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https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-11-03 20:54:08 +01:00
48c27eb47e
that is smaller than the size of the Slater-matrix * Removed the Slater-matrix as an argument, since it is not used in the algo. * Added a manual 4x4 example to debug MaponiA3 to work with a number of updates that is smaller than the size of the Slater-matrix * Added a new Octave script to quickly check if the computes inverse is correct.
73 lines
2.0 KiB
Fortran
73 lines
2.0 KiB
Fortran
program QMCChem_dataset_test
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use Sherman_Morrison, only : MaponiA3
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use Utils, only : Read_dataset
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use, intrinsic :: iso_c_binding, only : c_int, c_double
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implicit none
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integer :: i, j, col !! Iterators
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integer :: cycle_id, dim, n_updates
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integer(c_int), dimension(:), allocatable :: Updates_index
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real(c_double), dimension(:,:), allocatable :: S, S_inv, Updates
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call Read_dataset("test.dataset.dat", &
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cycle_id, &
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dim, &
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n_updates, &
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S, &
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S_inv, &
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Updates_index, &
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Updates)
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!! Write current S and S_inv to file for check in Octave
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open(unit = 2000, file = "Slater_old.dat")
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open(unit = 3000, file = "Slater_old_inv.dat")
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do i=1,dim
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do j=1,dim
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write(2000,"(E23.15, 1X)", advance="no") S(i,j)
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write(3000,"(E23.15, 1X)", advance="no") S_inv(i,j)
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end do
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write(2000,*)
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write(3000,*)
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end do
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close(2000)
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close(3000)
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!! Write Updates to file to check
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open(unit = 2000, file = "Updates.dat")
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do i=1,dim
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do j=1,n_updates
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write(2000,"(E23.15, 1X)", advance="no") Updates(i,j)
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end do
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write(2000,*)
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end do
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close(2000)
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!! Update S
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do j=1,n_updates
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do i=1,dim
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col = Updates_index(j)
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S(i,col) = S(i,col) + Updates(i,j)
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end do
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end do
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!! Send S_inv and Updates to MaponiA3 algo
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call MaponiA3(S_inv, dim, n_updates, Updates, Updates_index)
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!! Write new S and S_inv to file for check in Octave
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open(unit = 4000, file = "Slater.dat")
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open(unit = 5000, file = "Slater_inv.dat")
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do i=1,dim
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do j=1,dim
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write(4000,"(E23.15, 1X)", advance="no") S(i,j)
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write(5000,"(E23.15, 1X)", advance="no") S_inv(i,j)
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end do
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write(4000,*)
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write(5000,*)
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end do
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close(4000)
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close(5000)
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deallocate(S, S_inv, Updates, Updates_index)
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end program
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