mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 07:33:49 +01:00
78 lines
1.9 KiB
Org Mode
78 lines
1.9 KiB
Org Mode
|
* Debug the gradient
|
||
|
|
|
||
|
|
*Program to check the gradient*
|
||
|
|
|
||
|
|
The program compares the result of the first and last code for the
|
||
|
|
gradient.
|
||
|
|
|
||
|
|
Provided:
|
||
|
|
| mo_num | integer | number of MOs |
|
||
|
|
|
||
|
|
Internal:
|
||
|
|
| n | integer | number of orbitals pairs (p,q) p<q |
|
||
|
|
| v_grad(n) | double precision | Original gradient |
|
||
|
|
| v_grad2(n) | double precision | Gradient |
|
||
|
|
| i | integer | index |
|
||
|
|
| threshold | double precision | threshold for the errors |
|
||
|
|
| max_error | double precision | maximal error in the gradient |
|
||
|
|
| nb_error | integer | number of error in the gradient |
|
||
|
|
|
||
|
|
#+BEGIN_SRC f90 :comments org :tangle debug_gradient_opt.irp.f
|
||
|
|
program debug_gradient
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
! Variables
|
||
|
|
|
||
|
|
double precision, allocatable :: v_grad(:), v_grad2(:)
|
||
|
|
integer :: n
|
||
|
|
integer :: i
|
||
|
|
double precision :: threshold
|
||
|
|
double precision :: max_error, max_elem
|
||
|
|
integer :: nb_error
|
||
|
|
|
||
|
|
! Definition of n
|
||
|
|
n = mo_num*(mo_num-1)/2
|
||
|
|
|
||
|
|
PROVIDE mo_two_e_integrals_in_map ! Vérifier pour suppression
|
||
|
|
|
||
|
|
! Allocation
|
||
|
|
allocate(v_grad(n), v_grad2(n))
|
||
|
|
|
||
|
|
! Calculation
|
||
|
|
|
||
|
|
call diagonalize_ci ! Vérifier pour suppression
|
||
|
|
|
||
|
|
! Gradient
|
||
|
|
call first_gradient_opt(n,v_grad)
|
||
|
|
call gradient_opt(n,v_grad2,max_elem)
|
||
|
|
|
||
|
|
v_grad = v_grad - v_grad2
|
||
|
|
nb_error = 0
|
||
|
|
max_error = 0d0
|
||
|
|
threshold = 1d-12
|
||
|
|
|
||
|
|
do i = 1, n
|
||
|
|
if (ABS(v_grad(i)) > threshold) then
|
||
|
|
print*,v_grad(i)
|
||
|
|
nb_error = nb_error + 1
|
||
|
|
|
||
|
|
if (ABS(v_grad(i)) > max_error) then
|
||
|
|
max_error = v_grad(i)
|
||
|
|
endif
|
||
|
|
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
|
||
|
|
print*,''
|
||
|
|
print*,'Check the gradient'
|
||
|
|
print*,'Threshold :', threshold
|
||
|
|
print*,'Nb error :', nb_error
|
||
|
|
print*,'Max error :', max_error
|
||
|
|
|
||
|
|
! Deallocation
|
||
|
|
deallocate(v_grad,v_grad2)
|
||
|
|
|
||
|
|
end program
|
||
|
|
#+END_SRC
|