modified the doc
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@ -26,6 +26,7 @@
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users_guide/excited_states
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users_guide/natural_orbitals
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users_guide/plugins
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users_guide/qp_plugins
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users_guide/index
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@ -39,6 +39,60 @@ Providers
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---------
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.. c:var:: one_body_dm_alpha_ao_for_dft
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.. code:: text
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double precision, allocatable :: one_body_dm_alpha_ao_for_dft (ao_num,ao_num,N_states)
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double precision, allocatable :: one_body_dm_beta_ao_for_dft (ao_num,ao_num,N_states)
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File: :file:`density_for_dft.irp.f`
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one body density matrix on the AO basis based on one_body_dm_mo_alpha_for_dft
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.. c:var:: one_body_dm_average_mo_for_dft
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.. code:: text
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double precision, allocatable :: one_body_dm_average_mo_for_dft (mo_num,mo_num)
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File: :file:`density_for_dft.irp.f`
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.. c:var:: one_body_dm_beta_ao_for_dft
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.. code:: text
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double precision, allocatable :: one_body_dm_alpha_ao_for_dft (ao_num,ao_num,N_states)
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double precision, allocatable :: one_body_dm_beta_ao_for_dft (ao_num,ao_num,N_states)
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File: :file:`density_for_dft.irp.f`
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one body density matrix on the AO basis based on one_body_dm_mo_alpha_for_dft
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.. c:var:: one_body_dm_mo_alpha_for_dft
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.. code:: text
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double precision, allocatable :: one_body_dm_mo_alpha_for_dft (mo_num,mo_num,N_states)
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File: :file:`density_for_dft.irp.f`
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density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density
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.. c:var:: one_body_dm_mo_alpha_one_det
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.. code:: text
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@ -53,6 +107,19 @@ Providers
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.. c:var:: one_body_dm_mo_beta_for_dft
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.. code:: text
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double precision, allocatable :: one_body_dm_mo_beta_for_dft (mo_num,mo_num,N_states)
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File: :file:`density_for_dft.irp.f`
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density matrix for beta electrons in the MO basis used for all DFT calculations based on the density
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.. c:var:: one_body_dm_mo_beta_one_det
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.. code:: text
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@ -67,6 +134,19 @@ Providers
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.. c:var:: one_body_dm_mo_for_dft
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.. code:: text
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double precision, allocatable :: one_body_dm_mo_for_dft (mo_num,mo_num,N_states)
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File: :file:`density_for_dft.irp.f`
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.. c:var:: one_e_dm_alpha_ao_for_dft
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.. code:: text
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@ -550,6 +550,196 @@ Providers
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.. c:var:: one_body_dm_ao_alpha
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.. code:: text
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double precision, allocatable :: one_body_dm_ao_alpha (ao_num,ao_num)
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double precision, allocatable :: one_body_dm_ao_beta (ao_num,ao_num)
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File: :file:`density_matrix.irp.f`
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One body density matrix on the |AO| basis : :math:`\rho_{AO}(\alpha), \rho_{AO}(\beta)` .
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.. c:var:: one_body_dm_ao_beta
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.. code:: text
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double precision, allocatable :: one_body_dm_ao_alpha (ao_num,ao_num)
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double precision, allocatable :: one_body_dm_ao_beta (ao_num,ao_num)
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File: :file:`density_matrix.irp.f`
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One body density matrix on the |AO| basis : :math:`\rho_{AO}(\alpha), \rho_{AO}(\beta)` .
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.. c:var:: one_body_dm_dagger_mo_spin_index
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.. code:: text
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double precision, allocatable :: one_body_dm_dagger_mo_spin_index (mo_num,mo_num,N_states,2)
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File: :file:`density_matrix.irp.f`
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.. c:var:: one_body_dm_mo
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.. code:: text
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double precision, allocatable :: one_body_dm_mo (mo_num,mo_num)
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File: :file:`density_matrix.irp.f`
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One-body density matrix
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.. c:var:: one_body_dm_mo_alpha
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.. code:: text
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double precision, allocatable :: one_body_dm_mo_alpha (mo_num,mo_num,N_states)
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double precision, allocatable :: one_body_dm_mo_beta (mo_num,mo_num,N_states)
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File: :file:`density_matrix.irp.f`
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:math:`\alpha` and :math:`\beta` one-body density matrix for each state
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.. c:var:: one_body_dm_mo_alpha_average
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.. code:: text
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double precision, allocatable :: one_body_dm_mo_alpha_average (mo_num,mo_num)
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double precision, allocatable :: one_body_dm_mo_beta_average (mo_num,mo_num)
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File: :file:`density_matrix.irp.f`
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:math:`\alpha` and :math:`\beta` one-body density matrix for each state
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.. c:var:: one_body_dm_mo_beta
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.. code:: text
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double precision, allocatable :: one_body_dm_mo_alpha (mo_num,mo_num,N_states)
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double precision, allocatable :: one_body_dm_mo_beta (mo_num,mo_num,N_states)
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File: :file:`density_matrix.irp.f`
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:math:`\alpha` and :math:`\beta` one-body density matrix for each state
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.. c:var:: one_body_dm_mo_beta_average
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.. code:: text
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double precision, allocatable :: one_body_dm_mo_alpha_average (mo_num,mo_num)
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double precision, allocatable :: one_body_dm_mo_beta_average (mo_num,mo_num)
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File: :file:`density_matrix.irp.f`
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:math:`\alpha` and :math:`\beta` one-body density matrix for each state
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.. c:var:: one_body_dm_mo_diff
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.. code:: text
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double precision, allocatable :: one_body_dm_mo_diff (mo_num,mo_num,2:N_states)
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File: :file:`density_matrix.irp.f`
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Difference of the one-body density matrix with respect to the ground state
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.. c:var:: one_body_dm_mo_spin_index
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.. code:: text
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double precision, allocatable :: one_body_dm_mo_spin_index (mo_num,mo_num,N_states,2)
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File: :file:`density_matrix.irp.f`
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.. c:var:: one_body_single_double_dm_mo_alpha
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.. code:: text
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double precision, allocatable :: one_body_single_double_dm_mo_alpha (mo_num,mo_num)
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double precision, allocatable :: one_body_single_double_dm_mo_beta (mo_num,mo_num)
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File: :file:`density_matrix.irp.f`
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:math:`\alpha` and :math:`\beta` one-body density matrix for each state
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.. c:var:: one_body_single_double_dm_mo_beta
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.. code:: text
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double precision, allocatable :: one_body_single_double_dm_mo_alpha (mo_num,mo_num)
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double precision, allocatable :: one_body_single_double_dm_mo_beta (mo_num,mo_num)
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File: :file:`density_matrix.irp.f`
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:math:`\alpha` and :math:`\beta` one-body density matrix for each state
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.. c:var:: one_body_spin_density_ao
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.. code:: text
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double precision, allocatable :: one_body_spin_density_ao (ao_num,ao_num)
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File: :file:`density_matrix.irp.f`
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One body spin density matrix on the |AO| basis : :math:`\rho_{AO}(\alpha) - \rho_{AO}(\beta)`
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.. c:var:: one_body_spin_density_mo
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.. code:: text
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double precision, allocatable :: one_body_spin_density_mo (mo_num,mo_num)
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File: :file:`density_matrix.irp.f`
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:math:`\rho(\alpha) - \rho(\beta)`
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.. c:var:: one_e_dm_ao_alpha
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.. code:: text
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@ -3245,20 +3435,6 @@ Subroutines / functions
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.. c:function:: pouet
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.. code:: text
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subroutine pouet
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File: :file:`test.irp.f`
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.. c:function:: pull_pt2
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.. code:: text
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@ -3579,6 +3755,20 @@ Subroutines / functions
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.. c:function:: test_det
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.. code:: text
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subroutine test_det
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File: :file:`test_det.irp.f`
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.. c:function:: u_0_s2_u_0
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.. code:: text
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@ -195,6 +195,126 @@ Providers
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.. c:var:: one_body_dm_alpha_at_r
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.. code:: text
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double precision, allocatable :: one_body_dm_alpha_at_r (n_points_final_grid,N_states)
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double precision, allocatable :: one_body_dm_beta_at_r (n_points_final_grid,N_states)
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File: :file:`dm_in_r.irp.f`
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one_body_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate) one_body_dm_beta_at_r(i,istate) = n_beta(r_i,istate) where r_i is the ith point of the grid and istate is the state number
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.. c:var:: one_body_dm_beta_at_r
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.. code:: text
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double precision, allocatable :: one_body_dm_alpha_at_r (n_points_final_grid,N_states)
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double precision, allocatable :: one_body_dm_beta_at_r (n_points_final_grid,N_states)
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File: :file:`dm_in_r.irp.f`
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one_body_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate) one_body_dm_beta_at_r(i,istate) = n_beta(r_i,istate) where r_i is the ith point of the grid and istate is the state number
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.. c:var:: one_body_grad_2_dm_alpha_at_r
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.. code:: text
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double precision, allocatable :: one_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
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double precision, allocatable :: one_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
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double precision, allocatable :: one_body_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
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double precision, allocatable :: one_body_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
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File: :file:`dm_in_r.irp.f`
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one_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) one_body_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
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.. c:var:: one_body_grad_2_dm_beta_at_r
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.. code:: text
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double precision, allocatable :: one_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
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double precision, allocatable :: one_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
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double precision, allocatable :: one_body_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
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double precision, allocatable :: one_body_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
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File: :file:`dm_in_r.irp.f`
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one_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) one_body_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
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.. c:var:: one_dm_alpha_in_r
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.. code:: text
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double precision, allocatable :: one_dm_alpha_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
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double precision, allocatable :: one_dm_beta_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
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File: :file:`dm_in_r.irp.f`
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.. c:var:: one_dm_and_grad_alpha_in_r
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.. code:: text
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double precision, allocatable :: one_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
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double precision, allocatable :: one_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
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double precision, allocatable :: one_body_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
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double precision, allocatable :: one_body_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
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File: :file:`dm_in_r.irp.f`
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one_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) one_body_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
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.. c:var:: one_dm_and_grad_beta_in_r
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.. code:: text
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double precision, allocatable :: one_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
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double precision, allocatable :: one_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
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double precision, allocatable :: one_body_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
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double precision, allocatable :: one_body_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
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File: :file:`dm_in_r.irp.f`
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one_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) one_body_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
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.. c:var:: one_dm_beta_in_r
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.. code:: text
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double precision, allocatable :: one_dm_alpha_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
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double precision, allocatable :: one_dm_beta_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
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File: :file:`dm_in_r.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_alpha_at_r
|
||||
|
||||
.. code:: text
|
||||
|
|
|
|||
|
|
@ -86,20 +86,6 @@ Subroutines / functions
|
|||
|
||||
|
||||
|
||||
.. c:function:: run
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine run
|
||||
|
||||
File: :file:`pt2.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: save_energy
|
||||
|
||||
.. code:: text
|
||||
|
|
|
|||
|
|
@ -200,7 +200,6 @@ Subroutines / functions
|
|||
|
||||
|
||||
|
||||
<<<<<<< HEAD
|
||||
.. c:function:: run
|
||||
|
||||
.. code:: text
|
||||
|
|
|
|||
|
|
@ -176,6 +176,23 @@ Providers
|
|||
|
||||
|
||||
|
||||
.. c:var:: one_electron_energy
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_electron_energy
|
||||
double precision :: one_electron_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
File: :file:`rs_ks_energy.irp.f`
|
||||
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: rs_ks_energy
|
||||
|
||||
.. code:: text
|
||||
|
|
@ -227,40 +244,6 @@ Providers
|
|||
|
||||
|
||||
|
||||
.. c:var:: trace_potential_xc
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_electron_energy
|
||||
double precision :: one_electron_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
File: :file:`rs_ks_energy.irp.f`
|
||||
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: two_electron_energy
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_electron_energy
|
||||
double precision :: one_electron_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
File: :file:`rs_ks_energy.irp.f`
|
||||
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
|
|
|||
|
|
@ -145,7 +145,7 @@ Subroutines / functions
|
|||
|
||||
programs that computes the one body density on the mo basis for alpha and beta electrons from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities.
|
||||
|
||||
Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read the density in a further calculation.
|
||||
Then, the global variable data_one_body_alpha_dm_mo and data_one_body_beta_dm_mo will automatically read the density in a further calculation.
|
||||
|
||||
This can be used to perform dampin on the density in RS-DFT calculation (see the density_for_dft module).
|
||||
|
||||
|
|
|
|||
|
|
@ -150,8 +150,8 @@ Index of Providers
|
|||
* :c:data:`damping_for_rs_dft`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_body_dm_alpha_mo`
|
||||
* :c:data:`data_one_body_dm_beta_mo`
|
||||
* :c:data:`data_one_body_alpha_dm_mo`
|
||||
* :c:data:`data_one_body_beta_dm_mo`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`davidson_criterion`
|
||||
|
|
@ -459,8 +459,36 @@ Index of Providers
|
|||
* :c:data:`nucl_num`
|
||||
* :c:data:`nucl_num_shell_aos`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`one_body_dm_alpha_ao_for_dft`
|
||||
* :c:data:`one_body_dm_alpha_at_r`
|
||||
* :c:data:`one_body_dm_ao_alpha`
|
||||
* :c:data:`one_body_dm_ao_beta`
|
||||
* :c:data:`one_body_dm_average_mo_for_dft`
|
||||
* :c:data:`one_body_dm_beta_ao_for_dft`
|
||||
* :c:data:`one_body_dm_beta_at_r`
|
||||
* :c:data:`one_body_dm_dagger_mo_spin_index`
|
||||
* :c:data:`one_body_dm_mo`
|
||||
* :c:data:`one_body_dm_mo_alpha`
|
||||
* :c:data:`one_body_dm_mo_alpha_average`
|
||||
* :c:data:`one_body_dm_mo_alpha_for_dft`
|
||||
* :c:data:`one_body_dm_mo_alpha_one_det`
|
||||
* :c:data:`one_body_dm_mo_beta`
|
||||
* :c:data:`one_body_dm_mo_beta_average`
|
||||
* :c:data:`one_body_dm_mo_beta_for_dft`
|
||||
* :c:data:`one_body_dm_mo_beta_one_det`
|
||||
* :c:data:`one_body_dm_mo_diff`
|
||||
* :c:data:`one_body_dm_mo_for_dft`
|
||||
* :c:data:`one_body_dm_mo_spin_index`
|
||||
* :c:data:`one_body_grad_2_dm_alpha_at_r`
|
||||
* :c:data:`one_body_grad_2_dm_beta_at_r`
|
||||
* :c:data:`one_body_single_double_dm_mo_alpha`
|
||||
* :c:data:`one_body_single_double_dm_mo_beta`
|
||||
* :c:data:`one_body_spin_density_ao`
|
||||
* :c:data:`one_body_spin_density_mo`
|
||||
* :c:data:`one_dm_alpha_in_r`
|
||||
* :c:data:`one_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`one_dm_and_grad_beta_in_r`
|
||||
* :c:data:`one_dm_beta_in_r`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_alpha_in_r`
|
||||
|
|
@ -488,6 +516,7 @@ Index of Providers
|
|||
* :c:data:`one_e_grad_2_dm_beta_at_r`
|
||||
* :c:data:`one_e_spin_density_ao`
|
||||
* :c:data:`one_e_spin_density_mo`
|
||||
* :c:data:`one_electron_energy`
|
||||
* :c:data:`only_expected_s2`
|
||||
* :c:data:`output_cpu_time_0`
|
||||
* :c:data:`output_wall_time_0`
|
||||
|
|
@ -1173,7 +1202,6 @@ Index of Subroutines/Functions
|
|||
* :c:func:`perturb_buffer_moller_plesset`
|
||||
* :c:func:`perturb_buffer_moller_plesset_general`
|
||||
* :c:func:`perturb_buffer_qdpt`
|
||||
* :c:func:`pouet`
|
||||
* :c:func:`primitive_value`
|
||||
* :c:func:`print_det`
|
||||
* :c:func:`print_e_conv`
|
||||
|
|
@ -1298,6 +1326,7 @@ Index of Subroutines/Functions
|
|||
* :c:func:`tamiser`
|
||||
* :c:func:`task_done_to_taskserver`
|
||||
* :c:func:`tasks_done_to_taskserver`
|
||||
* :c:func:`test_det`
|
||||
* :c:func:`testteethbuilding`
|
||||
* :c:func:`total_memory`
|
||||
* :c:func:`two_e_integrals_index`
|
||||
|
|
|
|||
|
|
@ -5,6 +5,8 @@ configure
|
|||
|
||||
.. program:: configure
|
||||
|
||||
Program that can either configure the compilations options and download/install external dependencies (see the installation description).
|
||||
|
||||
Usage
|
||||
-----
|
||||
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ Working with external plugins
|
|||
plugins need to be downloaded and installed in the ``$QP_ROOT/plugins``
|
||||
directory.
|
||||
|
||||
Plugins are usually hosted in external repositories. To dowload a plugin,
|
||||
Plugins are usually hosted in external repositories. To download a plugin,
|
||||
the remote repository needs to be downloaded, and the plugins of the
|
||||
repository can be selected for installation.
|
||||
|
||||
|
|
@ -47,5 +47,5 @@ To remove the module, run
|
|||
qp_plugins uninstall ext_module
|
||||
|
||||
|
||||
|
||||
For a more detailed explanation and an example, see :ref:`qp_plugins`.
|
||||
|
||||
|
|
|
|||
|
|
@ -96,7 +96,7 @@ Now let us install the plugin `rsdft_cipsi`:
|
|||
qp_plugins install rsdft_cipsi
|
||||
|
||||
This will link this directory to the |QP| which means that when the code will be compiled, this plugin will be compiled to and therefore
|
||||
all the executables/scripts contained in this module will be available.
|
||||
all the executables/scripts/input keywords contained in this module will be available as if there were part of the core of the |QP|.
|
||||
|
||||
|
||||
Then, to compile the new plugin, just recompile the |QP| as usual by going at the root of the |QP| directory:
|
||||
|
|
@ -106,4 +106,5 @@ Then, to compile the new plugin, just recompile the |QP| as usual by going at th
|
|||
cd $QP_ROOT
|
||||
ninja
|
||||
|
||||
Then, when executing
|
||||
Then, if you go back to the plugin directory you just installed, you should see all the executables/scripts which have been created and
|
||||
which are now available with the `qp_run` command.
|
||||
|
|
|
|||
Loading…
Reference in New Issue