | nb_error_H | integer | number of errors in the 2D hessian |
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program debug_hessian
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implicit none
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! Variables
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double precision, allocatable :: H(:,:),H2(:,:), h_f(:,:,:,:), h_f2(:,:,:,:)
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integer :: n
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integer :: i,j,k,l
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double precision :: max_error, max_error_H
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integer :: nb_error, nb_error_H
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double precision :: threshold
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! Definition of n
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n = mo_num*(mo_num-1)/2
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PROVIDE mo_two_e_integrals_in_map
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! Allocation
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allocate(H(n,n),H2(n,n))
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allocate(h_f(mo_num,mo_num,mo_num,mo_num),h_f2(mo_num,mo_num,mo_num,mo_num))
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! Calculation
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! Hessian
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if (optimization_method == 'full') then
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print*,'Use the full hessian matrix'
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call hessian_opt(n,H,h_f)
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call first_hessian_opt(n,H2,h_f2)
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! Difference
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h_f = h_f - h_f2
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H = H - H2
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max_error = 0d0
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nb_error = 0
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threshold = 1d-12
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do l = 1, mo_num
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do k= 1, mo_num
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do j = 1, mo_num
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do i = 1, mo_num
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if (ABS(h_f(i,j,k,l)) > threshold) then
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print*,h_f(i,j,k,l)
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nb_error = nb_error + 1
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if (ABS(h_f(i,j,k,l)) > ABS(max_error)) then
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max_error = h_f(i,j,k,l)
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endif
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endif
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enddo
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enddo
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enddo
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enddo
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max_error_H = 0d0
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nb_error_H = 0
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do j = 1, n
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do i = 1, n
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if (ABS(H(i,j)) > threshold) then
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print*, H(i,j)
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nb_error_H = nb_error_H + 1
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if (ABS(H(i,j)) > ABS(max_error_H)) then
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max_error_H = H(i,j)
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endif
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endif
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enddo
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enddo
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elseif (optimization_method == 'diag') then
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print*, 'Use the diagonal hessian matrix'
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call diag_hessian_opt(n,H,h_f)
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call first_diag_hessian_opt(n,H2,h_f2)
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h_f = h_f - h_f2
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max_error = 0d0
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nb_error = 0
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threshold = 1d-12
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do l = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do i = 1, mo_num
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if (ABS(h_f(i,j,k,l)) > threshold) then
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print*,h_f(i,j,k,l)
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nb_error = nb_error + 1
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if (ABS(h_f(i,j,k,l)) > ABS(max_error)) then
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max_error = h_f(i,j,k,l)
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endif
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endif
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enddo
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enddo
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enddo
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enddo
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h=H-H2
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max_error_H = 0d0
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nb_error_H = 0
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do j = 1, n
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do i = 1, n
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if (ABS(H(i,j)) > threshold) then
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print*, H(i,j)
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nb_error_H = nb_error_H + 1
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if (ABS(H(i,j)) > ABS(max_error_H)) then
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max_error_H = H(i,j)
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endif
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endif
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enddo
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enddo
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else
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print*,'Unknown optimization_method, please select full, diag'
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call abort
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endif
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print*,''
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if (optimization_method == 'full') then
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print*,'Check the full hessian'
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else
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print*,'Check the diagonal hessian'
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endif
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print*,'Threshold :', threshold
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print*,'Nb error :', nb_error
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print*,'Max error :', max_error
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print*,''
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print*,'Nb error_H :', nb_error_H
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print*,'Max error_H :', max_error_H
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! Deallocation
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deallocate(H,H2,h_f,h_f2)
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end program
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