223 lines
6.2 KiB
Fortran
223 lines
6.2 KiB
Fortran
program import_integrals_ao
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use trexio
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implicit none
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integer(trexio_t) :: f ! TREXIO file handle
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integer(trexio_exit_code) :: rc
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PROVIDE mo_num
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f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc)
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if (f == 0_8) then
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print *, 'Unable to open TREXIO file for reading'
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print *, 'rc = ', rc
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stop -1
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endif
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call run(f)
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rc = trexio_close(f)
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call trexio_assert(rc, TREXIO_SUCCESS)
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end
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subroutine run(f)
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use trexio
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use map_module
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implicit none
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BEGIN_DOC
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! Program to import integrals from TREXIO
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END_DOC
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integer(trexio_t), intent(in) :: f ! TREXIO file handle
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integer(trexio_exit_code) :: rc
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integer ::i,j,k,l
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integer(8) :: m, n_integrals
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double precision :: integral
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integer(key_kind), allocatable :: buffer_i(:)
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real(integral_kind), allocatable :: buffer_values(:)
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double precision, allocatable :: A(:,:)
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double precision, allocatable :: V(:)
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integer , allocatable :: Vi(:,:)
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double precision :: s
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if (trexio_has_nucleus_repulsion(f) == TREXIO_SUCCESS) then
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rc = trexio_read_nucleus_repulsion(f, s)
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if (rc /= TREXIO_SUCCESS) then
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print *, irp_here, rc
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print *, 'Error reading nuclear repulsion'
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call trexio_assert(rc, TREXIO_SUCCESS)
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stop -1
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endif
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call ezfio_set_nuclei_nuclear_repulsion(s)
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call ezfio_set_nuclei_io_nuclear_repulsion('Read')
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endif
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! AO integrals
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! ------------
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allocate(A(ao_num, ao_num))
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if (trexio_has_ao_1e_int_overlap(f) == TREXIO_SUCCESS) then
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rc = trexio_read_ao_1e_int_overlap(f, A)
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if (rc /= TREXIO_SUCCESS) then
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print *, irp_here
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print *, 'Error reading AO overlap'
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call trexio_assert(rc, TREXIO_SUCCESS)
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stop -1
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endif
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call ezfio_set_ao_one_e_ints_ao_integrals_overlap(A)
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call ezfio_set_ao_one_e_ints_io_ao_integrals_overlap('Read')
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endif
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if (trexio_has_ao_1e_int_kinetic(f) == TREXIO_SUCCESS) then
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rc = trexio_read_ao_1e_int_kinetic(f, A)
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if (rc /= TREXIO_SUCCESS) then
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print *, irp_here
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print *, 'Error reading AO kinetic integrals'
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call trexio_assert(rc, TREXIO_SUCCESS)
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stop -1
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endif
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call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(A)
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call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic('Read')
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endif
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! if (trexio_has_ao_1e_int_ecp(f) == TREXIO_SUCCESS) then
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! rc = trexio_read_ao_1e_int_ecp(f, A)
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! if (rc /= TREXIO_SUCCESS) then
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! print *, irp_here
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! print *, 'Error reading AO ECP local integrals'
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! call trexio_assert(rc, TREXIO_SUCCESS)
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! stop -1
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! endif
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! call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A)
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! call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo('Read')
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! endif
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if (trexio_has_ao_1e_int_potential_n_e(f) == TREXIO_SUCCESS) then
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rc = trexio_read_ao_1e_int_potential_n_e(f, A)
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if (rc /= TREXIO_SUCCESS) then
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print *, irp_here
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print *, 'Error reading AO potential N-e integrals'
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call trexio_assert(rc, TREXIO_SUCCESS)
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stop -1
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endif
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call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A)
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call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e('Read')
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endif
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deallocate(A)
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! AO 2e integrals
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! ---------------
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rc = trexio_has_ao_2e_int(f)
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PROVIDE ao_num
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if (rc /= TREXIO_HAS_NOT) then
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PROVIDE ao_integrals_map
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integer*4 :: BUFSIZE
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BUFSIZE=ao_num**2
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allocate(buffer_i(BUFSIZE), buffer_values(BUFSIZE))
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allocate(Vi(4,BUFSIZE), V(BUFSIZE))
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integer*8 :: offset, icount
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offset = 0_8
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icount = BUFSIZE
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rc = TREXIO_SUCCESS
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do while (icount == size(V))
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rc = trexio_read_ao_2e_int_eri(f, offset, icount, Vi, V)
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do m=1,icount
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i = Vi(1,m)
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j = Vi(2,m)
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k = Vi(3,m)
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l = Vi(4,m)
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integral = V(m)
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call two_e_integrals_index(i, j, k, l, buffer_i(m) )
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buffer_values(m) = integral
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enddo
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call insert_into_ao_integrals_map(int(icount,4),buffer_i,buffer_values)
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offset = offset + icount
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if (rc /= TREXIO_SUCCESS) then
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exit
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endif
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end do
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n_integrals = offset
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call map_sort(ao_integrals_map)
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call map_unique(ao_integrals_map)
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call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
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call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
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deallocate(buffer_i, buffer_values, Vi, V)
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print *, 'AO integrals read from TREXIO file'
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else
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print *, 'AO integrals not found in TREXIO file'
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endif
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! MO integrals
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! ------------
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allocate(A(mo_num, mo_num))
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if (trexio_has_mo_1e_int_core_hamiltonian(f) == TREXIO_SUCCESS) then
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rc = trexio_read_mo_1e_int_core_hamiltonian(f, A)
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if (rc /= TREXIO_SUCCESS) then
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print *, irp_here
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print *, 'Error reading MO 1e integrals'
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call trexio_assert(rc, TREXIO_SUCCESS)
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stop -1
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endif
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call ezfio_set_mo_one_e_ints_mo_one_e_integrals(A)
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call ezfio_set_mo_one_e_ints_io_mo_one_e_integrals('Read')
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endif
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deallocate(A)
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! MO 2e integrals
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! ---------------
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rc = trexio_has_mo_2e_int(f)
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if (rc /= TREXIO_HAS_NOT) then
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BUFSIZE=mo_num**2
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allocate(buffer_i(BUFSIZE), buffer_values(BUFSIZE))
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allocate(Vi(4,BUFSIZE), V(BUFSIZE))
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offset = 0_8
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icount = BUFSIZE
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rc = TREXIO_SUCCESS
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do while (icount == size(V))
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rc = trexio_read_mo_2e_int_eri(f, offset, icount, Vi, V)
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do m=1,icount
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i = Vi(1,m)
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j = Vi(2,m)
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k = Vi(3,m)
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l = Vi(4,m)
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integral = V(m)
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call two_e_integrals_index(i, j, k, l, buffer_i(m) )
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buffer_values(m) = integral
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enddo
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call map_append(mo_integrals_map, buffer_i, buffer_values, int(icount,4))
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offset = offset + icount
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if (rc /= TREXIO_SUCCESS) then
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exit
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endif
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end do
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n_integrals = offset
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call map_sort(mo_integrals_map)
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call map_unique(mo_integrals_map)
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call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
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call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('Read')
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deallocate(buffer_i, buffer_values, Vi, V)
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print *, 'MO integrals read from TREXIO file'
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else
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print *, 'MO integrals not found in TREXIO file'
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endif
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end
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