mirror of
https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-08-25 06:31:44 +02:00
![François Coppens](/assets/img/avatar_default.png)
* Started debugging reading from HDF5 formatted datasets. Slater_inv needs to be transposed before sent to Maponi. Algo fails at the last step. Correct Slater and Inverse fail to produce the identity matrix. Suspect that the matMul function is not working correctly eventhough it looks like it does.
152 lines
3.6 KiB
Fortran
152 lines
3.6 KiB
Fortran
program Interface_test
|
|
use Sherman_Morrison
|
|
use Helpers
|
|
implicit none
|
|
|
|
integer i, j, col !! Iterators
|
|
integer(c_int) :: Dim, N_updates
|
|
integer(c_int), dimension(:), allocatable :: Updates_index
|
|
real(c_double), dimension(:,:), allocatable :: S, A, Updates
|
|
real(c_double), dimension(:,:), allocatable :: S_inv, S_inv_t, A_inv
|
|
|
|
Dim = 4
|
|
N_updates = 2
|
|
allocate( S(Dim,Dim), S_inv(Dim,Dim), S_inv_t(Dim,Dim), A(Dim,Dim), A_inv(Dim,Dim), &
|
|
Updates(Dim,N_updates), Updates_index(N_updates))
|
|
|
|
!! Initialize S, S_inv, A and A_inv
|
|
S(1,1) = 1.0d0
|
|
S(1,2) = 0.0d0
|
|
S(1,3) = 1.0d0
|
|
S(1,4) = -1.0d0
|
|
S(2,1) = 0.0d0
|
|
S(2,2) = 1.0d0
|
|
S(2,3) = 1.0d0
|
|
S(2,4) = 0.0d0
|
|
S(3,1) = -1.0d0
|
|
S(3,2) = 0.0d0
|
|
S(3,3) = -1.0d0
|
|
S(3,4) = 0.0d0
|
|
S(4,1) = 1.0d0
|
|
S(4,2) = 1.0d0
|
|
S(4,3) = 1.0d0
|
|
S(4,4) = 1.0d0
|
|
|
|
S_inv(1,1) = 1.0d0
|
|
S_inv(1,2) = -1.0d0
|
|
S_inv(1,3) = 1.0d0
|
|
S_inv(1,4) = 1.0d0
|
|
S_inv(2,1) = 1.0d0
|
|
S_inv(2,2) = 0.0d0
|
|
S_inv(2,3) = 2.0d0
|
|
S_inv(2,4) = 1.0d0
|
|
S_inv(3,1) = -1.0d0
|
|
S_inv(3,2) = 1.0d0
|
|
S_inv(3,3) = -2.0d0
|
|
S_inv(3,4) = -1.0d0
|
|
S_inv(4,1) = -1.0d0
|
|
S_inv(4,2) = 0.0d0
|
|
S_inv(4,3) = -1.0d0
|
|
S_inv(4,4) = 0.0d0
|
|
|
|
A(1,1) = 1.0d0
|
|
A(1,2) = 0.0d0
|
|
A(1,3) = 1.0d0
|
|
A(1,4) = -1.0d0
|
|
A(2,1) = 0.0d0
|
|
A(2,2) = -1.0d0
|
|
A(2,3) = 1.0d0
|
|
A(2,4) = -1.0d0
|
|
A(3,1) = -1.0d0
|
|
A(3,2) = 0.0d0
|
|
A(3,3) = -1.0d0
|
|
A(3,4) = 0.0d0
|
|
A(4,1) = 1.0d0
|
|
A(4,2) = 1.0d0
|
|
A(4,3) = 1.0d0
|
|
A(4,4) = 1.0d0
|
|
|
|
A_inv(1,1) = 0.0d0
|
|
A_inv(1,2) = -1.0d0
|
|
A_inv(1,3) = -2.0d0
|
|
A_inv(1,4) = -1.0d0
|
|
A_inv(2,1) = 1.0d0
|
|
A_inv(2,2) = 0.0d0
|
|
A_inv(2,3) = 2.0d0
|
|
A_inv(2,4) = 1.0d0
|
|
A_inv(3,1) = 0.0d0
|
|
A_inv(3,2) = 1.0d0
|
|
A_inv(3,3) = 1.0d0
|
|
A_inv(3,4) = 1.0d0
|
|
A_inv(4,1) = -1.0d0
|
|
A_inv(4,2) = 0.0d0
|
|
A_inv(4,3) = -1.0d0
|
|
A_inv(4,4) = 0.0d0
|
|
|
|
!! Prepare Updates and Updates_index
|
|
Updates(1,1) = 0
|
|
Updates(1,2) = 0
|
|
Updates(2,1) = -2
|
|
Updates(2,2) = -1
|
|
Updates(3,1) = 0
|
|
Updates(3,2) = 0
|
|
Updates(4,1) = 0
|
|
Updates(4,2) = 0
|
|
|
|
Updates_index(1) = 2
|
|
Updates_index(2) = 4
|
|
|
|
!! Write current S and S_inv to file for check in Octave
|
|
open(unit = 2000, file = "Slater_old.dat")
|
|
open(unit = 3000, file = "Slater_old_inv.dat")
|
|
do i=1,dim
|
|
do j=1,dim
|
|
write(2000,"(E23.15, 1X)", advance="no") S(i,j)
|
|
write(3000,"(E23.15, 1X)", advance="no") S_inv(i,j)
|
|
end do
|
|
write(2000,*)
|
|
write(3000,*)
|
|
end do
|
|
close(2000)
|
|
close(3000)
|
|
|
|
!! Write Updates to file to check
|
|
open(unit = 2000, file = "Updates.dat")
|
|
do i=1,dim
|
|
do j=1,n_updates
|
|
write(2000,"(E23.15, 1X)", advance="no") Updates(i,j)
|
|
end do
|
|
write(2000,*)
|
|
end do
|
|
close(2000)
|
|
|
|
!! Update S
|
|
do i=1,N_updates
|
|
do j=1,Dim
|
|
col = Updates_index(i)
|
|
S(j,col) = S(j,col) + Updates(j,i)
|
|
end do
|
|
end do
|
|
|
|
!! Update S_inv
|
|
call Transpose(S_inv, S_inv_t, Dim)
|
|
call MaponiA3(S_inv_t, Dim, N_updates, Updates, Updates_index)
|
|
call Transpose(S_inv_t, S_inv, Dim)
|
|
|
|
!! Write new S and S_inv to file for check in Octave
|
|
open(unit = 4000, file = "Slater.dat")
|
|
open(unit = 5000, file = "Slater_inv.dat")
|
|
do i=1,dim
|
|
do j=1,dim
|
|
write(4000,"(E23.15, 1X)", advance="no") S(i,j)
|
|
write(5000,"(E23.15, 1X)", advance="no") S_inv(i,j)
|
|
end do
|
|
write(4000,*)
|
|
write(5000,*)
|
|
end do
|
|
close(4000)
|
|
close(5000)
|
|
|
|
deallocate(Updates_index, A, A_inv, S, Updates, S_inv)
|
|
end program
|