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https://github.com/TREX-CoE/Sherman-Morrison.git
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22590b7684
* Written Unified Sherman-Morrison-Woodbury kernel that partitions the updates in blocks of 3 and tries them with Woodbury 3x3. The remainder of 2 or one are attempted with Woodbury 2x2 and SM2. For now the unified kernel gives fails where pure SM2 does not. I suspect there is something going wrong in how the updates are partitioned.
92 lines
2.7 KiB
Fortran
92 lines
2.7 KiB
Fortran
program QMCChem_dataset_test
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use Sherman_Morrison
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use Helpers
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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 :: Updates, U
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real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_t
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call Read_dataset("update_cycle_13.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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allocate(S_inv_t(dim,dim), U(dim,n_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 & transform replacement updates 'Updates'
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!! into additive updates 'U' to compute the inverse
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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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U(i,j) = Updates(i,j) - S(i,col)
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S(i,col) = Updates(i,j)
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end do
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end do
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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") U(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_inv
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!! S_inv needs to be transposed first before it
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!! goes to MaponiA3
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call Transpose(S_inv, S_inv_t, dim)
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! call MaponiA3S(S_inv_t, dim, n_updates, U, Updates_index)
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call SM2(S_inv_t, dim, n_updates, U, Updates_index)
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!! S_inv_t needs to be transposed back before it
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!! can be multiplied with S to test unity
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call Transpose(S_inv_t, S_inv, dim)
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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, S_inv_t, Updates, U, Updates_index)
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end program
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