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88 lines
2.4 KiB
Fortran
88 lines
2.4 KiB
Fortran
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, 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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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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!! 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_inv_old.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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call flush(2000)
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call flush(3000)
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close(2000)
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close(3000)
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!! Send S, S_inv and Updates to MaponiA3 algo
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call MaponiA3(S, S_inv, dim, n_updates, Updates, Updates_index)
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!! Update S itself
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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,col)
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end do
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end do
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!! Write new S and S_inv to file for check in Octave
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open(unit = 2000, file = "Slater_new.dat")
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open(unit = 3000, file = "Slater_inv_new.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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call flush(2000)
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call flush(3000)
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close(2000)
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close(3000)
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deallocate(S, S_inv, Updates, Updates_index)
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end program
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