diff --git a/TODO b/TODO index 734ed083..046510ed 100644 --- a/TODO +++ b/TODO @@ -75,4 +75,6 @@ Davidson Diagonalization ------------------------ Not enough memory: aborting in davidson_diag_hjj_sjj ->>>>>>> 94bacff2d093aa9b32c653ab59bcdb79d13f3264 + + +qp man does not find the programs in external plugins diff --git a/ocaml/.gitignore b/ocaml/.gitignore index 74e83c02..228bb7f6 100644 --- a/ocaml/.gitignore +++ b/ocaml/.gitignore @@ -9,12 +9,13 @@ Input_ao_two_e_erf_ints.ml Input_ao_two_e_ints.ml Input_auto_generated.ml Input_becke_numerical_grid.ml -Input_champ.ml Input_davidson.ml Input_density_for_dft.ml Input_determinants.ml Input_dft_keywords.ml Input_dressing.ml +Input_firth_order_der.ml +Input_ijkl_ints_in_r3.ml Input_mo_one_e_ints.ml Input_mo_two_e_erf_ints.ml Input_mo_two_e_ints.ml @@ -22,7 +23,6 @@ Input_nuclei.ml Input_perturbation.ml Input_pseudo.ml Input_scf_utils.ml -Input_variance.ml qp_create_ezfio qp_create_ezfio.native qp_edit diff --git a/src/dft_utils_in_r/dm_in_r.irp.f b/src/dft_utils_in_r/dm_in_r.irp.f index 8d277453..774061cf 100644 --- a/src/dft_utils_in_r/dm_in_r.irp.f +++ b/src/dft_utils_in_r/dm_in_r.irp.f @@ -93,7 +93,6 @@ end grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num) grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num) grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num) - grad_dm_a *= 2.d0 ! aos_grad_array_bis = \rho_ao * aos_grad_array ! beta density @@ -104,9 +103,10 @@ end grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num) grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num) grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num) - grad_dm_b *= 2.d0 ! aos_grad_array_bis = \rho_ao * aos_grad_array enddo + grad_dm_a *= 2.d0 + grad_dm_b *= 2.d0 end BEGIN_PROVIDER [double precision, one_e_dm_alpha_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ] diff --git a/src/tools/NEED b/src/tools/NEED index 98afd7a1..c07c9109 100644 --- a/src/tools/NEED +++ b/src/tools/NEED @@ -1,3 +1,4 @@ fci mo_two_e_erf_ints aux_quantities +hartree_fock diff --git a/src/tools/sort_by_fock_energies.irp.f b/src/tools/sort_by_fock_energies.irp.f new file mode 100644 index 00000000..89b30780 --- /dev/null +++ b/src/tools/sort_by_fock_energies.irp.f @@ -0,0 +1,32 @@ +program sort_by_fock_energies + BEGIN_DOC +! programs that save the current mos ordered by Diagonal element of the Fock operator. +! +! Warning : the Fock operator, and therefore its matrix elements, depends on the occupancy. + END_DOC + implicit none + integer :: i,j,k + integer, allocatable :: iorder(:) + double precision, allocatable :: fock_energies_tmp(:), new_mo_coef(:,:) + allocate(iorder(mo_num), fock_energies_tmp(mo_num),new_mo_coef(ao_num,mo_num)) + do i = 1, mo_num + fock_energies_tmp(i) = Fock_matrix_diag_mo(i) + print*,'fock_energies_tmp(i) = ',fock_energies_tmp(i) + iorder(i) = i + enddo + print*,'' + print*,'Sorting by Fock energies' + print*,'' + call dsort(fock_energies_tmp,iorder,mo_num) + do i = 1, mo_num + k = iorder(i) + print*,'fock_energies_new(i) = ',fock_energies_tmp(i) + do j = 1, ao_num + new_mo_coef(j,i) = mo_coef(j,k) + enddo + enddo + mo_coef = new_mo_coef + touch mo_coef + call save_mos + +end diff --git a/src/tools/swap_mos.irp.f b/src/tools/swap_mos.irp.f new file mode 100644 index 00000000..80a29965 --- /dev/null +++ b/src/tools/swap_mos.irp.f @@ -0,0 +1,14 @@ +program swap_mos + implicit none + integer :: i,j, i1, i2 + double precision :: x + print *, 'MOs to swap?' + read(*,*) i1, i2 + do i=1,ao_num + x = mo_coef(i,i1) + mo_coef(i,i1) = mo_coef(i,i2) + mo_coef(i,i2) = x + enddo + call save_mos + +end