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158 lines
3.5 KiB
Fortran
158 lines
3.5 KiB
Fortran
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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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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! ------------------------------------------------------------------------------
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! Nuclei
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! ------
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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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! -----
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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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! Atomic orbitals
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! ---------------
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rc = trexio_write_ao_num(f, ao_num)
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call check_success(rc)
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rc = trexio_write_ao_cartesian(f, 1)
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call check_success(rc)
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! One-e AO integrals
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! ------------------
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rc = trexio_write_ao_1e_int_overlap(f,ao_overlap)
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call check_success(rc)
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rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals)
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call check_success(rc)
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rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e)
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call check_success(rc)
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if (do_pseudo) then
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rc = trexio_write_ao_1e_int_ecp_local(f,ao_pseudo_integrals_local)
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call check_success(rc)
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rc = trexio_write_ao_1e_int_ecp_non_local(f,ao_pseudo_integrals_non_local)
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call check_success(rc)
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endif
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rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals)
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call check_success(rc)
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! Molecular orbitals
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! ------------------
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! rc = trexio_write_mo_type(f, mo_label)
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! call check_success(rc)
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rc = trexio_write_mo_num(f, mo_num)
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call check_success(rc)
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rc = trexio_write_mo_coef(f, mo_coef)
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call check_success(rc)
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! One-e MO integrals
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! ------------------
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rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals)
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call check_success(rc)
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rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e)
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call check_success(rc)
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if (do_pseudo) then
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rc = trexio_write_mo_1e_int_ecp_local(f,mo_pseudo_integrals_local)
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call check_success(rc)
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rc = trexio_write_mo_1e_int_ecp_non_local(f,mo_pseudo_integrals_non_local)
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call check_success(rc)
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endif
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rc = trexio_write_mo_1e_int_core_hamiltonian(f,one_e_dm_mo)
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call check_success(rc)
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! RDM
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! ----
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! rc = trexio_write_rdm_one_e(f,one_e_dm_mo)
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! call check_success(rc)
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!
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! rc = trexio_write_rdm_one_e_up(f,one_e_dm_mo_alpha_average)
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! call check_success(rc)
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!
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! rc = trexio_write_rdm_one_e_dn(f,one_e_dm_mo_beta_average)
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! call check_success(rc)
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! ------------------------------------------------------------------------------
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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 *, 'TREXIO Error: ' //trim(str)
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stop -1
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endif
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end
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! -*- mode: f90 -*-
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