700 lines
33 KiB
ReStructuredText
700 lines
33 KiB
ReStructuredText
===========
|
|
Dets Module
|
|
===========
|
|
|
|
This module contains the determinants of the CI wave function.
|
|
|
|
H is applied on the list of generator determinants. Selected determinants
|
|
are added into the *H_apply buffer*. Then the new wave function is
|
|
constructred as the concatenation of the odl wave function and
|
|
some determinants of the H_apply buffer. Generator determinants are built
|
|
as a subset of the determinants of the wave function.
|
|
|
|
|
|
Assumptions
|
|
===========
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
.. NEEDED_MODULES file.
|
|
|
|
* The MOs are orthonormal
|
|
* All the determinants have the same number of electrons
|
|
* The determinants are orthonormal
|
|
* The number of generator determinants <= the number of determinants
|
|
* All the determinants in the H_apply buffer are supposed to be different from the
|
|
wave function determinants
|
|
* All the determinants in the H_apply buffer are supposed to be unique
|
|
|
|
|
|
Needed Modules
|
|
==============
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
.. NEEDED_MODULES file.
|
|
|
|
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
|
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
|
|
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
|
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
|
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
|
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
|
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
|
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
|
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
|
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
|
|
|
Documentation
|
|
=============
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
.. NEEDED_MODULES file.
|
|
|
|
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L100>`_
|
|
Copies the H_apply buffer to psi_coef. You need to touch psi_det, psi_coef and N_det
|
|
after calling this function.
|
|
After calling this subroutine, N_det, psi_det and psi_coef need to be touched
|
|
|
|
`debug_unicity_of_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L187>`_
|
|
This subroutine checks that there are no repetitions in the wave function
|
|
|
|
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L222>`_
|
|
Fill the H_apply buffer with determiants for CISD
|
|
|
|
`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/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/Dets/H_apply.irp.f#L16>`_
|
|
Buffer of determinants/coefficients/perturbative energy for H_apply.
|
|
Uninitialized. Filled by H_apply subroutines.
|
|
|
|
`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L48>`_
|
|
Undocumented
|
|
|
|
`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L1>`_
|
|
CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
|
|
.br
|
|
dets_in : bitmasks corresponding to determinants
|
|
.br
|
|
u_in : guess coefficients on the various states. Overwritten
|
|
on exit
|
|
.br
|
|
dim_in : leftmost dimension of u_in
|
|
.br
|
|
sze : Number of determinants
|
|
.br
|
|
N_st : Number of eigenstates
|
|
.br
|
|
Initial guess vectors are not necessarily orthonormal
|
|
|
|
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L155>`_
|
|
Undocumented
|
|
|
|
`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L253>`_
|
|
Undocumented
|
|
|
|
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L1>`_
|
|
Return an integer*8 corresponding to a determinant index for searching
|
|
|
|
`get_index_in_psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L48>`_
|
|
Returns the index of the determinant in the ``psi_det_sorted_bit`` array
|
|
|
|
`is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L34>`_
|
|
True if the determinant ``det`` is in the wave function
|
|
|
|
`occ_pattern_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L17>`_
|
|
Return an integer*8 corresponding to a determinant index for searching
|
|
|
|
`do_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/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
|
|
|
|
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L382>`_
|
|
True if the Davidson algorithm is converged
|
|
|
|
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L372>`_
|
|
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
|
|
|
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L18>`_
|
|
Davidson diagonalization.
|
|
.br
|
|
dets_in : bitmasks corresponding to determinants
|
|
.br
|
|
u_in : guess coefficients on the various states. Overwritten
|
|
on exit
|
|
.br
|
|
dim_in : leftmost dimension of u_in
|
|
.br
|
|
sze : Number of determinants
|
|
.br
|
|
N_st : Number of eigenstates
|
|
.br
|
|
iunit : Unit number for the I/O
|
|
.br
|
|
Initial guess vectors are not necessarily orthonormal
|
|
|
|
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L68>`_
|
|
Davidson diagonalization with specific diagonal elements of the H matrix
|
|
.br
|
|
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
|
.br
|
|
dets_in : bitmasks corresponding to determinants
|
|
.br
|
|
u_in : guess coefficients on the various states. Overwritten
|
|
on exit
|
|
.br
|
|
dim_in : leftmost dimension of u_in
|
|
.br
|
|
sze : Number of determinants
|
|
.br
|
|
N_st : Number of eigenstates
|
|
.br
|
|
iunit : Unit for the I/O
|
|
.br
|
|
Initial guess vectors are not necessarily orthonormal
|
|
|
|
`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L1>`_
|
|
Max number of Davidson iterations
|
|
|
|
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L9>`_
|
|
Max number of Davidson sizes
|
|
|
|
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L373>`_
|
|
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
|
|
|
`one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L164>`_
|
|
One-body density matrix
|
|
|
|
`one_body_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/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/Dets/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/Dets/density_matrix.irp.f#L80>`_
|
|
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/Dets/density_matrix.irp.f#L81>`_
|
|
Alpha and beta one-body density matrix for each state
|
|
|
|
`one_body_spin_density_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L172>`_
|
|
rho(alpha) - rho(beta)
|
|
|
|
`save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L196>`_
|
|
Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
|
|
|
|
`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L180>`_
|
|
Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
|
|
|
|
`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L207>`_
|
|
Weights in the state-average calculation of the density matrix
|
|
|
|
`det_svd <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/det_svd.irp.f#L1>`_
|
|
Computes the SVD of the Alpha x Beta determinant coefficient matrix
|
|
|
|
`filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L426>`_
|
|
Returns a determinant with only the 3 highest electrons
|
|
|
|
`int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L391>`_
|
|
Returns an integer*8 as :
|
|
.br
|
|
|_<--- 21 bits ---><--- 21 bits ---><--- 21 bits --->|
|
|
.br
|
|
|0<--- i1 ---><--- i2 ---><--- i3 --->|
|
|
.br
|
|
It encodes the value of the indices of the 3 highest MOs
|
|
in descending order
|
|
.br
|
|
|
|
`max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L32>`_
|
|
Maximum degree of excitation in the wf
|
|
|
|
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
|
|
Number of determinants in the wave function
|
|
|
|
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L276>`_
|
|
Contribution of determinants to the state-averaged density
|
|
|
|
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L306>`_
|
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
|
|
|
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L230>`_
|
|
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
|
|
is empty
|
|
|
|
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L305>`_
|
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
|
|
|
`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L453>`_
|
|
Determinants on which we apply <i|H|j>.
|
|
They are sorted by the 3 highest electrons in the alpha part,
|
|
then by the 3 highest electrons in the beta part to accelerate
|
|
the research of connected determinants.
|
|
|
|
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L336>`_
|
|
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/Dets/determinants.irp.f#L65>`_
|
|
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
|
|
is empty
|
|
|
|
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L47>`_
|
|
Size of the psi_det/psi_coef arrays
|
|
|
|
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L304>`_
|
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
|
|
|
`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L452>`_
|
|
Determinants on which we apply <i|H|j>.
|
|
They are sorted by the 3 highest electrons in the alpha part,
|
|
then by the 3 highest electrons in the beta part to accelerate
|
|
the research of connected determinants.
|
|
|
|
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L335>`_
|
|
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_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L454>`_
|
|
Determinants on which we apply <i|H|j>.
|
|
They are sorted by the 3 highest electrons in the alpha part,
|
|
then by the 3 highest electrons in the beta part to accelerate
|
|
the research of connected determinants.
|
|
|
|
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L583>`_
|
|
Reads the determinants from the EZFIO file
|
|
|
|
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L630>`_
|
|
Save the wave function into the EZFIO file
|
|
|
|
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L649>`_
|
|
Save the wave function into the EZFIO file
|
|
|
|
`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L640>`_
|
|
Save the wave function into the EZFIO file
|
|
|
|
`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L474>`_
|
|
Determinants on which we apply <i|H|j>.
|
|
They are sorted by the 3 highest electrons in the alpha part,
|
|
then by the 3 highest electrons in the beta part to accelerate
|
|
the research of connected determinants.
|
|
|
|
`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L349>`_
|
|
Determinants are sorted are sorted according to their det_search_key.
|
|
Useful to accelerate the search of a random determinant in the wave
|
|
function.
|
|
|
|
`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/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.
|
|
|
|
`n_double_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L31>`_
|
|
Number of double excitation bitmasks
|
|
|
|
`n_single_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L8>`_
|
|
Number of single excitation bitmasks
|
|
|
|
`single_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/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.
|
|
|
|
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L37>`_
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L38>`_
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L36>`_
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L18>`_
|
|
N_states lowest eigenvalues of the CI matrix
|
|
|
|
`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L1>`_
|
|
Diagonalization algorithm (Davidson or Lapack)
|
|
|
|
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L96>`_
|
|
Replace the coefficients of the CI states by the coefficients of the
|
|
eigenstates of the CI matrix
|
|
|
|
`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L27>`_
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L26>`_
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L1>`_
|
|
N_states_diag lowest eigenvalues of the CI matrix
|
|
|
|
`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L46>`_
|
|
Replace the coefficients of the CI states_diag by the coefficients of the
|
|
eigenstates of the CI matrix
|
|
|
|
`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L18>`_
|
|
convergence of the correlation energy of SC2 iterations
|
|
|
|
`ci_eigenvectors_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_mono.irp.f#L2>`_
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
`ci_eigenvectors_s2_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_mono.irp.f#L3>`_
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
`ci_electronic_energy_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_mono.irp.f#L1>`_
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
`diagonalize_ci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_mono.irp.f#L59>`_
|
|
Replace the coefficients of the CI states by the coefficients of the
|
|
eigenstates of the CI matrix
|
|
|
|
`apply_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/excitations_utils.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/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_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L163>`_
|
|
Filters out the determinants that are not connected by H
|
|
returns the array idx which contains the index of the
|
|
determinants in the array key1 that interact
|
|
via the H operator with key2.
|
|
.br
|
|
idx(0) is the number of determinants that interact with key1
|
|
key1 should come from psi_det_sorted_ab.
|
|
|
|
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L293>`_
|
|
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/Dets/filter_connected.irp.f#L392>`_
|
|
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
|
|
|
|
`filter_connected_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L101>`_
|
|
Filters out the determinants that are not connected by H
|
|
returns the array idx which contains the index of the
|
|
determinants in the array key1 that interact
|
|
via the H operator with key2.
|
|
idx(0) is the number of determinants that interact with key1
|
|
.br
|
|
Determinants are taken from the psi_det_sorted_ab array
|
|
|
|
`put_gess <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/guess_triplet.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
`det_to_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L2>`_
|
|
Transform a determinant to an occupation pattern
|
|
|
|
`make_s2_eigenfunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L251>`_
|
|
Undocumented
|
|
|
|
`n_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/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
|
|
|
|
`occ_pattern_to_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/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/Dets/occ_pattern.irp.f#L20>`_
|
|
Number of possible determinants for a given occ_pattern
|
|
|
|
`psi_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/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
|
|
|
|
`rec_occ_pattern_to_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L102>`_
|
|
Undocumented
|
|
|
|
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/options.irp.f#L40>`_
|
|
Number of states to consider for the diagonalization
|
|
|
|
`pouet <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/program_beginer_determinants.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
`routine <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/program_beginer_determinants.irp.f#L7>`_
|
|
Undocumented
|
|
|
|
`idx_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/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/Dets/psi_cas.irp.f#L62>`_
|
|
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_det_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/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_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/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_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/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/Dets/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/Dets/psi_cas.irp.f#L47>`_
|
|
CAS determinants sorted to accelerate the search of a random determinant in the wave
|
|
function.
|
|
|
|
`psi_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L46>`_
|
|
CAS determinants sorted to accelerate the search of a random determinant in the wave
|
|
function.
|
|
|
|
`psi_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L60>`_
|
|
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/Dets/psi_cas.irp.f#L61>`_
|
|
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/Dets/psi_cas.irp.f#L100>`_
|
|
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/Dets/psi_cas.irp.f#L99>`_
|
|
CAS determinants sorted to accelerate the search of a random determinant in the wave
|
|
function.
|
|
|
|
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/ref_bitmask.irp.f#L5>`_
|
|
Energy of the reference bitmask used in Slater rules
|
|
|
|
`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/ref_bitmask.irp.f#L3>`_
|
|
Energy of the reference bitmask used in Slater rules
|
|
|
|
`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/ref_bitmask.irp.f#L2>`_
|
|
Energy of the reference bitmask used in Slater rules
|
|
|
|
`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/ref_bitmask.irp.f#L4>`_
|
|
Energy of the reference bitmask used in Slater rules
|
|
|
|
`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/ref_bitmask.irp.f#L1>`_
|
|
Energy of the reference bitmask used in Slater rules
|
|
|
|
`expected_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L48>`_
|
|
Expected value of S2 : S*(S+1)
|
|
|
|
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L1>`_
|
|
Returns <S^2>
|
|
|
|
`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L82>`_
|
|
Undocumented
|
|
|
|
`s2_values <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L67>`_
|
|
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/Dets/s2.irp.f#L36>`_
|
|
z component of the Spin
|
|
|
|
`s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L37>`_
|
|
z component of the Spin
|
|
|
|
`prog_save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_for_casino.irp.f#L266>`_
|
|
Undocumented
|
|
|
|
`save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_for_casino.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
`save_dets_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_for_qmcchem.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
`save_for_qmc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_for_qmcchem.irp.f#L48>`_
|
|
Undocumented
|
|
|
|
`save_natorb <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_natorb.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L962>`_
|
|
Needed for diag_H_mat_elem
|
|
|
|
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1007>`_
|
|
Needed for diag_H_mat_elem
|
|
|
|
`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/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
|
|
|
|
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1139>`_
|
|
Build connection proxy between determinants
|
|
|
|
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L900>`_
|
|
Computes <i|H|i>
|
|
|
|
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L141>`_
|
|
Returns the two excitation operators between two doubly excited determinants and the phase
|
|
|
|
`get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/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/Dets/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/Dets/slater_rules.irp.f#L816>`_
|
|
Applies get_excitation_degree to an array of determinants
|
|
|
|
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L274>`_
|
|
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/Dets/slater_rules.irp.f#L1055>`_
|
|
Returns a list of occupation numbers from a bitstring
|
|
|
|
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1071>`_
|
|
Computes v_0 = H|u_0>
|
|
.br
|
|
n : number of determinants
|
|
.br
|
|
H_jj : array of <j|H|j>
|
|
|
|
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L355>`_
|
|
Returns <i|H|j> where i and j are determinants
|
|
|
|
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L492>`_
|
|
Returns <i|H|j> where i and j are determinants
|
|
|
|
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L631>`_
|
|
<key|H|psi> for the various Nstates
|
|
|
|
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L713>`_
|
|
<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/Dets/slater_rules.irp.f#L760>`_
|
|
<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/Dets/slater_rules.irp.f#L666>`_
|
|
<key|H|psi> for the various Nstates
|
|
|
|
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1131>`_
|
|
Number of integers to represent the connections between determinants
|
|
|
|
`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L473>`_
|
|
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
|
|
|
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L528>`_
|
|
Create a wave function from all possible alpha x beta determinants
|
|
|
|
`get_index_in_psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L131>`_
|
|
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/Dets/spindeterminants.irp.f#L212>`_
|
|
Returns the index of the determinant in the ``psi_det_beta_unique`` array
|
|
|
|
`n_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L54>`_
|
|
Unique alpha determinants
|
|
|
|
`n_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L91>`_
|
|
Unique beta determinants
|
|
|
|
`psi_det_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L25>`_
|
|
List of alpha determinants of psi_det
|
|
|
|
`psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L53>`_
|
|
Unique alpha determinants
|
|
|
|
`psi_det_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L39>`_
|
|
List of beta determinants of psi_det
|
|
|
|
`psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L90>`_
|
|
Unique beta determinants
|
|
|
|
`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L568>`_
|
|
SVD wave function
|
|
|
|
`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L569>`_
|
|
SVD wave function
|
|
|
|
`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L570>`_
|
|
SVD wave function
|
|
|
|
`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L457>`_
|
|
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
|
|
|
`psi_svd_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L398>`_
|
|
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
|
|
|
`psi_svd_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L397>`_
|
|
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
|
|
|
`psi_svd_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L396>`_
|
|
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
|
|
|
`spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L9>`_
|
|
Return an integer*8 corresponding to a determinant index for searching
|
|
|
|
`write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L294>`_
|
|
Undocumented
|
|
|
|
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/truncate_wf.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/utils.irp.f#L1>`_
|
|
H matrix on the basis of the slater determinants defined by psi_det
|
|
|
|
|
|
|