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Merge pull request #25 from QuantumPackage/dev-lct
Bug fix in gradients of density for multi state
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ocaml/.gitignore
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@ -14,6 +14,8 @@ Input_density_for_dft.ml
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Input_determinants.ml
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Input_dft_keywords.ml
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Input_dressing.ml
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Input_firth_order_der.ml
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Input_ijkl_ints_in_r3.ml
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Input_mo_one_e_ints.ml
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Input_mo_two_e_erf_ints.ml
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Input_mo_two_e_ints.ml
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@ -93,7 +93,6 @@ end
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grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
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grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
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grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
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grad_dm_a *= 2.d0
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! aos_grad_array_bis = \rho_ao * aos_grad_array
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! beta density
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@ -104,9 +103,10 @@ end
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grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
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grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
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grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
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grad_dm_b *= 2.d0
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! aos_grad_array_bis = \rho_ao * aos_grad_array
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enddo
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grad_dm_a *= 2.d0
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grad_dm_b *= 2.d0
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end
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BEGIN_PROVIDER [double precision, one_e_dm_alpha_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ]
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