LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-30 00:44:28 +02:00
Code Issues Releases Wiki Activity
36bbd61c14
quantum_package/src/Determinants/README.rst
TApplencourt 25b360a409 Update documetation...
2016-11-01 17:07:55 -05:00

891 lines
35 KiB
ReStructuredText
Raw Blame History

Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Integrals_Monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec>`_
* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1421>`_
Needed for diag_H_mat_elem
`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L431>`_
Max and min values of the coefficients
`abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L432>`_
Max and min values of the coefficients
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1467>`_
Needed for diag_H_mat_elem
`apply_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L747>`_
Undocumented
`apply_hole <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L877>`_
Undocumented
`apply_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L827>`_
Undocumented
`apply_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/excitations_utils.irp.f#L1>`_
Undocumented
`apply_particle <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L855>`_
Undocumented
`apply_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L798>`_
Undocumented
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L5>`_
Energy of the reference bitmask used in Slater rules
`bitstring_to_list_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L422>`_
Gives the inidices(+1) of the bits set to 1 in the bit string
For alpha/beta determinants
`bitstring_to_list_ab_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L460>`_
Gives the inidices(+1) of the bits set to 1 in the bit string
For alpha/beta determinants
`build_fock_tmp <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/Fock_diag.irp.f#L1>`_
Build the diagonal of the Fock matrix corresponding to a generator
determinant. F_00 is <i|H|i> = E0.
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/truncate_wf.irp.f#L1>`_
Undocumented
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L245>`_
Undocumented
`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L345>`_
Undocumented
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L112>`_
Copies the H_apply buffer to psi_coef.
After calling this subroutine, N_det, psi_det and psi_coef need to be touched
`create_microlist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L131>`_
Undocumented
`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L807>`_
Undocumented
`create_minilist_find_previous <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L862>`_
Undocumented
`create_wf_of_psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L445>`_
Generate a wave function containing all possible products
of alpha and beta determinants
`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L76>`_
Decodes the exc arrays returned by get_excitation.
h1,h2 : Holes
p1,p2 : Particles
s1,s2 : Spins (1:alpha, 2:beta)
degree : Degree of excitation
`decode_exc_int2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L142>`_
Decodes the exc arrays returned by get_excitation.
h1,h2 : Holes
p1,p2 : Particles
s1,s2 : Spins (1:alpha, 2:beta)
degree : Degree of excitation
`det_alpha_norm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L353>`_
Norm of the alpha and beta spin determinants in the wave function:
.br
||Da||_i \sum_j C_{ij}**2
`det_beta_norm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L354>`_
Norm of the alpha and beta spin determinants in the wave function:
.br
||Da||_i \sum_j C_{ij}**2
`det_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L120>`_
det_coef
`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L178>`_
det_occ
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L1>`_
Return an integer*8 corresponding to a determinant index for searching
`det_to_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L2>`_
Transform a determinant to an occupation pattern
`detcmp <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L723>`_
Undocumented
`deteq <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L706>`_
Undocumented
`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L3>`_
Diagonalization algorithm (Davidson or Lapack)
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1359>`_
Computes <i|H|i>
`diag_h_mat_elem_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1290>`_
Computes <i|H|i> when i is at most a double excitation from
a reference.
`diagonalize_s2_betweenstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L302>`_
You enter with nstates vectors in u_0 that may be coupled by S^2
The subroutine diagonalize the S^2 operator in the basis of these states.
The vectors that you obtain in output are no more coupled by S^2,
which does not necessary mean that they are eigenfunction of S^2.
n,nmax,nstates = number of determinants, physical dimension of the arrays and number of states
keys_tmp = array of integer(bit_kind) that represents the determinants
psi_coefs(i,j) = coeff of the ith determinant in the jth state
VECTORS ARE SUPPOSED TO BE ORTHONORMAL IN INPUT
`do_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/create_excitations.irp.f#L1>`_
Apply the mono excitation operator : a^{dager}_(i_particle) a_(i_hole) of spin = ispin
on key_in
ispin = 1 == alpha
ispin = 2 == beta
i_ok = 1 == the excitation is possible
i_ok = -1 == the excitation is not possible
`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants_bitmasks.irp.f#L40>`_
double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1
double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2
double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2
for a given couple of hole/particle excitations i.
`doubly_occ_empty_in_couple <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L41>`_
n_couples is the number of couples of orbitals to be checked
couples(i,1) = first orbital of the ith couple
couples(i,2) = second orbital of the ith couple
returns the array couples_out
couples_out(i) = .True. if det_in contains
an orbital empty in the ith couple AND
an orbital doubly occupied in the ith couple
`doubly_occ_empty_in_couple_and_no_hund_elsewhere <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L135>`_
n_couples is the number of couples of orbitals to be checked
couples(i,1) = first orbital of the ith couple
couples(i,2) = second orbital of the ith couple
returns the array couples_out
couples_out(i) = .True. if det_in contains
an orbital empty in the ith couple AND
an orbital doubly occupied in the ith couple
`expected_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L48>`_
Expected value of S2 : S*(S+1)
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L264>`_
Fill the H_apply buffer with determiants for CISD
`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L2>`_
Filters out the determinants that are not connected by H
.br
returns the array idx which contains the index of the
.br
determinants in the array key1 that interact
.br
via the H operator with key2.
.br
idx(0) is the number of determinants that interact with key1
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L232>`_
returns the array idx which contains the index of the
.br
determinants in the array key1 that interact
.br
via the H operator with key2.
.br
idx(0) is the number of determinants that interact with key1
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L326>`_
standard filter_connected_i_H_psi but returns in addition
.br
the array of the index of the non connected determinants to key1
.br
in order to know what double excitation can be repeated on key1
.br
idx_repeat(0) is the number of determinants that can be used
.br
to repeat the excitations
`flip_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L354>`_
Undocumented
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L503>`_
Create a wave function from all possible alpha x beta determinants
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L208>`_
Returns the two excitation operators between two doubly excited determinants and the phase
`get_double_excitation_phase <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1530>`_
Undocumented
`get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L30>`_
Returns the excitation operators between two determinants and the phase
`get_excitation_degree <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1>`_
Returns the excitation degree between two determinants
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1200>`_
Applies get_excitation_degree to an array of determinants
`get_index_in_psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L141>`_
Returns the index of the determinant in the ``psi_det_alpha_unique`` array
`get_index_in_psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L223>`_
Returns the index of the determinant in the ``psi_det_beta_unique`` array
`get_index_in_psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L50>`_
Returns the index of the determinant in the ``psi_det_sorted_bit`` array
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L343>`_
Returns the excitation operator between two singly excited determinants and the phase
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1513>`_
Returns a list of occupation numbers from a bitstring
`get_phase <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1627>`_
Returns the phase between key1 and key2
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L1>`_
Returns <S^2>
`get_uj_s2_ui <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L253>`_
returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
`getmobiles <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L101>`_
Undocumented
`give_index_of_doubly_occ_in_active_space <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L97>`_
Undocumented
`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L15>`_
Buffer of determinants/coefficients/perturbative energy for H_apply.
Uninitialized. Filled by H_apply subroutines.
`h_apply_buffer_lock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L16>`_
Buffer of determinants/coefficients/perturbative energy for H_apply.
Uninitialized. Filled by H_apply subroutines.
`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/utils.irp.f#L1>`_
H matrix on the basis of the slater determinants defined by psi_det
`h_matrix_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L115>`_
Undocumented
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L500>`_
Returns <i|H|j> where i and j are determinants
`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L602>`_
Returns <i|H|j> where i and j are determinants
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L704>`_
Returns <i|H|j> where i and j are determinants
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L938>`_
Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
.br
Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
is connected.
The i_H_psi_minilist is much faster but requires to build the
minilists
`i_h_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L994>`_
Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
.br
Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
is connected. The |J> are searched in short pre-computed lists.
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1097>`_
<key|H|psi> for the various Nstate
.br
returns in addition
.br
the array of the index of the non connected determinants to key1
.br
in order to know what double excitation can be repeated on key1
.br
idx_repeat(0) is the number of determinants that can be used
.br
to repeat the excitations
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1144>`_
<key|H|psi> for the various Nstate
.br
returns in addition
.br
the array of the index of the non connected determinants to key1
.br
in order to know what double excitation can be repeated on key1
.br
idx_repeat(0) is the number of determinants that can be used
.br
to repeat the excitations
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1050>`_
<key|H|psi> for the various Nstates
`i_s2_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L421>`_
Computes <i|S2|Psi> = \sum_J c_J <i|S2|J>.
.br
Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
is connected. The |J> are searched in short pre-computed lists.
`idx_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L5>`_
CAS wave function, defined from the application of the CAS bitmask on the
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
`idx_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L65>`_
Set of determinants which are not part of the CAS, defined from the application
of the CAS bitmask on the determinants.
idx_non_cas gives the indice of the determinant in psi_det.
`is_connected_to <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L157>`_
Undocumented
`is_connected_to_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L212>`_
Undocumented
`is_generable_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L191>`_
Undocumented
`is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L36>`_
True if the determinant ``det`` is in the wave function
`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L3>`_
Energy of the reference bitmask used in Slater rules
`make_s2_eigenfunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L251>`_
Undocumented
`max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L50>`_
Maximum degree of excitation in the wf
`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L2>`_
Energy of the reference bitmask used in Slater rules
`n_closed_shell <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L13>`_
Undocumented
`n_closed_shell_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L24>`_
Undocumented
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L20>`_
Number of determinants in the wave function
`n_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_136#L4>`_
Unique alpha determinants
`n_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_136#L80>`_
Unique beta determinants
`n_det_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L6>`_
CAS wave function, defined from the application of the CAS bitmask on the
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
`n_det_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L44>`_
Max number of determinants in the wave function
`n_det_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L82>`_
Maximum number of determinants diagonalized by Jacobi
`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L236>`_
Max number of determinants in the wave function when you select for a given property
`n_det_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L66>`_
Set of determinants which are not part of the CAS, defined from the application
of the CAS bitmask on the determinants.
idx_non_cas gives the indice of the determinant in psi_det.
`n_double_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants_bitmasks.irp.f#L31>`_
Number of double excitation bitmasks
`n_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L143>`_
array of the occ_pattern present in the wf
psi_occ_pattern(:,1,j) = jth occ_pattern of the wave function : represent all the single occupation
psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
`n_open_shell <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L2>`_
Undocumented
`n_single_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants_bitmasks.irp.f#L8>`_
Number of single excitation bitmasks
`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L63>`_
Number of states to consider
`neutral_no_hund_in_couple <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L220>`_
n_couples is the number of couples of orbitals to be checked
couples(i,1) = first orbital of the ith couple
couples(i,2) = second orbital of the ith couple
returns the array couples_out
couples_out(i) = .True. if det_in contains
an orbital empty in the ith couple AND
an orbital doubly occupied in the ith couple
`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L4>`_
Energy of the reference bitmask used in Slater rules
`occ_pattern_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L18>`_
Return an integer*8 corresponding to a determinant index for searching
`occ_pattern_to_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L42>`_
Generate all possible determinants for a give occ_pattern
`occ_pattern_to_dets_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L20>`_
Number of possible determinants for a given occ_pattern
`one_body_dm_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L234>`_
one body density matrix on the AO basis : rho_AO(alpha) , rho_AO(beta)
`one_body_dm_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L235>`_
one body density matrix on the AO basis : rho_AO(alpha) , rho_AO(beta)
`one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L161>`_
One-body density matrix
`one_body_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L1>`_
Alpha and beta one-body density matrix for each state
`one_body_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L2>`_
Alpha and beta one-body density matrix for each state
`one_body_single_double_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L78>`_
Alpha and beta one-body density matrix for each state
`one_body_single_double_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L79>`_
Alpha and beta one-body density matrix for each state
`one_body_spin_density_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L210>`_
one body spin density matrix on the AO basis : rho_AO(alpha) - rho_AO(beta)
`one_body_spin_density_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L169>`_
rho(alpha) - rho(beta)
`only_single_double_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L159>`_
If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L292>`_
Contribution of determinants to the state-averaged density
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L326>`_
Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L428>`_
Coefficient matrix if the wave function is expressed in a bilinear form :
D_a^t C D_b
`psi_bilinear_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L390>`_
Sparse coefficient matrix if the wave function is expressed in a bilinear form :
D_a^t C D_b
`psi_bilinear_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L389>`_
Sparse coefficient matrix if the wave function is expressed in a bilinear form :
D_a^t C D_b
`psi_bilinear_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L388>`_
Sparse coefficient matrix if the wave function is expressed in a bilinear form :
D_a^t C D_b
`psi_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L3>`_
CAS wave function, defined from the application of the CAS bitmask on the
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
`psi_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L4>`_
CAS wave function, defined from the application of the CAS bitmask on the
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
`psi_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L50>`_
CAS determinants sorted to accelerate the search of a random determinant in the wave
function.
`psi_cas_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L146>`_
Undocumented
`psi_cas_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L128>`_
Undocumented
`psi_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L49>`_
CAS determinants sorted to accelerate the search of a random determinant in the wave
function.
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L246>`_
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
is empty
`psi_coef_cas_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L127>`_
Undocumented
`psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L429>`_
Max and min values of the coefficients
`psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L430>`_
Max and min values of the coefficients
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L325>`_
Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L373>`_
Determinants on which we apply <i|H|psi> for perturbation.
They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a random determinant in the wave
function.
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L83>`_
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
is empty
`psi_det_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L27>`_
List of alpha determinants of psi_det
`psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_136#L3>`_
Unique alpha determinants
`psi_det_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L41>`_
List of beta determinants of psi_det
`psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_136#L79>`_
Unique beta determinants
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L65>`_
Size of the psi_det/psi_coef arrays
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L324>`_
Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L372>`_
Determinants on which we apply <i|H|psi> for perturbation.
They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a random determinant in the wave
function.
`psi_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L63>`_
Set of determinants which are not part of the CAS, defined from the application
of the CAS bitmask on the determinants.
idx_non_cas gives the indice of the determinant in psi_det.
`psi_non_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L64>`_
Set of determinants which are not part of the CAS, defined from the application
of the CAS bitmask on the determinants.
idx_non_cas gives the indice of the determinant in psi_det.
`psi_non_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L103>`_
CAS determinants sorted to accelerate the search of a random determinant in the wave
function.
`psi_non_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L102>`_
CAS determinants sorted to accelerate the search of a random determinant in the wave
function.
`psi_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L142>`_
array of the occ_pattern present in the wf
psi_occ_pattern(:,1,j) = jth occ_pattern of the wave function : represent all the single occupation
psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
`pull_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L364>`_
Pull PT2 calculation in the collector
`push_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L307>`_
Push PT2 calculation to the collector
`put_gess <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/guess_triplet.irp.f#L1>`_
Undocumented
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L454>`_
Reads the determinants from the EZFIO file
`read_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L101>`_
If true, read the wave function from the EZFIO file
`rec_occ_pattern_to_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L102>`_
Undocumented
`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L1>`_
Energy of the reference bitmask used in Slater rules
`remove_duplicates_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L198>`_
Removes duplicate determinants in the wave function.
`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L57>`_
Resizes the H_apply buffer of proc iproc. The buffer lock should
be set before calling this function.
`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L198>`_
Force the wave function to be an eigenfunction of S^2
`s2_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L105>`_
Computes v_0 = S^2|u_0>
.br
n : number of determinants
.br
`s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L121>`_
Computes v_0 = S^2|u_0>
.br
n : number of determinants
.br
`s2_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L66>`_
array of the averaged values of the S^2 operator on the various states
`s_z <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L36>`_
z component of the Spin
`s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L37>`_
z component of the Spin
`save_hf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_HF_determinant.irp.f#L1>`_
Undocumented
`save_natorb <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_natorb.irp.f#L1>`_
Undocumented
`save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L190>`_
Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
`save_ref_determinant <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L500>`_
Undocumented
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L511>`_
Save the wave function into the EZFIO file
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L530>`_
Save the wave function into the EZFIO file
`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L618>`_
Save the wave function into the EZFIO file
`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L521>`_
Save the wave function into the EZFIO file
`set_bit_to_integer <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/create_excitations.irp.f#L38>`_
Undocumented
`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L177>`_
Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
`single_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants_bitmasks.irp.f#L17>`_
single_exc_bitmask(:,1,i) is the bitmask for holes
single_exc_bitmask(:,2,i) is the bitmask for particles
for a given couple of hole/particle excitations i.
`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L386>`_
Determinants are sorted are sorted according to their det_search_key.
Useful to accelerate the search of a random determinant in the wave
function.
`spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L9>`_
Return an integer(8) corresponding to a determinant index for searching
`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L201>`_
Weights in the state-average calculation of the density matrix
`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L140>`_
Energy that should be obtained when truncating the wave function (optional)
`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L217>`_
Thresholds on generators (fraction of the norm)
`threshold_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L6>`_
Thresholds on selectors (fraction of the norm)
`u_0_s2_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L78>`_
Computes e_0 = <u_0|S2|u_0>/<u_0|u_0>
.br
n : number of determinants
.br
`write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L305>`_
Undocumented
Reference in New Issue View Git Blame Copy Permalink