2024-03-20 16:06:44 +01:00
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program import_trexio_determinants
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2023-05-11 22:48:48 +02:00
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call run
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end
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subroutine run
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use trexio
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use map_module
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implicit none
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BEGIN_DOC
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! Program to import determinants from TREXIO
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END_DOC
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integer(trexio_t) :: f ! TREXIO file handle
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integer(trexio_exit_code) :: rc
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integer :: m
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double precision, allocatable :: coef_buffer(:,:)
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integer*8 , allocatable :: det_buffer(:,:,:)
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f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc)
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if (f == 0_8) then
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print *, 'Unable to open TREXIO file for reading'
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print *, 'rc = ', rc
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stop -1
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endif
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! Determinants
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! ------------
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integer :: nint, nstates
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integer :: bufsize
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rc = trexio_read_state_num(f, nstates)
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call trexio_assert(rc, TREXIO_SUCCESS)
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! rc = trexio_read_determinant_int64_num(f, nint)
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! call trexio_assert(rc, TREXIO_SUCCESS)
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nint = N_int
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if (nint /= N_int) then
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stop 'Problem with N_int'
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endif
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integer*8 :: offset, icount
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rc = trexio_read_determinant_num(f, bufsize)
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call trexio_assert(rc, TREXIO_SUCCESS)
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print *, 'N_det = ', bufsize
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allocate ( det_buffer(nint, 2, bufsize), coef_buffer(bufsize, n_states) )
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offset = 0_8
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icount = bufsize
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rc = trexio_read_determinant_list(f, offset, icount, det_buffer)
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call trexio_assert(rc, TREXIO_SUCCESS)
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if (icount /= bufsize) then
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print *, 'error: bufsize /= N_det: ', bufsize, icount
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stop -1
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endif
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do m=1,nstates
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rc = trexio_set_state(f, m-1)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_read_determinant_coefficient(f, offset, icount, coef_buffer(1,m))
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call trexio_assert(rc, TREXIO_SUCCESS)
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if (icount /= bufsize) then
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print *, 'error: bufsize /= N_det for state', m, ':', icount, bufsize
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stop -1
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endif
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enddo
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call save_wavefunction_general(bufsize,nstates,det_buffer,size(coef_buffer,1),coef_buffer)
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end
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