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654 lines
18 KiB
Fortran
654 lines
18 KiB
Fortran
subroutine export_trexio(update,full_path)
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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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logical, intent(in) :: update, full_path
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integer(trexio_t) :: f(N_states) ! TREXIO file handle
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integer(trexio_exit_code) :: rc
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integer :: k, iunit
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double precision, allocatable :: factor(:)
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character*(256) :: filenames(N_states), fp
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character :: rw
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integer, external :: getunitandopen
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if (full_path) then
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fp = trexio_filename
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call system('realpath '//trim(fp)//' > '//trim(fp)//'.tmp')
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iunit = getunitandopen(trim(fp)//'.tmp','r')
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read(iunit,'(A)') trexio_filename
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close(iunit, status='delete')
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endif
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filenames(1) = trexio_filename
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do k=2,N_states
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write(filenames(k),'(A,I3.3)') trim(trexio_filename)//'.', k-1
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enddo
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do k=1,N_states
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print *, 'TREXIO file : ', trim(filenames(k))
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if (update) then
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call system('test -f '//trim(filenames(k))//' && cp -r '//trim(filenames(k))//' '//trim(filenames(k))//'.bak')
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else
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call system('test -f '//trim(filenames(k))//' && mv '//trim(filenames(k))//' '//trim(filenames(k))//'.bak')
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endif
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enddo
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print *, ''
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if (update) then
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rw = 'u'
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else
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rw = 'w'
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endif
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do k=1,N_states
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if (backend == 0) then
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f(k) = trexio_open(filenames(k), rw, TREXIO_HDF5, rc)
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else if (backend == 1) then
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f(k) = trexio_open(filenames(k), rw, TREXIO_TEXT, rc)
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endif
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if (f(k) == 0_8) 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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enddo
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call ezfio_set_trexio_trexio_file(trexio_filename)
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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(1), elec_alpha_num)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_electron_dn_num(f(1), elec_beta_num)
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call trexio_assert(rc, TREXIO_SUCCESS)
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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(1), nucl_num)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_nucleus_charge(f(1), nucl_charge)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_nucleus_coord(f(1), nucl_coord_transp)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_nucleus_label(f(1), nucl_label, 32)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_nucleus_repulsion(f(1), nuclear_repulsion)
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call trexio_assert(rc, TREXIO_SUCCESS)
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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(1), lmax)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_ecp_z_core(f(1), int(nucl_charge_remove))
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_ecp_num(f(1), num)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_ecp_ang_mom(f(1), ang_mom)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_ecp_nucleus_index(f(1), nucleus_index)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_ecp_exponent(f(1), exponent)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_ecp_coefficient(f(1), coefficient)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_ecp_power(f(1), power)
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call trexio_assert(rc, TREXIO_SUCCESS)
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endif
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if (export_basis) then
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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(1), 'Gaussian', len('Gaussian'))
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_basis_prim_num(f(1), prim_num)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_basis_shell_num(f(1), shell_num)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_basis_nucleus_index(f(1), basis_nucleus_index)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_basis_shell_ang_mom(f(1), shell_ang_mom)
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call trexio_assert(rc, TREXIO_SUCCESS)
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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(1), factor)
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call trexio_assert(rc, TREXIO_SUCCESS)
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deallocate(factor)
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rc = trexio_write_basis_shell_index(f(1), shell_index)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_basis_exponent(f(1), prim_expo)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_basis_coefficient(f(1), prim_coef)
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call trexio_assert(rc, TREXIO_SUCCESS)
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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(1), factor)
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call trexio_assert(rc, TREXIO_SUCCESS)
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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(1), ao_num)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_ao_cartesian(f(1), 1)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_ao_shell(f(1), ao_shell)
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call trexio_assert(rc, TREXIO_SUCCESS)
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integer :: i, pow0(3), powA(3), j, 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(1), factor)
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call trexio_assert(rc, TREXIO_SUCCESS)
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deallocate(factor)
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endif
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! One-e AO integrals
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! ------------------
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if (export_ao_one_e_ints) then
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print *, 'AO one-e integrals'
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rc = trexio_write_ao_1e_int_overlap(f(1),ao_overlap)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_ao_1e_int_kinetic(f(1),ao_kinetic_integrals)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_ao_1e_int_potential_n_e(f(1),ao_integrals_n_e)
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call trexio_assert(rc, TREXIO_SUCCESS)
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if (do_pseudo) then
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rc = trexio_write_ao_1e_int_ecp(f(1), ao_pseudo_integrals_local + ao_pseudo_integrals_non_local)
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call trexio_assert(rc, TREXIO_SUCCESS)
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endif
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rc = trexio_write_ao_1e_int_core_hamiltonian(f(1),ao_one_e_integrals)
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call trexio_assert(rc, TREXIO_SUCCESS)
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end if
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! Two-e AO integrals
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! ------------------
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if (export_ao_two_e_ints) then
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print *, 'AO two-e integrals'
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PROVIDE ao_two_e_integrals_in_map
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integer(8), parameter :: BUFSIZE=100000_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(1), offset, icount, eri_index, eri_buffer)
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call trexio_assert(rc, TREXIO_SUCCESS)
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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(1), offset, icount, eri_index, eri_buffer)
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call trexio_assert(rc, TREXIO_SUCCESS)
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end if
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end if
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! Two-e AO integrals - Cholesky
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! -----------------------------
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integer(4) :: chol_index(3,BUFSIZE)
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double precision :: chol_buffer(BUFSIZE)
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if (export_ao_two_e_ints_cholesky) then
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print *, 'AO two-e integrals Cholesky'
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rc = trexio_write_ao_2e_int_eri_cholesky_num(f(1), cholesky_ao_num)
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call trexio_assert(rc, TREXIO_SUCCESS)
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icount = 0_8
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offset = 0_8
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do k=1,cholesky_ao_num
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do j=1,ao_num
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do i=1,ao_num
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integral = cholesky_ao(i,j,k)
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if (integral == 0.d0) cycle
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icount += 1_8
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chol_buffer(icount) = integral
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chol_index(1,icount) = i
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chol_index(2,icount) = j
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chol_index(3,icount) = k
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if (icount == BUFSIZE) then
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rc = trexio_write_ao_2e_int_eri_cholesky(f(1), offset, icount, chol_index, chol_buffer)
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call trexio_assert(rc, TREXIO_SUCCESS)
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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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if (icount > 0_8) then
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rc = trexio_write_ao_2e_int_eri_cholesky(f(1), offset, icount, chol_index, chol_buffer)
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call trexio_assert(rc, TREXIO_SUCCESS)
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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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if (export_mos) then
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print *, 'MOs'
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rc = trexio_write_mo_type(f(1), mo_label, len(trim(mo_label)))
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call trexio_assert(rc, TREXIO_SUCCESS)
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do k=1,N_states
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rc = trexio_write_mo_num(f(k), mo_num)
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call trexio_assert(rc, TREXIO_SUCCESS)
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enddo
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rc = trexio_write_mo_coefficient(f(1), mo_coef)
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call trexio_assert(rc, TREXIO_SUCCESS)
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if ( (trim(mo_label) == 'Canonical').and. &
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(export_mo_two_e_ints_cholesky.or.export_mo_two_e_ints) ) then
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rc = trexio_write_mo_energy(f(1), fock_matrix_diag_mo)
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call trexio_assert(rc, TREXIO_SUCCESS)
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endif
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rc = trexio_write_mo_class(f(1), mo_class, len(mo_class(1)))
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call trexio_assert(rc, TREXIO_SUCCESS)
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endif
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! One-e MO integrals
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! ------------------
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if (export_mo_one_e_ints) then
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print *, 'MO one-e integrals'
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rc = trexio_write_mo_1e_int_kinetic(f(1),mo_kinetic_integrals)
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call trexio_assert(rc, TREXIO_SUCCESS)
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rc = trexio_write_mo_1e_int_potential_n_e(f(1),mo_integrals_n_e)
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call trexio_assert(rc, TREXIO_SUCCESS)
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if (do_pseudo) then
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rc = trexio_write_mo_1e_int_ecp(f(1),mo_pseudo_integrals_local)
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call trexio_assert(rc, TREXIO_SUCCESS)
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endif
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rc = trexio_write_mo_1e_int_core_hamiltonian(f(1),mo_one_e_integrals)
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call trexio_assert(rc, TREXIO_SUCCESS)
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end if
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! Two-e MO integrals
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! ------------------
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if (export_mo_two_e_ints) then
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print *, 'MO two-e integrals'
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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(1), offset, icount, eri_index, eri_buffer)
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call trexio_assert(rc, TREXIO_SUCCESS)
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offset += icount
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icount = 0_8
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end if
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
if (icount > 0_8) then
|
|
rc = trexio_write_mo_2e_int_eri(f(1), offset, icount, eri_index, eri_buffer)
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
end if
|
|
end if
|
|
|
|
! Two-e MO integrals - Cholesky
|
|
! -----------------------------
|
|
|
|
if (export_mo_two_e_ints_cholesky) then
|
|
print *, 'MO two-e integrals Cholesky'
|
|
|
|
rc = trexio_write_mo_2e_int_eri_cholesky_num(f(1), cholesky_ao_num)
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
|
|
icount = 0_8
|
|
offset = 0_8
|
|
do k=1,cholesky_ao_num
|
|
do j=1,mo_num
|
|
do i=1,mo_num
|
|
integral = cholesky_mo(i,j,k)
|
|
if (integral == 0.d0) cycle
|
|
icount += 1_8
|
|
chol_buffer(icount) = integral
|
|
chol_index(1,icount) = i
|
|
chol_index(2,icount) = j
|
|
chol_index(3,icount) = k
|
|
if (icount == BUFSIZE) then
|
|
rc = trexio_write_mo_2e_int_eri_cholesky(f(1), offset, icount, chol_index, chol_buffer)
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
offset += icount
|
|
icount = 0_8
|
|
end if
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
if (icount > 0_8) then
|
|
rc = trexio_write_mo_2e_int_eri_cholesky(f(1), offset, icount, chol_index, chol_buffer)
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
end if
|
|
end if
|
|
|
|
|
|
! One-e RDM
|
|
! ---------
|
|
|
|
do k=1,N_states
|
|
rc = trexio_write_rdm_1e(f(k),one_e_dm_mo_alpha(:,:,k) + one_e_dm_mo_beta(:,:,k))
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
|
|
rc = trexio_write_rdm_1e_up(f(k),one_e_dm_mo_alpha(:,:,k))
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
|
|
rc = trexio_write_rdm_1e_dn(f(k),one_e_dm_mo_beta(:,:,k))
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
enddo
|
|
|
|
|
|
! Two-e RDM
|
|
! ---------
|
|
|
|
if (export_rdm) then
|
|
PROVIDE two_e_dm_mo
|
|
print *, 'Two-e RDM'
|
|
|
|
icount = 0_8
|
|
offset = 0_8
|
|
do l=1,mo_num
|
|
do k=1,mo_num
|
|
do j=1,mo_num
|
|
do i=1,mo_num
|
|
integral = two_e_dm_mo(i,j,k,l)
|
|
if (integral == 0.d0) cycle
|
|
icount += 1_8
|
|
eri_buffer(icount) = integral
|
|
eri_index(1,icount) = i
|
|
eri_index(2,icount) = j
|
|
eri_index(3,icount) = k
|
|
eri_index(4,icount) = l
|
|
if (icount == BUFSIZE) then
|
|
rc = trexio_write_rdm_2e(f(1), offset, icount, eri_index, eri_buffer)
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
offset += icount
|
|
icount = 0_8
|
|
end if
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
if (icount >= 0_8) then
|
|
rc = trexio_write_rdm_2e(f(1), offset, icount, eri_index, eri_buffer)
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
end if
|
|
end if
|
|
|
|
|
|
! ------------------------------------------------------------------------------
|
|
|
|
! Determinants
|
|
! ------------
|
|
|
|
integer*8, allocatable :: det_buffer(:,:,:)
|
|
double precision, allocatable :: coef_buffer(:,:)
|
|
integer :: nint
|
|
|
|
rc = trexio_get_int64_num(f(1), nint)
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
! nint = N_int
|
|
if (nint /= N_int) then
|
|
stop 'Problem with N_int'
|
|
endif
|
|
allocate ( det_buffer(nint, 2, BUFSIZE), coef_buffer(BUFSIZE, n_states) )
|
|
|
|
do k=1, N_states
|
|
icount = 0_8
|
|
offset = 0_8
|
|
rc = trexio_write_state_num(f(k), n_states)
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
|
|
! Will need to be updated with TREXIO 2.4
|
|
! rc = trexio_write_state_id(f(k), k-1)
|
|
rc = trexio_write_state_id(f(k), k)
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
|
|
rc = trexio_write_state_file_name(f(k), filenames, len(filenames(1)))
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
enddo
|
|
|
|
do k=1,n_det
|
|
icount += 1_8
|
|
det_buffer(1:nint, 1:2, icount) = psi_det(1:N_int, 1:2, k)
|
|
coef_buffer(icount,1:N_states) = psi_coef(k,1:N_states)
|
|
if (icount == BUFSIZE) then
|
|
do i=1,N_states
|
|
rc = trexio_write_determinant_list(f(i), offset, icount, det_buffer)
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
rc = trexio_write_determinant_coefficient(f(i), offset, icount, coef_buffer(1,i))
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
end do
|
|
offset += icount
|
|
icount = 0_8
|
|
end if
|
|
end do
|
|
|
|
if (icount >= 0_8) then
|
|
do i=1,N_states
|
|
rc = trexio_write_determinant_list(f(i), offset, icount, det_buffer)
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
rc = trexio_write_determinant_coefficient(f(i), offset, icount, coef_buffer(1,i))
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
end do
|
|
end if
|
|
|
|
deallocate ( det_buffer, coef_buffer )
|
|
|
|
do k=1,N_states
|
|
rc = trexio_close(f(k))
|
|
call trexio_assert(rc, TREXIO_SUCCESS)
|
|
enddo
|
|
|
|
end
|
|
|
|
|
|
! -*- mode: f90 -*-
|