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qp2/src/trexio/import_trexio_determinants.irp.f

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