program import_integrals_ao call run end subroutine run use trexio use map_module implicit none BEGIN_DOC ! Program to import integrals from TREXIO END_DOC integer(8) :: f ! TREXIO file handle integer :: rc integer ::i,j,k,l double precision :: integral double precision, allocatable :: A(:,:) integer :: n_integrals integer(key_kind), allocatable :: buffer_i(:) real(integral_kind), allocatable :: buffer_values(:) f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc) if (f == 0_8) then print *, 'Unable to open TREXIO file for reading' print *, 'rc = ', rc stop -1 endif double precision, allocatable :: A(:,:) double precision, allocatable :: V(:) double precision, allocatable :: s allocate(A(ao_num, ao_num)) if (trexio_has_nucleus_repulsion(f)) then rc = trexio_read_nucleus_repulsion(f, s) if (rc /= TREXIO_SUCCESS) then print *, irp_here print *, 'Error reading nuclear repulsion' stop -1 endif call ezfio_set_nuclei_nuclear_repulsion(s) call ezfio_set_nuclei_io_nuclear_repulsion('Read') endif if (trexio_has_ao_1e_int_overlap(f) == TREXIO_SUCCESS) then rc = trexio_read_ao_1e_int_overlap(f, A) if (rc /= TREXIO_SUCCESS) then print *, irp_here print *, 'Error reading AO overlap' stop -1 endif call ezfio_set_ao_one_e_ints_ao_integrals_overlap(A) call ezfio_set_ao_one_e_ints_io_ao_integrals_overlap('Read') endif if (trexio_has_ao_1e_int_kinetic(f) == TREXIO_SUCCESS) then rc = trexio_read_ao_1e_int_kinetic(f, A) if (rc /= TREXIO_SUCCESS) then print *, irp_here print *, 'Error reading AO kinetic integrals' stop -1 endif call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(A) call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic('Read') endif if (trexio_has_ao_1e_int_ecp(f) == TREXIO_SUCCESS) then rc = trexio_read_ao_1e_int_ecp(f, A) if (rc /= TREXIO_SUCCESS) then print *, irp_here print *, 'Error reading AO ECP local integrals' stop -1 endif call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A) call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo('Read') endif if (trexio_has_ao_1e_int_potential_n_e(f) == TREXIO_SUCCESS) then rc = trexio_read_ao_1e_int_potential_n_e(f, A) if (rc /= TREXIO_SUCCESS) then print *, irp_here print *, 'Error reading AO potential N-e integrals' stop -1 endif call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A) call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e('Read') endif allocate(buffer_i(ao_num**3), buffer_values(ao_num**3)) iunit = getunitandopen('W.qp','r') n_integrals=0 i = 1 j = 1 k = 1 l = 1 buffer_values = 0.d0 do read (iunit,*,end=13) i,j,k,l, integral if (i<0 .or. i>ao_num) then print *, i stop 'i out of bounds in W.qp' endif if (j<0 .or. j>ao_num) then print *, j stop 'j out of bounds in W.qp' endif if (k<0 .or. k>ao_num) then print *, k stop 'k out of bounds in W.qp' endif if (l<0 .or. l>ao_num) then print *, l stop 'l out of bounds in W.qp' endif n_integrals += 1 call two_e_integrals_index(i, j, k, l, buffer_i(n_integrals) ) buffer_values(n_integrals) = integral if (n_integrals == size(buffer_i)) then call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_values) n_integrals = 0 endif enddo 13 continue close(iunit) if (n_integrals > 0) then call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_values) endif call map_sort(ao_integrals_map) call map_unique(ao_integrals_map) call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read') end