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https://gitlab.com/scemama/qp_plugins_scemama.git
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276 lines
6.6 KiB
Fortran
276 lines
6.6 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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call system('rm -rf '//trim(trexio_filename)//'.bak')
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call system('mv '//trim(trexio_filename)//' '//trim(trexio_filename)//'.bak')
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! call system('mv '//trim(trexio_filename)//' '//trim(trexio_filename)''//.bak)
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if (backend == 0) then
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f = trexio_open(trexio_filename, 'w', TREXIO_HDF5, rc)
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else if (backend == 1) then
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f = trexio_open(trexio_filename, 'w', TREXIO_TEXT, rc)
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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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print *, 'rc = ', rc
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stop -1
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endif
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! ------------------------------------------------------------------------------
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! Electrons
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! ---------
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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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rc = trexio_write_electron_dn_num(f, elec_beta_num)
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call check_success(rc)
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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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rc = trexio_write_nucleus_label(f, nucl_label, 32)
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call check_success(rc)
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! Pseudo-potentials
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! -----------------
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double precision, allocatable :: tmp_double(:,:)
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integer, allocatable :: tmp_int(:,:)
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! rc = trexio_write_ecp_lmax_plus_1(f, pseudo_lmax+1)
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! call check_success(rc)
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!
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! rc = trexio_write_ecp_z_core(f, nucl_charge_remove)
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! call check_success(rc)
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!
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! rc = trexio_write_ecp_local_num_n_max(f, pseudo_klocmax)
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! call check_success(rc)
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!
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! rc = trexio_write_ecp_local_power(f, pseudo_n_k_transp)
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! call check_success(rc)
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!
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! rc = trexio_write_ecp_local_exponent(f, pseudo_dz_k_transp)
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! call check_success(rc)
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!
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! rc = trexio_write_ecp_local_coef(f, pseudo_v_k_transp)
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! call check_success(rc)
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!
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! rc = trexio_write_ecp_non_local_num_n_max(f, pseudo_kmax)
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! call check_success(rc)
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!
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! rc = trexio_write_ecp_non_local_power(f, pseudo_n_kl_transp)
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! call check_success(rc)
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!
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! rc = trexio_write_ecp_non_local_exponent(f, pseudo_dz_kl_transp)
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! call check_success(rc)
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!
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! rc = trexio_write_ecp_non_local_coef(f, pseudo_v_kl_transp)
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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', len('Gaussian'))
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call check_success(rc)
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rc = trexio_write_basis_num(f, shell_num)
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call check_success(rc)
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rc = trexio_write_basis_nucleus_shell_num(f, nucleus_shell_num)
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call check_success(rc)
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rc = trexio_write_basis_nucleus_index(f, basis_nucleus_index)
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call check_success(rc)
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rc = trexio_write_basis_shell_ang_mom(f, shell_ang_mom)
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call check_success(rc)
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rc = trexio_write_basis_prim_num(f, prim_num)
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call check_success(rc)
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rc = trexio_write_basis_shell_prim_num(f, shell_prim_num)
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call check_success(rc)
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double precision, allocatable :: factor(:)
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allocate(factor(shell_num))
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if (ao_normalized) then
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factor(1:shell_num) = shell_normalization_factor(1:shell_num)
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else
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factor(1:shell_num) = 1.d0
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endif
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rc = trexio_write_basis_shell_factor(f, factor)
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call check_success(rc)
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deallocate(factor)
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rc = trexio_write_basis_shell_prim_index(f, shell_prim_index)
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call check_success(rc)
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rc = trexio_write_basis_exponent(f, prim_expo)
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call check_success(rc)
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rc = trexio_write_basis_coefficient(f, prim_coef)
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call check_success(rc)
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allocate(factor(prim_num))
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if (primitives_normalized) then
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factor(1:prim_num) = prim_normalization_factor(1:prim_num)
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else
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factor(1:prim_num) = 1.d0
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endif
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rc = trexio_write_basis_prim_factor(f, factor)
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call check_success(rc)
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deallocate(factor)
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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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rc = trexio_write_ao_shell(f, ao_shell)
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call check_success(rc)
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integer :: i, pow0(3), powA(3), j, k, l, nz
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double precision :: normA, norm0, C_A(3), overlap_x, overlap_z, overlap_y, c
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nz=100
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C_A(1) = 0.d0
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C_A(2) = 0.d0
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C_A(3) = 0.d0
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allocate(factor(ao_num))
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print *, ao_first_of_shell
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if (ao_normalized) then
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do i=1,ao_num
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l = ao_first_of_shell(ao_shell(i))
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factor(i) = (ao_coef_normalized(i,1)+tiny(1.d0))/(ao_coef_normalized(l,1)+tiny(1.d0))
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enddo
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else
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factor(:) = 1.d0
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endif
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rc = trexio_write_ao_normalization(f, factor)
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call check_success(rc)
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deallocate(factor)
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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_coefficient(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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!
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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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