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49 lines
1.3 KiB
Fortran
49 lines
1.3 KiB
Fortran
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program QMCChem_dataset_test
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use Sherman_Morrison, only : MaponiA3
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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 !! 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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character (len = 32) :: ignore
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!! Start of reading the dataset from file
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open(unit = 1000, file = "test.dataset.dat")
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read(1000,*)
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read(1000,*) ignore, cycle_id
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read(1000,*) ignore, dim
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read(1000,*) ignore,n_updates
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allocate(Updates_index(n_updates), S(dim,dim), &
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S_inv(dim,dim), Updates(dim,n_updates))
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!! Read S and S_inv
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read(1000,*)
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do i=1,dim
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do j=1,dim
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read(1000,*) ignore, ignore, S(i,j), S_inv(i,j)
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end do
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end do
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!! Read the updates Updates and Updates_index
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do j=1,n_updates
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read(1000,*) ignore, Updates_index(j)
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do i=1,dim
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read(1000,*) ignore, Updates(i,j)
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end do
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end do
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read(1000,*) ignore
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close(1000)
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!! End of reading the dataset from file
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!! Send S, S_inv and Updates to MaponiA3 algo
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!
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!! Test if computed S_inv is indeed the inverse of S
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deallocate(S, S_inv, Updates, Updates_index)
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end program
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