2021-05-05 18:17:56 +02:00
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program export_trexio
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use trexio
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implicit none
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BEGIN_DOC
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! Exports the wave function in TREXIO format
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END_DOC
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2021-05-05 17:15:14 +02:00
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2021-05-05 18:17:56 +02:00
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integer(8) :: f ! TREXIO file handle
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integer :: rc
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print *, 'TREXIO file : '//trim(trexio_filename)
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print *, ''
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if (trexio_backend == 0) then
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f = trexio_open(trexio_filename, 'w', TREXIO_HDF5)
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else if (trexio_backend == 1) then
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f = trexio_open(trexio_filename, 'w', TREXIO_TEXT)
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endif
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if (f == 0) then
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print *, 'Unable to open TREXIO file for writing'
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stop -1
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endif
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! Nuclei
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rc = trexio_write_nucleus_num(f, nucl_num)
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call check_success(rc)
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rc = trexio_write_nucleus_charge(f, nucl_charge)
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call check_success(rc)
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rc = trexio_write_nucleus_coord(f, nucl_coord_transp)
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call check_success(rc)
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! Electrons
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! rc = trexio_write_electron_up_num(f, elec_alpha_num)
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! call check_success(rc)
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!
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! rc = trexio_write_electron_dn_num(f, elec_beta_num)
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! call check_success(rc)
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! Basis
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! rc = trexio_write_basis_type(f, 'Gaussian')
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! call check_success(rc)
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rc = trexio_write_basis_shell_num(f, sum(Nucl_num_shell_Aos))
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call check_success(rc)
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rc = trexio_close(f)
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call check_success(rc)
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end
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subroutine check_success(rc)
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use trexio
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implicit none
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integer, intent(in) :: rc
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character*(128) :: str
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if (rc /= TREXIO_SUCCESS) then
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call trexio_string_of_error(rc,str)
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print *, str
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stop -1
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endif
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2021-05-05 17:15:14 +02:00
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end
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! -*- mode: f90 -*-
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