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2026a1d11f
@ -46,7 +46,7 @@ Requirements
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- `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
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- |OCaml| compiler with |OPAM| package manager
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- `Bubblewrap <https://github.com/projectatomic/bubblewrap>`_ : Sandboxing tool required by Opam
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- `libcap <https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git>`_ : POSIX capabilities required by Bubblewrap
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- `libcap https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git`_ : POSIX capabilities required by Bubblewrap
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- |Ninja| : a parallel build system
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@ -176,7 +176,6 @@ Providers
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* :c:data:`ao_num`
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* :c:data:`ao_power`
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* :c:data:`ao_prim_num`
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* :c:data:`mu_erf`
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* :c:data:`n_pt_max_integrals`
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* :c:data:`nucl_coord`
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@ -215,7 +214,6 @@ Providers
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* :c:data:`ao_prim_num`
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* :c:data:`ezfio_filename`
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* :c:data:`io_ao_two_e_integrals_erf`
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* :c:data:`mu_erf`
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* :c:data:`n_pt_max_integrals`
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* :c:data:`nproc`
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* :c:data:`nucl_coord`
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@ -292,7 +290,6 @@ Subroutines / functions
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* :c:data:`ao_power`
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* :c:data:`ao_expo_ordered_transp`
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* :c:data:`ao_prim_num`
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* :c:data:`mu_erf`
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* :c:data:`ao_nucl`
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* :c:data:`nucl_coord`
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@ -1016,70 +1016,6 @@ Subroutines / functions
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* :c:func:`two_e_integrals_index`
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.. c:function:: get_ao_two_e_integrals_non_zero_jl:
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File : :file:`ao_two_e_ints/map_integrals.irp.f`
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.. code:: fortran
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subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out_val_index,non_zero_int)
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Gets multiple AO bi-electronic integral from the AO map .
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All non-zero i are retrieved for j,k,l fixed.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_map`
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* :c:data:`ao_overlap_abs`
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* :c:data:`ao_two_e_integral_schwartz`
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* :c:data:`ao_two_e_integrals_in_map`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`map_get`
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* :c:func:`two_e_integrals_index`
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.. c:function:: get_ao_two_e_integrals_non_zero_jl_from_list:
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File : :file:`ao_two_e_ints/map_integrals.irp.f`
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.. code:: fortran
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subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,sze_max,out_val,out_val_index,non_zero_int)
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Gets multiple AO two-electron integrals from the AO map .
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All non-zero i are retrieved for j,k,l fixed.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_map`
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* :c:data:`ao_overlap_abs`
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* :c:data:`ao_two_e_integral_schwartz`
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* :c:data:`ao_two_e_integrals_in_map`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`map_get`
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* :c:func:`two_e_integrals_index`
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.. c:function:: give_polynom_mult_center_x:
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@ -1307,8 +1243,6 @@ Subroutines / functions
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* :c:func:`get_ao_two_e_integral_erf`
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* :c:func:`get_ao_two_e_integrals_erf_non_zero`
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* :c:func:`get_ao_two_e_integrals_non_zero`
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* :c:func:`get_ao_two_e_integrals_non_zero_jl`
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* :c:func:`get_ao_two_e_integrals_non_zero_jl_from_list`
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* :c:func:`get_mo_two_e_integral_erf`
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* :c:func:`get_mo_two_e_integrals_coulomb_ii`
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* :c:func:`get_mo_two_e_integrals_erf`
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@ -93,12 +93,6 @@ EZFIO parameters
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Total number of grid points
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.. option:: thresh_grid
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threshold on the weight of a given grid point
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Default: 1.e-20
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Providers
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---------
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@ -216,7 +210,6 @@ Providers
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* :c:data:`n_points_final_grid`
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* :c:data:`n_points_radial_grid`
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* :c:data:`nucl_num`
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* :c:data:`thresh_grid`
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Needed by:
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@ -251,40 +244,6 @@ Providers
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* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
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.. c:var:: final_grid_points_per_atom
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File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f`
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.. code:: fortran
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double precision, allocatable :: final_grid_points_per_atom (3,n_pts_max_per_atom,nucl_num)
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double precision, allocatable :: final_weight_at_r_vector_per_atom (n_pts_max_per_atom,nucl_num)
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integer, allocatable :: index_final_points_per_atom (3,n_pts_max_per_atom,nucl_num)
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integer, allocatable :: index_final_points_per_atom_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`final_weight_at_r`
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* :c:data:`grid_points_per_atom`
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* :c:data:`n_points_radial_grid`
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* :c:data:`n_pts_per_atom`
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* :c:data:`nucl_num`
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* :c:data:`thresh_grid`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`aos_in_r_array_per_atom`
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.. c:var:: final_weight_at_r
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@ -304,10 +263,10 @@ Providers
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* :c:data:`alpha_knowles`
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* :c:data:`angular_quadrature_points`
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* :c:data:`grid_atomic_number`
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* :c:data:`grid_points_radial`
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* :c:data:`m_knowles`
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* :c:data:`n_points_radial_grid`
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* :c:data:`nucl_charge`
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* :c:data:`nucl_num`
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* :c:data:`weight_at_r`
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@ -317,9 +276,6 @@ Providers
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:columns: 3
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* :c:data:`final_grid_points`
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* :c:data:`final_grid_points_per_atom`
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* :c:data:`n_points_final_grid`
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* :c:data:`n_pts_per_atom`
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.. c:var:: final_weight_at_r_vector
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@ -353,7 +309,6 @@ Providers
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* :c:data:`n_points_final_grid`
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* :c:data:`n_points_radial_grid`
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* :c:data:`nucl_num`
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* :c:data:`thresh_grid`
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Needed by:
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@ -388,69 +343,6 @@ Providers
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* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
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.. c:var:: final_weight_at_r_vector_per_atom
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File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f`
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.. code:: fortran
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double precision, allocatable :: final_grid_points_per_atom (3,n_pts_max_per_atom,nucl_num)
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double precision, allocatable :: final_weight_at_r_vector_per_atom (n_pts_max_per_atom,nucl_num)
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integer, allocatable :: index_final_points_per_atom (3,n_pts_max_per_atom,nucl_num)
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integer, allocatable :: index_final_points_per_atom_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`final_weight_at_r`
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* :c:data:`grid_points_per_atom`
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* :c:data:`n_points_radial_grid`
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* :c:data:`n_pts_per_atom`
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* :c:data:`nucl_num`
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* :c:data:`thresh_grid`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`aos_in_r_array_per_atom`
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.. c:var:: grid_atomic_number
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File : :file:`becke_numerical_grid/atomic_number.irp.f`
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.. code:: fortran
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integer, allocatable :: grid_atomic_number (nucl_num)
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Atomic number used to adjust the grid
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Needs:
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||||
.. hlist::
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:columns: 3
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* :c:data:`nucl_charge`
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* :c:data:`nucl_num`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`final_weight_at_r`
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* :c:data:`grid_points_per_atom`
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.. c:var:: grid_points_per_atom
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@ -470,10 +362,10 @@ Providers
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* :c:data:`alpha_knowles`
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* :c:data:`angular_quadrature_points`
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* :c:data:`grid_atomic_number`
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* :c:data:`grid_points_radial`
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* :c:data:`m_knowles`
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* :c:data:`n_points_radial_grid`
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* :c:data:`nucl_charge`
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* :c:data:`nucl_coord`
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* :c:data:`nucl_num`
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@ -483,7 +375,6 @@ Providers
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:columns: 3
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* :c:data:`final_grid_points`
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* :c:data:`final_grid_points_per_atom`
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* :c:data:`one_e_dm_alpha_in_r`
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* :c:data:`weight_at_r`
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@ -548,7 +439,6 @@ Providers
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* :c:data:`n_points_final_grid`
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* :c:data:`n_points_radial_grid`
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* :c:data:`nucl_num`
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* :c:data:`thresh_grid`
|
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|
||||
Needed by:
|
||||
|
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@ -583,74 +473,6 @@ Providers
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||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
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|
||||
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.. c:var:: index_final_points_per_atom
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||||
|
||||
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File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f`
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||||
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.. code:: fortran
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double precision, allocatable :: final_grid_points_per_atom (3,n_pts_max_per_atom,nucl_num)
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double precision, allocatable :: final_weight_at_r_vector_per_atom (n_pts_max_per_atom,nucl_num)
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integer, allocatable :: index_final_points_per_atom (3,n_pts_max_per_atom,nucl_num)
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integer, allocatable :: index_final_points_per_atom_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
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|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
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:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
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||||
* :c:data:`grid_points_per_atom`
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* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`n_pts_per_atom`
|
||||
* :c:data:`nucl_num`
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||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
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:columns: 3
|
||||
|
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* :c:data:`aos_in_r_array_per_atom`
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|
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.. c:var:: index_final_points_per_atom_reverse
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||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f`
|
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|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points_per_atom (3,n_pts_max_per_atom,nucl_num)
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double precision, allocatable :: final_weight_at_r_vector_per_atom (n_pts_max_per_atom,nucl_num)
|
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integer, allocatable :: index_final_points_per_atom (3,n_pts_max_per_atom,nucl_num)
|
||||
integer, allocatable :: index_final_points_per_atom_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`n_pts_per_atom`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_reverse
|
||||
|
||||
|
||||
@ -682,7 +504,6 @@ Providers
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
@ -755,10 +576,8 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
@ -862,13 +681,11 @@ Providers
|
||||
|
||||
* :c:data:`angular_quadrature_points`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`grid_points_radial`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_grid_per_atom`
|
||||
* :c:data:`n_pts_per_atom`
|
||||
* :c:data:`one_e_dm_alpha_in_r`
|
||||
* :c:data:`weight_at_r`
|
||||
|
||||
@ -904,81 +721,15 @@ Providers
|
||||
|
||||
* :c:data:`angular_quadrature_points`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`grid_points_radial`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_grid_per_atom`
|
||||
* :c:data:`n_pts_per_atom`
|
||||
* :c:data:`one_e_dm_alpha_in_r`
|
||||
* :c:data:`weight_at_r`
|
||||
|
||||
|
||||
.. c:var:: n_pts_max_per_atom
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer, allocatable :: n_pts_per_atom (nucl_num)
|
||||
integer :: n_pts_max_per_atom
|
||||
|
||||
|
||||
Number of points which are non zero
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: n_pts_per_atom
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer, allocatable :: n_pts_per_atom (nucl_num)
|
||||
integer :: n_pts_max_per_atom
|
||||
|
||||
|
||||
Number of points which are non zero
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: weight_at_r
|
||||
|
||||
|
||||
@ -1003,6 +754,7 @@ Providers
|
||||
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_coord_transp`
|
||||
* :c:data:`nucl_dist_inv`
|
||||
* :c:data:`nucl_num`
|
||||
@ -1072,6 +824,7 @@ Subroutines / functions
|
||||
* :c:data:`nucl_dist_inv`
|
||||
* :c:data:`slater_bragg_type_inter_distance_ua`
|
||||
* :c:data:`nucl_coord_transp`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
|
||||
|
||||
@ -727,40 +727,9 @@ Providers
|
||||
* :c:data:`c0_weight`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`variance_match_weight`
|
||||
* :c:data:`weight_selection`
|
||||
|
||||
|
||||
|
||||
.. c:var:: variance_match_weight
|
||||
|
||||
|
||||
File : :file:`cipsi/selection.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: variance_match_weight (N_states)
|
||||
|
||||
|
||||
Weights adjusted along the selection to make the variances
|
||||
of each state coincide.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_states`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`selection_weight`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
@ -910,7 +879,6 @@ Subroutines / functions
|
||||
* :c:data:`selection_weight`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`weight_selection`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_det_hii`
|
||||
* :c:data:`do_only_1h1p`
|
||||
@ -1213,7 +1181,6 @@ Subroutines / functions
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`generators_bitmask`
|
||||
* :c:data:`selection_weight`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_det`
|
||||
@ -1236,7 +1203,6 @@ Subroutines / functions
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`pseudo_sym`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Called by:
|
||||
@ -1585,14 +1551,12 @@ Subroutines / functions
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:data:`n_iter`
|
||||
* :c:data:`psi_energy_with_nucl_rep`
|
||||
* :c:data:`selection_factor`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`n_det_max`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`h_apply_buffer_allocated`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`variance_max`
|
||||
* :c:data:`do_pt2`
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`pt2_relative_error`
|
||||
@ -1655,7 +1619,6 @@ Subroutines / functions
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`variance_match_weight`
|
||||
|
||||
|
||||
.. c:function:: run_pt2_slave:
|
||||
@ -1813,18 +1776,16 @@ Subroutines / functions
|
||||
* :c:data:`psi_bilinear_matrix_values`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pt2_f`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`psi_bilinear_matrix_values`
|
||||
* :c:data:`weight_selection`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_det_alpha_unique`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`pseudo_sym`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`psi_bilinear_matrix_columns_loc`
|
||||
* :c:data:`psi_selectors_coef_transp`
|
||||
|
||||
@ -1898,7 +1859,6 @@ Subroutines / functions
|
||||
* :c:data:`pt2_e0_denominator`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`selection_weight`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`threshold_generators`
|
||||
|
||||
@ -1919,7 +1879,6 @@ Subroutines / functions
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`selection_weight`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`zmq_state`
|
||||
@ -1976,7 +1935,6 @@ Subroutines / functions
|
||||
|
||||
* :c:data:`pt2_e0_denominator`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`selection_weight`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`threshold_generators`
|
||||
|
||||
@ -2001,7 +1959,6 @@ Subroutines / functions
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:data:`n_iter`
|
||||
* :c:data:`psi_energy_with_nucl_rep`
|
||||
* :c:data:`selection_factor`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`pt2_max`
|
||||
* :c:data:`n_det_max`
|
||||
@ -2071,7 +2028,6 @@ Subroutines / functions
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`variance_match_weight`
|
||||
|
||||
|
||||
.. c:function:: select_connected:
|
||||
@ -2395,43 +2351,6 @@ Subroutines / functions
|
||||
* :c:func:`check_mem`
|
||||
|
||||
|
||||
.. c:function:: update_pt2_and_variance_weights:
|
||||
|
||||
|
||||
File : :file:`cipsi/selection.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
|
||||
|
||||
|
||||
Updates the rPT2- and Variance- matching weights.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`variance_match_weight`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`zmq_pt2`
|
||||
* :c:func:`zmq_selection`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`variance_match_weight`
|
||||
|
||||
|
||||
.. c:function:: zmq_pt2:
|
||||
|
||||
|
||||
@ -2449,7 +2368,6 @@ Subroutines / functions
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`selection_weight`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_bilinear_matrix_values`
|
||||
@ -2460,7 +2378,7 @@ Subroutines / functions
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`pt2_j`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
@ -2478,7 +2396,7 @@ Subroutines / functions
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`psi_det_beta_unique`
|
||||
* :c:data:`det_to_occ_pattern`
|
||||
* :c:data:`global_selection_buffer`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pt2_f`
|
||||
@ -2487,7 +2405,7 @@ Subroutines / functions
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_det_hii`
|
||||
* :c:data:`pt2_j`
|
||||
* :c:data:`pseudo_sym`
|
||||
* :c:data:`global_selection_buffer`
|
||||
* :c:data:`pt2_w`
|
||||
* :c:data:`pt2_u`
|
||||
|
||||
@ -2516,7 +2434,6 @@ Subroutines / functions
|
||||
* :c:func:`pt2_slave_inproc`
|
||||
* :c:func:`remove_duplicates_in_selection_buffer`
|
||||
* :c:func:`resident_memory`
|
||||
* :c:func:`update_pt2_and_variance_weights`
|
||||
* :c:func:`write_double`
|
||||
* :c:func:`write_int`
|
||||
* :c:func:`zmq_selection`
|
||||
@ -2536,7 +2453,6 @@ Subroutines / functions
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`variance_match_weight`
|
||||
|
||||
|
||||
.. c:function:: zmq_selection:
|
||||
@ -2556,12 +2472,12 @@ Subroutines / functions
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`selection_weight`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_bilinear_matrix_values`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`psi_bilinear_matrix_columns_loc`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
* :c:data:`psi_det_alpha_unique`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
* :c:data:`state_average_weight`
|
||||
@ -2577,9 +2493,8 @@ Subroutines / functions
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pt2_f`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`pseudo_sym`
|
||||
|
||||
Called by:
|
||||
|
||||
@ -2604,7 +2519,6 @@ Subroutines / functions
|
||||
* :c:func:`save_wavefunction`
|
||||
* :c:func:`selection_collector`
|
||||
* :c:func:`selection_slave_inproc`
|
||||
* :c:func:`update_pt2_and_variance_weights`
|
||||
* :c:func:`write_double`
|
||||
|
||||
Touches:
|
||||
@ -2620,5 +2534,4 @@ Subroutines / functions
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`variance_match_weight`
|
||||
|
||||
|
||||
@ -1756,40 +1756,6 @@ Subroutines / functions
|
||||
* :c:func:`i_wee_j_single`
|
||||
|
||||
|
||||
.. c:function:: print_energy_components:
|
||||
|
||||
|
||||
File : :file:`davidson/print_e_components.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine print_energy_components()
|
||||
|
||||
|
||||
Prints the different components of the energy.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_integrals_n_e`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`mo_pseudo_integrals`
|
||||
* :c:data:`mo_kinetic_integrals`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`one_e_dm_mo_alpha`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`print_summary`
|
||||
|
||||
|
||||
.. c:function:: u_0_h_u_0:
|
||||
|
||||
|
||||
|
||||
@ -61,18 +61,12 @@ EZFIO parameters
|
||||
|
||||
Default: True
|
||||
|
||||
.. option:: weight_one_e_dm
|
||||
.. option:: used_weight
|
||||
|
||||
Weight used in the calculation of the one-electron density matrix. 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))
|
||||
|
||||
Default: 1
|
||||
|
||||
.. option:: weight_selection
|
||||
|
||||
Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching
|
||||
|
||||
Default: 2
|
||||
|
||||
.. option:: threshold_generators
|
||||
|
||||
Thresholds on generators (fraction of the square of the norm)
|
||||
@ -125,12 +119,6 @@ EZFIO parameters
|
||||
Weight of the states in state-average calculations.
|
||||
|
||||
|
||||
.. option:: selection_factor
|
||||
|
||||
f such that the number of determinants to add is f * N_det * sqrt(N_states)
|
||||
|
||||
Default: 1.
|
||||
|
||||
.. option:: thresh_sym
|
||||
|
||||
Thresholds to check if a determinant is connected with HF
|
||||
@ -3650,7 +3638,7 @@ Providers
|
||||
|
||||
* :c:data:`c0_weight`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`weight_one_e_dm`
|
||||
* :c:data:`used_weight`
|
||||
|
||||
Needed by:
|
||||
|
||||
@ -3660,7 +3648,6 @@ Providers
|
||||
* :c:data:`det_alpha_norm`
|
||||
* :c:data:`one_e_dm_mo_alpha_average`
|
||||
* :c:data:`psi_average_norm_contrib`
|
||||
* :c:data:`selection_weight`
|
||||
|
||||
|
||||
.. c:var:: weight_occ_pattern
|
||||
|
||||
@ -199,70 +199,6 @@ Providers
|
||||
* :c:data:`potential_xc_alpha_ao_sr_lda`
|
||||
|
||||
|
||||
.. c:var:: aos_in_r_array_per_atom
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: aos_in_r_array_per_atom (ao_num,n_pts_max_per_atom,nucl_num)
|
||||
double precision, allocatable :: aos_in_r_array_per_atom_transp (n_pts_max_per_atom,ao_num,nucl_num)
|
||||
|
||||
|
||||
aos_in_r_array_per_atom(i,j,k) = value of the ith ao on the jth grid point attached on the kth atom
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
* :c:data:`n_pts_per_atom`
|
||||
* :c:data:`nucl_aos_transposed`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_n_aos`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_in_r_array_per_atom_transp
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: aos_in_r_array_per_atom (ao_num,n_pts_max_per_atom,nucl_num)
|
||||
double precision, allocatable :: aos_in_r_array_per_atom_transp (n_pts_max_per_atom,ao_num,nucl_num)
|
||||
|
||||
|
||||
aos_in_r_array_per_atom(i,j,k) = value of the ith ao on the jth grid point attached on the kth atom
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
* :c:data:`n_pts_per_atom`
|
||||
* :c:data:`nucl_aos_transposed`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_n_aos`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_in_r_array_transp
|
||||
|
||||
|
||||
|
||||
@ -146,7 +146,6 @@ Providers
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`selection_factor`
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
@ -154,9 +153,8 @@ Providers
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`used_weight`
|
||||
* :c:data:`variance_max`
|
||||
* :c:data:`weight_one_e_dm`
|
||||
* :c:data:`weight_selection`
|
||||
|
||||
|
||||
.. c:var:: ezfio_work_dir
|
||||
@ -298,7 +296,6 @@ Providers
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`selection_factor`
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
@ -306,9 +303,8 @@ Providers
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`used_weight`
|
||||
* :c:data:`variance_max`
|
||||
* :c:data:`weight_one_e_dm`
|
||||
* :c:data:`weight_selection`
|
||||
|
||||
|
||||
.. c:var:: output_wall_time_0
|
||||
@ -415,7 +411,6 @@ Providers
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`selection_factor`
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
@ -423,9 +418,8 @@ Providers
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`used_weight`
|
||||
* :c:data:`variance_max`
|
||||
* :c:data:`weight_one_e_dm`
|
||||
* :c:data:`weight_selection`
|
||||
|
||||
|
||||
.. c:var:: qp_kill_filename
|
||||
@ -770,7 +764,6 @@ Subroutines / functions
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`selection_factor`
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
@ -778,9 +771,8 @@ Subroutines / functions
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`used_weight`
|
||||
* :c:data:`variance_max`
|
||||
* :c:data:`weight_one_e_dm`
|
||||
* :c:data:`weight_selection`
|
||||
|
||||
Calls:
|
||||
|
||||
|
||||
@ -160,13 +160,6 @@ Subroutines / functions
|
||||
* :c:func:`run_cipsi`
|
||||
* :c:func:`run_stochastic_cipsi`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`print_energy_components`
|
||||
|
||||
|
||||
.. c:function:: save_iterations:
|
||||
|
||||
|
||||
@ -174,7 +174,6 @@ Providers
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`selection_factor`
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
@ -182,9 +181,8 @@ Providers
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`used_weight`
|
||||
* :c:data:`variance_max`
|
||||
* :c:data:`weight_one_e_dm`
|
||||
* :c:data:`weight_selection`
|
||||
|
||||
|
||||
.. c:var:: mpi_rank
|
||||
|
||||
@ -103,8 +103,6 @@ Index of Providers
|
||||
* :c:data:`aos_grad_in_r_array_transp`
|
||||
* :c:data:`aos_grad_in_r_array_transp_xyz`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
* :c:data:`aos_in_r_array_per_atom_transp`
|
||||
* :c:data:`aos_in_r_array_transp`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array_transp`
|
||||
@ -253,10 +251,8 @@ Index of Providers
|
||||
* :c:data:`fact_inv`
|
||||
* :c:data:`file_lock`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`final_weight_at_r_vector`
|
||||
* :c:data:`final_weight_at_r_vector_per_atom`
|
||||
* :c:data:`fock_matrix_alpha_no_xc_ao`
|
||||
* :c:data:`fock_matrix_ao`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
@ -286,7 +282,6 @@ Index of Providers
|
||||
* :c:data:`give_polynomial_mult_center_one_e_erf_opt`
|
||||
* :c:data:`global_selection_buffer`
|
||||
* :c:data:`global_selection_buffer_lock`
|
||||
* :c:data:`grid_atomic_number`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`grid_points_radial`
|
||||
* :c:data:`grid_type_sgn`
|
||||
@ -318,8 +313,6 @@ Index of Providers
|
||||
* :c:data:`inact_bitmask`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`index_final_points`
|
||||
* :c:data:`index_final_points_per_atom`
|
||||
* :c:data:`index_final_points_per_atom_reverse`
|
||||
* :c:data:`index_final_points_reverse`
|
||||
* :c:data:`index_holes_bitmask`
|
||||
* :c:data:`index_particl_bitmask`
|
||||
@ -467,8 +460,6 @@ Index of Providers
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`n_pt_max_i_x`
|
||||
* :c:data:`n_pt_max_integrals`
|
||||
* :c:data:`n_pts_max_per_atom`
|
||||
* :c:data:`n_pts_per_atom`
|
||||
* :c:data:`n_single_exc_bitmasks`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`n_states_diag`
|
||||
@ -763,7 +754,6 @@ Index of Providers
|
||||
* :c:data:`selection_criterion`
|
||||
* :c:data:`selection_criterion_factor`
|
||||
* :c:data:`selection_criterion_min`
|
||||
* :c:data:`selection_factor`
|
||||
* :c:data:`selection_weight`
|
||||
* :c:data:`short_range_hartree`
|
||||
* :c:data:`short_range_hartree_operator`
|
||||
@ -785,7 +775,6 @@ Index of Providers
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`theta_angular_integration_lebedev`
|
||||
* :c:data:`thresh_grid`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`thresh_sym`
|
||||
* :c:data:`threshold_davidson`
|
||||
@ -803,14 +792,11 @@ Index of Providers
|
||||
* :c:data:`unpaired_alpha_electrons`
|
||||
* :c:data:`used_weight`
|
||||
* :c:data:`var_pt2_ratio`
|
||||
* :c:data:`variance_match_weight`
|
||||
* :c:data:`variance_max`
|
||||
* :c:data:`virt_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
* :c:data:`weight_at_r`
|
||||
* :c:data:`weight_occ_pattern`
|
||||
* :c:data:`weight_one_e_dm`
|
||||
* :c:data:`weight_selection`
|
||||
* :c:data:`weights_angular_integration_lebedev`
|
||||
* :c:data:`weights_angular_points`
|
||||
* :c:data:`write_ao_integrals_e_n`
|
||||
@ -1047,8 +1033,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`get_ao_two_e_integrals_erf`
|
||||
* :c:func:`get_ao_two_e_integrals_erf_non_zero`
|
||||
* :c:func:`get_ao_two_e_integrals_non_zero`
|
||||
* :c:func:`get_ao_two_e_integrals_non_zero_jl`
|
||||
* :c:func:`get_ao_two_e_integrals_non_zero_jl_from_list`
|
||||
* :c:func:`get_d0`
|
||||
* :c:func:`get_d1`
|
||||
* :c:func:`get_d2`
|
||||
@ -1296,7 +1280,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`print_ci_vectors`
|
||||
* :c:func:`print_det`
|
||||
* :c:func:`print_e_conv`
|
||||
* :c:func:`print_energy_components`
|
||||
* :c:func:`print_extrapolated_energy`
|
||||
* :c:func:`print_generators_bitmasks_holes`
|
||||
* :c:func:`print_generators_bitmasks_holes_for_one_generator`
|
||||
@ -1435,7 +1418,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`u_0_s2_u_0`
|
||||
* :c:func:`u_dot_u`
|
||||
* :c:func:`u_dot_v`
|
||||
* :c:func:`update_pt2_and_variance_weights`
|
||||
* :c:func:`v_e_n`
|
||||
* :c:func:`v_grad_rho_oc_to_v_grad_rho_ab`
|
||||
* :c:func:`v_phi`
|
||||
|
||||
@ -89,7 +89,5 @@ fci
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`selection_weight`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`variance_match_weight`
|
||||
|
||||
@ -55,6 +55,5 @@ pt2
|
||||
* :c:data:`pt2_e0_denominator`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`selection_weight`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`threshold_generators`
|
||||
|
||||
@ -1,37 +0,0 @@
|
||||
.. _rotate_mos:
|
||||
|
||||
.. program:: rotate_mos
|
||||
|
||||
==========
|
||||
rotate_mos
|
||||
==========
|
||||
|
||||
|
||||
|
||||
|
||||
Rotates molecular orbitals i and j by combining them as
|
||||
$1/\sqrt{2} ( \phi_i + \phi_j )$ and
|
||||
$1/\sqrt{2} ( \phi_i - \phi_j )$.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`save_mos`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_coef`
|
||||
@ -1,39 +0,0 @@
|
||||
.. _sort_by_fock_energies:
|
||||
|
||||
.. program:: sort_by_fock_energies
|
||||
|
||||
=====================
|
||||
sort_by_fock_energies
|
||||
=====================
|
||||
|
||||
|
||||
|
||||
|
||||
Program that saves the current |MOs| ordered by diagonal element of the Fock operator.
|
||||
|
||||
Warning : the Fock operator, and therefore its matrix elements, depends on the occupancy.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dsort`
|
||||
* :c:func:`save_mos`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_coef`
|
||||
@ -1,27 +0,0 @@
|
||||
.. _swap_mos:
|
||||
|
||||
.. program:: swap_mos
|
||||
|
||||
========
|
||||
swap_mos
|
||||
========
|
||||
|
||||
|
||||
|
||||
|
||||
Swaps the indices of two molecular orbitals
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`save_mos`
|
||||
@ -1,19 +0,0 @@
|
||||
.. _test:
|
||||
|
||||
.. program:: test
|
||||
|
||||
====
|
||||
test
|
||||
====
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`two_e_integrals_index`
|
||||
* :c:func:`two_e_integrals_index_reverse`
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "CIS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "CIS" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
cis \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "CISD" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "CISD" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
cisd \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "CONFIGURE" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "CONFIGURE" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
configure \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "DIAGONALIZE_H" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "DIAGONALIZE_H" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
diagonalize_h \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "EXCITED_STATES" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "EXCITED_STATES" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
excited_states \- | Quantum Package >
|
||||
.
|
||||
|
||||
14
man/fci.1
14
man/fci.1
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "FCI" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "FCI" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
fci \- | Quantum Package >
|
||||
.
|
||||
@ -125,11 +125,11 @@ Touches:
|
||||
\fBpsi_occ_pattern\fP
|
||||
.IP \(bu 2
|
||||
\fBc0_weight\fP
|
||||
.IP \(bu 2
|
||||
\fBdistributed_davidson\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBdistributed_davidson\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_coef\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_det_sorted_bit\fP
|
||||
@ -143,11 +143,11 @@ Touches:
|
||||
\fBpsi_energy\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_occ_pattern\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_energy\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBpsi_energy\fP
|
||||
.IP \(bu 2
|
||||
\fBpt2_e0_denominator\fP
|
||||
.IP \(bu 2
|
||||
\fBpt2_match_weight\fP
|
||||
@ -156,13 +156,9 @@ Touches:
|
||||
.IP \(bu 2
|
||||
\fBread_wf\fP
|
||||
.IP \(bu 2
|
||||
\fBselection_weight\fP
|
||||
.IP \(bu 2
|
||||
\fBstate_average_weight\fP
|
||||
.IP \(bu 2
|
||||
\fBthreshold_generators\fP
|
||||
.IP \(bu 2
|
||||
\fBvariance_match_weight\fP
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "FCIDUMP" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "FCIDUMP" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
fcidump \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "FOUR_IDX_TRANSFORM" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "FOUR_IDX_TRANSFORM" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
four_idx_transform \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "INTERFACES" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "INTERFACES" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
interfaces \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "KS_SCF" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "KS_SCF" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
ks_scf \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "MOLDEN" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "MOLDEN" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
molden \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "NATURAL_ORBITALS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "NATURAL_ORBITALS" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
natural_orbitals \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PLUGINS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "PLUGINS" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
plugins \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINT_CI_VECTORS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "PRINT_CI_VECTORS" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
print_ci_vectors \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINT_E_CONV" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "PRINT_E_CONV" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
print_e_conv \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINT_WF" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "PRINT_WF" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
print_wf \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINTING" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "PRINTING" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
printing \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PT2" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "PT2" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
pt2 \- | Quantum Package >
|
||||
.
|
||||
@ -104,8 +104,6 @@ Touches:
|
||||
.IP \(bu 2
|
||||
\fBread_wf\fP
|
||||
.IP \(bu 2
|
||||
\fBselection_weight\fP
|
||||
.IP \(bu 2
|
||||
\fBstate_average_weight\fP
|
||||
.IP \(bu 2
|
||||
\fBthreshold_generators\fP
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_convert_output_to_ezfio \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_CREATE_EZFIO" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_CREATE_EZFIO" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_create_ezfio \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_EDIT" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_EDIT" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_edit \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_EXPORT_AS_TGZ" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_EXPORT_AS_TGZ" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_export_as_tgz \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_PLUGINS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_PLUGINS" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_plugins \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_RESET" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_RESET" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_reset \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_RUN" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_RUN" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_run \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_SET_FROZEN_CORE" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_SET_FROZEN_CORE" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_set_frozen_core \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_SET_MO_CLASS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_SET_MO_CLASS" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_set_mo_class \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_STOP" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_STOP" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_stop \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_UPDATE" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_UPDATE" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_update \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QPSH" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "QPSH" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qpsh \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,85 +0,0 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "ROTATE_MOS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
rotate_mos \- | Quantum Package >
|
||||
.
|
||||
.nr rst2man-indent-level 0
|
||||
.
|
||||
.de1 rstReportMargin
|
||||
\\$1 \\n[an-margin]
|
||||
level \\n[rst2man-indent-level]
|
||||
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
-
|
||||
\\n[rst2man-indent0]
|
||||
\\n[rst2man-indent1]
|
||||
\\n[rst2man-indent2]
|
||||
..
|
||||
.de1 INDENT
|
||||
.\" .rstReportMargin pre:
|
||||
. RS \\$1
|
||||
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||
. nr rst2man-indent-level +1
|
||||
.\" .rstReportMargin post:
|
||||
..
|
||||
.de UNINDENT
|
||||
. RE
|
||||
.\" indent \\n[an-margin]
|
||||
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.nr rst2man-indent-level -1
|
||||
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
Rotates molecular orbitals i and j by combining them as
|
||||
$1/sqrt{2} ( phi_i + phi_j )$ and
|
||||
$1/sqrt{2} ( phi_i \- phi_j )$.
|
||||
.sp
|
||||
Needs:
|
||||
.INDENT 0.0
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBao_num\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBmo_num\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBmo_coef\fP
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
Calls:
|
||||
.INDENT 0.0
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBsave_mos()\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
Touches:
|
||||
.INDENT 0.0
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBmo_coef\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
2019, A. Scemama, E. Giner
|
||||
.\" Generated by docutils manpage writer.
|
||||
.
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "RS_KS_SCF" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "RS_KS_SCF" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
rs_ks_scf \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SAVE_NATORB" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "SAVE_NATORB" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
save_natorb \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SAVE_ONE_E_DM" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "SAVE_ONE_E_DM" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
save_one_e_dm \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SAVE_ORTHO_MOS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "SAVE_ORTHO_MOS" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
save_ortho_mos \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SCF" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "SCF" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
scf \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,89 +0,0 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SORT_BY_FOCK_ENERGIES" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
sort_by_fock_energies \- | Quantum Package >
|
||||
.
|
||||
.nr rst2man-indent-level 0
|
||||
.
|
||||
.de1 rstReportMargin
|
||||
\\$1 \\n[an-margin]
|
||||
level \\n[rst2man-indent-level]
|
||||
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
-
|
||||
\\n[rst2man-indent0]
|
||||
\\n[rst2man-indent1]
|
||||
\\n[rst2man-indent2]
|
||||
..
|
||||
.de1 INDENT
|
||||
.\" .rstReportMargin pre:
|
||||
. RS \\$1
|
||||
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||
. nr rst2man-indent-level +1
|
||||
.\" .rstReportMargin post:
|
||||
..
|
||||
.de UNINDENT
|
||||
. RE
|
||||
.\" indent \\n[an-margin]
|
||||
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.nr rst2man-indent-level -1
|
||||
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
Program that saves the current MOs ordered by diagonal element of the Fock operator.
|
||||
.sp
|
||||
Warning : the Fock operator, and therefore its matrix elements, depends on the occupancy.
|
||||
.sp
|
||||
Needs:
|
||||
.INDENT 0.0
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBfock_matrix_mo\fP
|
||||
.IP \(bu 2
|
||||
\fBao_num\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBmo_num\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBmo_coef\fP
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
Calls:
|
||||
.INDENT 0.0
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBdsort()\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBsave_mos()\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
Touches:
|
||||
.INDENT 0.0
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBmo_coef\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
2019, A. Scemama, E. Giner
|
||||
.\" Generated by docutils manpage writer.
|
||||
.
|
||||
@ -1,69 +0,0 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SWAP_MOS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
swap_mos \- | Quantum Package >
|
||||
.
|
||||
.nr rst2man-indent-level 0
|
||||
.
|
||||
.de1 rstReportMargin
|
||||
\\$1 \\n[an-margin]
|
||||
level \\n[rst2man-indent-level]
|
||||
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
-
|
||||
\\n[rst2man-indent0]
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||||
\\n[rst2man-indent1]
|
||||
\\n[rst2man-indent2]
|
||||
..
|
||||
.de1 INDENT
|
||||
.\" .rstReportMargin pre:
|
||||
. RS \\$1
|
||||
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||
. nr rst2man-indent-level +1
|
||||
.\" .rstReportMargin post:
|
||||
..
|
||||
.de UNINDENT
|
||||
. RE
|
||||
.\" indent \\n[an-margin]
|
||||
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.nr rst2man-indent-level -1
|
||||
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
Swaps the indices of two molecular orbitals
|
||||
.sp
|
||||
Needs:
|
||||
.INDENT 0.0
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBao_num\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBmo_coef\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
Calls:
|
||||
.INDENT 0.0
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBsave_mos()\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
2019, A. Scemama, E. Giner
|
||||
.\" Generated by docutils manpage writer.
|
||||
.
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "WRITE_INTEGRALS_ERF" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||
.TH "WRITE_INTEGRALS_ERF" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
write_integrals_erf \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,26 +1,17 @@
|
||||
program rotate_mos
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Rotates molecular orbitals i and j by combining them as
|
||||
! $1/\sqrt{2} ( \phi_i + \phi_j )$ and
|
||||
! $1/\sqrt{2} ( \phi_i - \phi_j )$.
|
||||
END_DOC
|
||||
integer :: iorb,jorb
|
||||
integer :: i,j
|
||||
double precision :: dsqrt2_inv
|
||||
double precision, allocatable :: mo_coef_tmp(:,:)
|
||||
|
||||
read(5,*)iorb,jorb
|
||||
|
||||
double precision, allocatable :: mo_coef_tmp(:,:)
|
||||
allocate(mo_coef_tmp(ao_num,mo_num))
|
||||
mo_coef_tmp = mo_coef
|
||||
|
||||
integer :: i,j
|
||||
double precision :: dsqrt2_inv
|
||||
dsqrt2_inv = 1.d0/dsqrt(2.d0)
|
||||
do i = 1, ao_num
|
||||
mo_coef(i,iorb) = dsqrt2_inv * ( mo_coef_tmp(i,iorb) + mo_coef_tmp(i,jorb) )
|
||||
mo_coef(i,jorb) = dsqrt2_inv * ( mo_coef_tmp(i,iorb) - mo_coef_tmp(i,jorb) )
|
||||
enddo
|
||||
|
||||
touch mo_coef
|
||||
call save_mos
|
||||
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
program sort_by_fock_energies
|
||||
BEGIN_DOC
|
||||
! Program that saves the current |MOs| ordered by diagonal element of the Fock operator.
|
||||
! programs that save the current mos ordered by Diagonal element of the Fock operator.
|
||||
!
|
||||
! Warning : the Fock operator, and therefore its matrix elements, depends on the occupancy.
|
||||
END_DOC
|
||||
@ -8,21 +8,16 @@ program sort_by_fock_energies
|
||||
integer :: i,j,k
|
||||
integer, allocatable :: iorder(:)
|
||||
double precision, allocatable :: fock_energies_tmp(:), new_mo_coef(:,:)
|
||||
|
||||
allocate(iorder(mo_num), fock_energies_tmp(mo_num),new_mo_coef(ao_num,mo_num))
|
||||
|
||||
do i = 1, mo_num
|
||||
fock_energies_tmp(i) = Fock_matrix_diag_mo(i)
|
||||
print*,'fock_energies_tmp(i) = ',fock_energies_tmp(i)
|
||||
iorder(i) = i
|
||||
enddo
|
||||
|
||||
print*,''
|
||||
print*,'Sorting by Fock energies'
|
||||
print*,''
|
||||
|
||||
call dsort(fock_energies_tmp,iorder,mo_num)
|
||||
|
||||
do i = 1, mo_num
|
||||
k = iorder(i)
|
||||
print*,'fock_energies_new(i) = ',fock_energies_tmp(i)
|
||||
@ -30,7 +25,6 @@ program sort_by_fock_energies
|
||||
new_mo_coef(j,i) = mo_coef(j,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
mo_coef = new_mo_coef
|
||||
touch mo_coef
|
||||
call save_mos
|
||||
|
||||
@ -1,8 +1,5 @@
|
||||
program swap_mos
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Swaps the indices of two molecular orbitals
|
||||
END_DOC
|
||||
integer :: i,j, i1, i2
|
||||
double precision :: x
|
||||
print *, 'MOs to swap?'
|
||||
|
||||
Loading…
Reference in New Issue
Block a user