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https://github.com/QuantumPackage/qp2.git
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78 lines
1.9 KiB
Org Mode
78 lines
1.9 KiB
Org Mode
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* Debug the gradient
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*Program to check the gradient*
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The program compares the result of the first and last code for the
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gradient.
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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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| v_grad(n) | double precision | Original gradient |
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| v_grad2(n) | double precision | Gradient |
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| i | integer | index |
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| threshold | double precision | threshold for the errors |
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| max_error | double precision | maximal error in the gradient |
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| nb_error | integer | number of error in the gradient |
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#+BEGIN_SRC f90 :comments org :tangle debug_gradient_opt.irp.f
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program debug_gradient
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implicit none
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! Variables
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double precision, allocatable :: v_grad(:), v_grad2(:)
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integer :: n
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integer :: i
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double precision :: threshold
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double precision :: max_error, max_elem
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integer :: nb_error
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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 ! Vérifier pour suppression
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! Allocation
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allocate(v_grad(n), v_grad2(n))
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! Calculation
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call diagonalize_ci ! Vérifier pour suppression
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! Gradient
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call first_gradient_opt(n,v_grad)
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call gradient_opt(n,v_grad2,max_elem)
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v_grad = v_grad - v_grad2
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nb_error = 0
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max_error = 0d0
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threshold = 1d-12
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do i = 1, n
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if (ABS(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 (ABS(v_grad(i)) > max_error) then
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max_error = v_grad(i)
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endif
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endif
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enddo
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print*,''
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print*,'Check the gradient'
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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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! Deallocation
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deallocate(v_grad,v_grad2)
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end program
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#+END_SRC
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