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https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-08-31 00:03:50 +02:00
484 lines
11 KiB
Fortran
484 lines
11 KiB
Fortran
program export_trexio
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implicit none
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read_wf = .True.
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SOFT_TOUCH read_wf
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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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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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double precision, allocatable :: factor(:)
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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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print *, '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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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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print *, '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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rc = trexio_write_nucleus_label(f, nucl_label, 32)
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call check_success(rc)
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rc = trexio_write_nucleus_repulsion(f, nuclear_repulsion)
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call check_success(rc)
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! Pseudo-potentials
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! -----------------
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if (do_pseudo) then
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print *, 'ECP'
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integer :: num
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num = 0
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do k=1,pseudo_klocmax
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do i=1,nucl_num
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if (pseudo_dz_k(i,k) /= 0.d0) then
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num = num+1
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end if
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end do
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end do
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do l=0,pseudo_lmax
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do k=1,pseudo_kmax
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do i=1,nucl_num
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if (pseudo_dz_kl(i,k,l) /= 0.d0) then
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num = num+1
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end if
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end do
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end do
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end do
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integer, allocatable :: ang_mom(:), nucleus_index(:), power(:), lmax(:)
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double precision, allocatable :: exponent(:), coefficient(:)
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allocate(ang_mom(num), nucleus_index(num), exponent(num), coefficient(num), power(num), &
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lmax(nucl_num) )
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do i=1,nucl_num
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lmax(i) = -1
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do l=0,pseudo_lmax
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do k=1,pseudo_kmax
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if (pseudo_dz_kl_transp(k,l,i) /= 0.d0) then
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lmax(i) = max(lmax(i), l)
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end if
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end do
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end do
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end do
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j = 0
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do i=1,nucl_num
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do k=1,pseudo_klocmax
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if (pseudo_dz_k_transp(k,i) /= 0.d0) then
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j = j+1
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ang_mom(j) = lmax(i)+1
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nucleus_index(j) = i
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exponent(j) = pseudo_dz_k_transp(k,i)
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coefficient(j) = pseudo_v_k_transp(k,i)
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power(j) = pseudo_n_k_transp(k,i)
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end if
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end do
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do l=0,lmax(i)
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do k=1,pseudo_kmax
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if (pseudo_dz_kl_transp(k,l,i) /= 0.d0) then
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j = j+1
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ang_mom(j) = l
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nucleus_index(j) = i
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exponent(j) = pseudo_dz_kl_transp(k,l,i)
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coefficient(j) = pseudo_v_kl_transp(k,l,i)
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power(j) = pseudo_n_kl_transp(k,l,i)
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end if
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end do
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end do
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end do
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lmax(:) = lmax(:)+1
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rc = trexio_write_ecp_max_ang_mom_plus_1(f, lmax)
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call check_success(rc)
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rc = trexio_write_ecp_z_core(f, int(nucl_charge_remove))
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call check_success(rc)
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rc = trexio_write_ecp_num(f, num)
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call check_success(rc)
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rc = trexio_write_ecp_ang_mom(f, ang_mom)
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call check_success(rc)
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rc = trexio_write_ecp_nucleus_index(f, nucleus_index)
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call check_success(rc)
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rc = trexio_write_ecp_exponent(f, exponent)
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call check_success(rc)
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rc = trexio_write_ecp_coefficient(f, coefficient)
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call check_success(rc)
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rc = trexio_write_ecp_power(f, power)
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call check_success(rc)
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endif
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! Basis
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! -----
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print *, 'Basis'
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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_prim_num(f, prim_num)
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call check_success(rc)
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rc = trexio_write_basis_shell_num(f, 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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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_index(f, shell_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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print *, 'AOs'
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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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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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print *, 'AO integrals'
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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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! Two-e AO integrals
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! ------------------
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if (export_ao_ints) then
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PROVIDE ao_two_e_integrals_in_map
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integer(8), parameter :: BUFSIZE=10000_8
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double precision :: eri_buffer(BUFSIZE), integral
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integer(4) :: eri_index(4,BUFSIZE)
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integer(8) :: icount, offset
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double precision, external :: get_ao_two_e_integral
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icount = 0_8
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offset = 0_8
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do l=1,ao_num
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do k=1,ao_num
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do j=l,ao_num
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do i=k,ao_num
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if (i==j .and. k<l) cycle
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if (i<j) cycle
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integral = get_ao_two_e_integral(i,j,k,l,ao_integrals_map)
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if (integral == 0.d0) cycle
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icount += 1_8
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eri_buffer(icount) = integral
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eri_index(1,icount) = i
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eri_index(2,icount) = j
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eri_index(3,icount) = k
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eri_index(4,icount) = l
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if (icount == BUFSIZE) then
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rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
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call check_success(rc)
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offset += icount
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icount = 0_8
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end if
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end do
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end do
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end do
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end do
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if (icount >= 0_8) then
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rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
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call check_success(rc)
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end if
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end if
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! Molecular orbitals
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! ------------------
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print *, 'MOs'
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rc = trexio_write_mo_type(f, mo_label, len(trim(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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print *, 'MO integrals'
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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,mo_one_e_integrals)
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call check_success(rc)
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! Two-e MO integrals
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! ------------------
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if (export_mo_ints) then
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PROVIDE mo_two_e_integrals_in_map
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double precision, external :: mo_two_e_integral
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icount = 0_8
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offset = 0_8
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do l=1,mo_num
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do k=1,mo_num
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do j=l,mo_num
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do i=k,mo_num
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if (i==j .and. k<l) cycle
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if (i<j) cycle
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integral = mo_two_e_integral(i,j,k,l)
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if (integral == 0.d0) cycle
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icount += 1_8
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eri_buffer(icount) = integral
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eri_index(1,icount) = i
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eri_index(2,icount) = j
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eri_index(3,icount) = k
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eri_index(4,icount) = l
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if (icount == BUFSIZE) then
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rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
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call check_success(rc)
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offset += icount
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icount = 0_8
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end if
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end do
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end do
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end do
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end do
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if (icount >= 0_8) then
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rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
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call check_success(rc)
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end if
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end if
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! One-e RDM
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! ---------
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rc = trexio_write_rdm_1e(f,one_e_dm_mo)
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call check_success(rc)
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rc = trexio_write_rdm_1e_up(f,one_e_dm_mo_alpha_average)
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call check_success(rc)
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rc = trexio_write_rdm_1e_dn(f,one_e_dm_mo_beta_average)
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call check_success(rc)
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! Two-e RDM
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! ---------
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if (export_rdm) then
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PROVIDE two_e_dm_mo
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icount = 0_8
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offset = 0_8
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do l=1,mo_num
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do k=1,mo_num
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do j=1,mo_num
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do i=1,mo_num
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integral = two_e_dm_mo(i,j,k,l)
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if (integral == 0.d0) cycle
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icount += 1_8
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eri_buffer(icount) = integral
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eri_index(1,icount) = i
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eri_index(2,icount) = j
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eri_index(3,icount) = k
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eri_index(4,icount) = l
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if (icount == BUFSIZE) then
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rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer)
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call check_success(rc)
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offset += icount
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icount = 0_8
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end if
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end do
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end do
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end do
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end do
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if (icount >= 0_8) then
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rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer)
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call check_success(rc)
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end if
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end if
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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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