diff --git a/devel/import_integrals/export_integrals_mo.irp.f b/devel/import_integrals/export_integrals_mo.irp.f index 20f2ac9..be0d558 100644 --- a/devel/import_integrals/export_integrals_mo.irp.f +++ b/devel/import_integrals/export_integrals_mo.irp.f @@ -1,4 +1,5 @@ program export_integrals_mo + PROVIDE mo_two_e_integrals_in_map call run end @@ -53,7 +54,8 @@ subroutine run integer :: n_integrals integer(key_kind) :: idx - double precision, external :: get_two_e_integral + double precision, external :: mo_two_e_integral + allocate (A(mo_num,mo_num)) call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion) @@ -66,9 +68,10 @@ subroutine run iunit = getunitandopen('W_mo.qp','w') do l=1,mo_num do k=1,mo_num - do j=1,mo_num - do i=1,mo_num - integral = get_two_e_integral(i,j,k,l,mo_integrals_map) + do j=l,mo_num + do i=k,mo_num + if (i==j .and. kmo_num) then print *, i - stop 'i out of bounds in Hmo.qp' + stop 'i out of bounds in H_mo.qp' endif if (j<0 .or. j>mo_num) then print *, j - stop 'j out of bounds in Hmo.qp' + stop 'j out of bounds in H_mo.qp' endif A(i,j) = integral enddo @@ -83,22 +84,27 @@ subroutine run close(iunit) call ezfio_set_mo_one_e_ints_mo_one_e_integrals(A) call ezfio_set_mo_one_e_ints_io_mo_one_e_integrals('Read') + call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('None') + call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('None') + call ezfio_set_mo_one_e_ints_io_mo_integrals_n_e('None') else + call ezfio_set_mo_one_e_ints_io_mo_one_e_integrals('None') + A = 0.d0 i = 1 j = 1 - iunit = getunitandopen('Tmo.qp','r') + iunit = getunitandopen('T_mo.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' + stop 'i out of bounds in T_mo.qp' endif if (j<0 .or. j>mo_num) then print *, j - stop 'j out of bounds in Tmo.qp' + stop 'j out of bounds in T_mo.qp' endif A(i,j) = integral enddo @@ -110,16 +116,16 @@ subroutine run A = 0.d0 i = 1 j = 1 - iunit = getunitandopen('Pmo.qp','r') + iunit = getunitandopen('P_mo.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' + stop 'i out of bounds in P_mo.qp' endif if (j<0 .or. j>mo_num) then print *, j - stop 'j out of bounds in Pmo.qp' + stop 'j out of bounds in P_mo.qp' endif A(i,j) = integral enddo @@ -131,16 +137,16 @@ subroutine run A = 0.d0 i = 1 j = 1 - iunit = getunitandopen('Vmo.qp','r') + iunit = getunitandopen('V_mo.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' + stop 'i out of bounds in V_mo.qp' endif if (j<0 .or. j>mo_num) then print *, j - stop 'j out of bounds in Vmo.qp' + stop 'j out of bounds in V_mo.qp' endif A(i,j) = integral enddo @@ -154,7 +160,7 @@ subroutine run ! Two-electron integrals - iunit = getunitandopen('Wmo.qp','r') + iunit = getunitandopen('W_mo.qp','r') n_integrals=0 i = 1 j = 1 @@ -165,26 +171,25 @@ subroutine run 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' + stop 'i out of bounds in W_mo.qp' endif if (j<0 .or. j>mo_num) then print *, j - stop 'j out of bounds in Wmo.qp' + stop 'j out of bounds in W_mo.qp' endif if (k<0 .or. k>mo_num) then print *, k - stop 'k out of bounds in Wmo.qp' + stop 'k out of bounds in W_mo.qp' endif if (l<0 .or. l>mo_num) then print *, l - stop 'l out of bounds in Wmo.qp' + stop 'l out of bounds in W_mo.qp' endif n_integrals += 1 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, & - real(mo_integrals_threshold,integral_kind)) + call map_append(mo_integrals_map, buffer_i, buffer_values, n_integrals) n_integrals = 0 endif enddo @@ -192,13 +197,15 @@ subroutine run close(iunit) if (n_integrals > 0) then - call insert_into_mo_integrals_map(n_integrals, buffer_i, buffer_values, & - real(mo_integrals_threshold,integral_kind)) + call map_append(mo_integrals_map, buffer_i, buffer_values, n_integrals) endif + call map_sort(mo_integrals_map) call map_unique(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') end + + diff --git a/devel/svdwf/Evar_TruncSVD.irp.f b/devel/svdwf/Evar_TruncSVD.irp.f index 3476d0d..62befde 100644 --- a/devel/svdwf/Evar_TruncSVD.irp.f +++ b/devel/svdwf/Evar_TruncSVD.irp.f @@ -43,7 +43,7 @@ subroutine run r1(:,1) = r1(:,1) * dcos(dtwo_pi*r1(:,2)) do k=1,N_det i = psi_bilinear_matrix_rows(k) - j = psi_bilinear_matrix_columns(k) + j = psi_bilinear_matrix_columns(k) Z(i,l) = Z(i,l) + psi_bilinear_matrix_values(k,1) * r1(k,1) enddo enddo