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Merge pull request #25 from QuantumPackage/dev-lct

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Bug fix in gradients of density for multi state
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Anthony Scemama 2019-03-12 18:52:40 +01:00 committed by GitHub
commit c4e385a2f7
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2 changed files with 4 additions and 2 deletions
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2
ocaml/.gitignore vendored
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@ -14,6 +14,8 @@ 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

4
src/dft_utils_in_r/dm_in_r.irp.f
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@ -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) ]