diff --git a/devel/import_integrals/import_integrals_ao.irp.f b/devel/import_integrals/import_integrals_ao.irp.f index 140103b..fcc4155 100644 --- a/devel/import_integrals/import_integrals_ao.irp.f +++ b/devel/import_integrals/import_integrals_ao.irp.f @@ -53,7 +53,7 @@ subroutine run close(iunit) if (A(1,1) /= huge(1.d0)) then call ezfio_set_nuclei_nuclear_repulsion(A(1,1)) - call ezfio_set_nuclei_io_nuclear_repulsion("Read") + call ezfio_set_nuclei_io_nuclear_repulsion('Read') endif A = 0.d0 @@ -65,7 +65,7 @@ subroutine run 10 continue close(iunit) call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(A(1:ao_num, 1:ao_num)) - call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic("Read") + call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic('Read') A = 0.d0 iunit = getunitandopen('S.qp','r') @@ -76,7 +76,7 @@ subroutine run 11 continue close(iunit) call ezfio_set_ao_one_e_ints_ao_integrals_overlap(A(1:ao_num, 1:ao_num)) - call ezfio_set_ao_one_e_ints_io_ao_integrals_overlap("Read") + call ezfio_set_ao_one_e_ints_io_ao_integrals_overlap('Read') A = 0.d0 iunit = getunitandopen('P.qp','r') @@ -87,7 +87,7 @@ subroutine run 14 continue close(iunit) call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A(1:ao_num,1:ao_num)) - call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo("Read") + call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo('Read') A = 0.d0 iunit = getunitandopen('V.qp','r') @@ -98,7 +98,7 @@ subroutine run 12 continue close(iunit) call ezfio_set_ao_one_e_ints_ao_integrals_e_n(A(1:ao_num, 1:ao_num)) - call ezfio_set_ao_one_e_ints_io_ao_integrals_e_n("Read") + call ezfio_set_ao_one_e_ints_io_ao_integrals_e_n('Read') allocate(buffer_i(ao_num**3), buffer_values(ao_num**3)) iunit = getunitandopen('W.qp','r') diff --git a/devel/import_integrals/import_integrals_mo.irp.f b/devel/import_integrals/import_integrals_mo.irp.f index 245a44f..3129bc3 100644 --- a/devel/import_integrals/import_integrals_mo.irp.f +++ b/devel/import_integrals/import_integrals_mo.irp.f @@ -1,4 +1,5 @@ program import_integrals_mo + PROVIDE mo_num call run end @@ -39,8 +40,7 @@ subroutine run integer(key_kind), allocatable :: buffer_i(:) real(integral_kind), allocatable :: buffer_values(:) - call ezfio_set_mo_basis_mo_num(mo_num) - + allocate(buffer_i(mo_num**3), buffer_values(mo_num**3)) allocate (A(mo_num,mo_num)) A(1,1) = huge(1.d0) @@ -50,53 +50,93 @@ subroutine run close(iunit) if (A(1,1) /= huge(1.d0)) then call ezfio_set_nuclei_nuclear_repulsion(A(1,1)) - call ezfio_set_nuclei_io_nuclear_repulsion("Read") + call ezfio_set_nuclei_io_nuclear_repulsion('Read') endif A = 0.d0 iunit = getunitandopen('Tmo.qp','r') do read (iunit,*,end=10) i,j, integral + if (i<0 .or. i>mo_num) then + print *, i + stop 'i out of bounds in Tmo.qp' + endif + if (j<0 .or. j>mo_num) then + print *, j + stop 'j out of bounds in Tmo.qp' + endif A(i,j) = integral enddo 10 continue close(iunit) - call ezfio_set_mo_one_e_ints_mo_integrals_kinetic(A(1:mo_num, 1:mo_num)) - call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic("Read") + call ezfio_set_mo_one_e_ints_mo_integrals_kinetic(A) + call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('Read') A = 0.d0 iunit = getunitandopen('Pmo.qp','r') do read (iunit,*,end=14) i,j, integral + if (i<0 .or. i>mo_num) then + print *, i + stop 'i out of bounds in Pmo.qp' + endif + if (j<0 .or. j>mo_num) then + print *, j + stop 'j out of bounds in Pmo.qp' + endif A(i,j) = integral enddo 14 continue close(iunit) - call ezfio_set_mo_one_e_ints_mo_integrals_pseudo(A(1:mo_num,1:mo_num)) - call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo("Read") + call ezfio_set_mo_one_e_ints_mo_integrals_pseudo(A) + call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('Read') A = 0.d0 iunit = getunitandopen('Vmo.qp','r') do read (iunit,*,end=12) i,j, integral + if (i<0 .or. i>mo_num) then + print *, i + stop 'i out of bounds in Vmo.qp' + endif + if (j<0 .or. j>mo_num) then + print *, j + stop 'j out of bounds in Vmo.qp' + endif A(i,j) = integral enddo 12 continue close(iunit) - call ezfio_set_mo_one_e_ints_mo_integrals_e_n(A(1:mo_num, 1:mo_num)) - call ezfio_set_mo_one_e_ints_io_mo_integrals_e_n("Read") + call ezfio_set_mo_one_e_ints_mo_integrals_e_n(A) + call ezfio_set_mo_one_e_ints_io_mo_integrals_e_n('Read') - allocate(buffer_i(mo_num**3), buffer_values(mo_num**3)) iunit = getunitandopen('Wmo.qp','r') n_integrals=0 buffer_values = 0.d0 do read (iunit,*,end=13) i,j,k,l, integral + if (i<0 .or. i>mo_num) then + print *, i + stop 'i out of bounds in Wmo.qp' + endif + if (j<0 .or. j>mo_num) then + print *, j + stop 'j out of bounds in Wmo.qp' + endif + if (k<0 .or. k>mo_num) then + print *, k + stop 'k out of bounds in Wmo.qp' + endif + if (l<0 .or. l>mo_num) then + print *, l + stop 'l out of bounds in Wmo.qp' + endif n_integrals += 1 - call two_e_integrals_index(i, j, k, l, buffer_i(n_integrals) ) + call mo_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_mo_integrals_map(n_integrals,buffer_i,buffer_values) + call insert_into_mo_integrals_map(n_integrals, buffer_i, buffer_values, & + real(mo_integrals_threshold,integral_kind)) n_integrals = 0 endif enddo @@ -104,11 +144,11 @@ subroutine run close(iunit) if (n_integrals > 0) then - call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_values) + call insert_into_mo_integrals_map(n_integrals, buffer_i, buffer_values, & + real(mo_integrals_threshold,integral_kind)) endif - call map_sort(mo_integrals_map) - call map_unique(mo_integrals_map) + call map_merge(mo_integrals_map) call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map) call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('Read')