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added the definition of the input density in the AO basis
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@ -24,3 +24,17 @@ type: double precision
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size: (mo_basis.mo_num,mo_basis.mo_num,determinants.n_states)
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size: (mo_basis.mo_num,mo_basis.mo_num,determinants.n_states)
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[data_one_e_dm_alpha_ao]
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interface: ezfio, provider
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doc: Alpha one body density matrix on the |AO| basis computed with the wave function
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type: double precision
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size: (ao_basis.ao_num,ao_basis.ao_num,determinants.n_states)
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[data_one_e_dm_beta_ao]
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interface: ezfio, provider
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doc: Beta one body density matrix on the |AO| basis computed with the wave function
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type: double precision
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size: (ao_basis.ao_num,ao_basis.ao_num,determinants.n_states)
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@ -9,6 +9,8 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_alpha_for_dft, (mo_num,mo_num, N_s
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one_e_dm_mo_alpha_for_dft = data_one_e_dm_alpha_mo + damping_for_rs_dft * delta_alpha
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one_e_dm_mo_alpha_for_dft = data_one_e_dm_alpha_mo + damping_for_rs_dft * delta_alpha
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else if (density_for_dft .EQ. "input_density")then
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else if (density_for_dft .EQ. "input_density")then
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one_e_dm_mo_alpha_for_dft = data_one_e_dm_alpha_mo
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one_e_dm_mo_alpha_for_dft = data_one_e_dm_alpha_mo
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else if (density_for_dft .EQ. "input_density_ao")then
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call ao_to_mo(data_one_e_dm_alpha_mo,size(data_one_e_dm_alpha_mo,1),one_e_dm_mo_alpha_for_dft,size(one_e_dm_mo_alpha_for_dft,1))
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else if (density_for_dft .EQ. "WFT")then
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else if (density_for_dft .EQ. "WFT")then
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provide mo_coef
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provide mo_coef
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one_e_dm_mo_alpha_for_dft = one_e_dm_mo_alpha
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one_e_dm_mo_alpha_for_dft = one_e_dm_mo_alpha
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@ -58,6 +60,8 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_st
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one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo + damping_for_rs_dft * delta_beta
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one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo + damping_for_rs_dft * delta_beta
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else if (density_for_dft .EQ. "input_density")then
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else if (density_for_dft .EQ. "input_density")then
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one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo
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one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo
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else if (density_for_dft .EQ. "input_density_ao")then
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call ao_to_mo(data_one_e_dm_beta_mo,size(data_one_e_dm_beta_mo,1),one_e_dm_mo_beta_for_dft,size(one_e_dm_mo_beta_for_dft,1))
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else if (density_for_dft .EQ. "WFT")then
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else if (density_for_dft .EQ. "WFT")then
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provide mo_coef
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provide mo_coef
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one_e_dm_mo_beta_for_dft = one_e_dm_mo_beta
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one_e_dm_mo_beta_for_dft = one_e_dm_mo_beta
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@ -119,6 +123,11 @@ END_PROVIDER
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one_e_dm_alpha_ao_for_dft = 0.d0
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one_e_dm_alpha_ao_for_dft = 0.d0
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one_e_dm_beta_ao_for_dft = 0.d0
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one_e_dm_beta_ao_for_dft = 0.d0
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if (density_for_dft .EQ. "input_density_ao")then
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one_e_dm_alpha_ao_for_dft = data_one_e_dm_alpha_ao
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one_e_dm_beta_ao_for_dft = data_one_e_dm_beta_ao
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else
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do istate = 1, N_states
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do istate = 1, N_states
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call mo_to_ao_no_overlap( one_e_dm_mo_alpha_for_dft(1,1,istate), &
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call mo_to_ao_no_overlap( one_e_dm_mo_alpha_for_dft(1,1,istate), &
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size(one_e_dm_mo_alpha_for_dft,1), &
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size(one_e_dm_mo_alpha_for_dft,1), &
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@ -129,6 +138,7 @@ END_PROVIDER
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one_e_dm_beta_ao_for_dft(1,1,istate), &
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one_e_dm_beta_ao_for_dft(1,1,istate), &
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size(one_e_dm_beta_ao_for_dft,1) )
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size(one_e_dm_beta_ao_for_dft,1) )
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enddo
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enddo
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endif
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END_PROVIDER
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END_PROVIDER
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@ -1,15 +1,15 @@
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program save_one_e_dm
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program save_one_e_dm
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Program that computes the one body density on the |MO| basis
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! Program that computes the one body density on the |MO| and |AO| basis
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! for $\alpha$ and $\beta$ electrons from the wave function
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! for $\alpha$ and $\beta$ electrons from the wave function
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! stored in the |EZFIO| directory, and then saves it into the
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! stored in the |EZFIO| directory, and then saves it into the
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! :ref:`module_aux_quantities`.
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! :ref:`module_aux_quantities`.
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!
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!
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! Then, the global variable :option:`aux_quantities data_one_e_dm_alpha_mo`
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! Then, the global variable :option:`aux_quantities data_one_e_dm_alpha_mo`
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! and :option:`aux_quantities data_one_e_dm_beta_mo` will automatically
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! and :option:`aux_quantities data_one_e_dm_beta_mo` (and the corresponding for |AO|)
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! read this density in the next calculation. This can be used to perform
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! will automatically ! read this density in the next calculation.
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! damping on the density in |RSDFT| calculations (see
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! This can be used to perform damping on the density in |RSDFT| calculations (see
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! :ref:`module_density_for_dft`).
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! :ref:`module_density_for_dft`).
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END_DOC
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END_DOC
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read_wf = .True.
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read_wf = .True.
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@ -25,4 +25,6 @@ subroutine routine_save_one_e_dm
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END_DOC
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END_DOC
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call ezfio_set_aux_quantities_data_one_e_dm_alpha_mo(one_e_dm_mo_alpha)
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call ezfio_set_aux_quantities_data_one_e_dm_alpha_mo(one_e_dm_mo_alpha)
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call ezfio_set_aux_quantities_data_one_e_dm_beta_mo(one_e_dm_mo_beta)
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call ezfio_set_aux_quantities_data_one_e_dm_beta_mo(one_e_dm_mo_beta)
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call ezfio_set_aux_quantities_data_one_e_dm_alpha_ao(one_e_dm_ao_alpha)
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call ezfio_set_aux_quantities_data_one_e_dm_beta_ao(one_e_dm_ao_beta)
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end
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end
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