LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity

bug fixed in dev-lct

Browse Source
This commit is contained in:
Emmanuel Giner 2019-03-12 16:27:48 +01:00
parent 8705a7d5f7
commit e124406413
2 changed files with 3 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
ocaml/.gitignore vendored
View File

@ -15,6 +15,7 @@ Input_determinants.ml
Input_dft_keywords.ml Input_dft_keywords.ml
Input_dft_mu_of_r.ml Input_dft_mu_of_r.ml
Input_dressing.ml Input_dressing.ml
Input_firth_order_der.ml
Input_ijkl_ints_in_r3.ml Input_ijkl_ints_in_r3.ml
Input_mo_one_e_ints.ml Input_mo_one_e_ints.ml
Input_mo_two_e_erf_ints.ml Input_mo_two_e_erf_ints.ml

4
src/dft_utils_in_r/dm_in_r.irp.f
View File

@ -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(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(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(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 ! aos_grad_array_bis = \rho_ao * aos_grad_array
! beta density ! 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(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(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(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 ! aos_grad_array_bis = \rho_ao * aos_grad_array
enddo enddo
grad_dm_a *= 2.d0
grad_dm_b *= 2.d0
end end
BEGIN_PROVIDER [double precision, one_e_dm_alpha_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ] BEGIN_PROVIDER [double precision, one_e_dm_alpha_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ]