LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-02 11:25:26 +02:00
Code Issues Releases Wiki Activity
6ada723926
quantum_package/docs/source/modules/determinants.rst
Anthony Scemama fd93373543 Working on doc
2019-01-16 11:47:09 +01:00

4081 lines
80 KiB
ReStructuredText
Raw Blame History

This file contains invisible Unicode characters

This file contains invisible Unicode characters that are indistinguishable to humans but may be processed differently by a computer. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

.. _determinants:
.. program:: determinants
.. default-role:: option
============
determinants
============
Contains everything for the computation of the Hamiltonian matrix elements in the basis of orthogonal Slater determinants built on a restricted spin-orbitals basis.
The main providers for this module are:
* :option:`determinants n_states`: number of states to be computed
* `psi_det`: list of determinants in the wave function used in many routines/providers of the |QP|.
* `psi_coef`: list of coefficients, for all :option:`determinants n_states` states, and all determinants.
The main routines for this module are:
* `i_H_j`: computes the Hamiltonian matrix element between two arbitrary Slater determinants.
* `i_H_j_s2`: computes the Hamiltonian and (:math:`S^2`) matrix element between two arbitrary Slater determinants.
* `i_H_j_verbose`: returns the decomposition in terms of one- and two-body components of the Hamiltonian matrix elements between two arbitrary Slater determinants. Also return the fermionic phase factor.
* `i_H_psi`: computes the Hamiltonian matrix element between an arbitrary Slater determinant and a wave function composed of a sum of arbitrary Slater determinants.
For an example of how to use these routines and providers, take a look at :file:`example.irp.f`.
EZFIO parameters
----------------
.. option:: n_det_max
Maximum number of determinants in the wave function
Default: 1000000
.. option:: n_det_print_wf
Maximum number of determinants to be printed with the program print_wf
Default: 10000
.. option:: n_det_max_full
Maximum number of determinants where |H| is fully diagonalized
Default: 1000
.. option:: n_states
Number of states to consider
Default: 1
.. option:: read_wf
If |true|, read the wave function from the |EZFIO| file
Default: False
.. option:: s2_eig
Force the wave function to be an eigenfunction of |S^2|
Default: True
.. 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:: threshold_generators
Thresholds on generators (fraction of the square of the norm)
Default: 0.99
.. option:: n_int
Number of integers required to represent bitstrings (set in module :ref:`bitmask`)
.. option:: bit_kind
(set in module :ref:`bitmask`)
.. option:: mo_label
Label of the |MOs| on which the determinants are expressed
.. option:: n_det
Number of determinants in the current wave function
.. option:: psi_coef
Coefficients of the wave function
.. option:: psi_det
Determinants of the variational space
.. option:: expected_s2
Expected value of |S^2|
.. option:: target_energy
Energy that should be obtained when truncating the wave function (optional)
Default: 0.
.. option:: state_average_weight
Weight of the states in state-average calculations.
Providers
---------
.. c:var:: abs_psi_coef_max
.. code:: text
double precision, allocatable :: psi_coef_max (N_states)
double precision, allocatable :: psi_coef_min (N_states)
double precision, allocatable :: abs_psi_coef_max (N_states)
double precision, allocatable :: abs_psi_coef_min (N_states)
File: :file:`determinants.irp.f`
Max and min values of the coefficients
.. c:var:: abs_psi_coef_min
.. code:: text
double precision, allocatable :: psi_coef_max (N_states)
double precision, allocatable :: psi_coef_min (N_states)
double precision, allocatable :: abs_psi_coef_max (N_states)
double precision, allocatable :: abs_psi_coef_min (N_states)
File: :file:`determinants.irp.f`
Max and min values of the coefficients
.. c:var:: barycentric_electronic_energy
.. code:: text
double precision, allocatable :: barycentric_electronic_energy (N_states)
File: :file:`energy.irp.f`
:math:`E_n = \sum_i {c_i^{(n)}}^2 H_{ii}`
.. c:var:: c0_weight
.. code:: text
double precision, allocatable :: c0_weight (N_states)
File: :file:`density_matrix.irp.f`
Weight of the states in the selection : :math:`\frac{1}{c_0^2}` .
.. c:var:: det_alpha_norm
.. code:: text
double precision, allocatable :: det_alpha_norm (N_det_alpha_unique)
double precision, allocatable :: det_beta_norm (N_det_beta_unique)
File: :file:`spindeterminants.irp.f`
Norm of the :math:`\alpha` and :math:`\beta` spin determinants in the wave function:
:math:`||D_\alpha||_i = \sum_j C_{ij}^2`
.. c:var:: det_beta_norm
.. code:: text
double precision, allocatable :: det_alpha_norm (N_det_alpha_unique)
double precision, allocatable :: det_beta_norm (N_det_beta_unique)
File: :file:`spindeterminants.irp.f`
Norm of the :math:`\alpha` and :math:`\beta` spin determinants in the wave function:
:math:`||D_\alpha||_i = \sum_j C_{ij}^2`
.. c:var:: det_to_occ_pattern
.. code:: text
integer, allocatable :: det_to_occ_pattern (N_det)
File: :file:`occ_pattern.irp.f`
Returns the index of the occupation pattern for each determinant
.. c:var:: diag_algorithm
.. code:: text
character*(64) :: diag_algorithm
File: :file:`determinants.irp.f`
Diagonalization algorithm (Davidson or Lapack)
.. c:var:: diagonal_h_matrix_on_psi_det
.. code:: text
double precision, allocatable :: diagonal_h_matrix_on_psi_det (N_det)
File: :file:`energy.irp.f`
Diagonal of the Hamiltonian ordered as psi_det
.. c:var:: double_exc_bitmask
.. code:: text
integer(bit_kind), allocatable :: double_exc_bitmask (N_int,4,N_double_exc_bitmasks)
File: :file:`determinants_bitmasks.irp.f`
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.
.. c:var:: expected_s2
.. code:: text
double precision :: expected_s2
File: :file:`s2.irp.f`
Expected value of |S^2| : S*(S+1)
.. c:var:: fock_operator_closed_shell_ref_bitmask
.. code:: text
double precision, allocatable :: fock_operator_closed_shell_ref_bitmask (mo_num,mo_num)
File: :file:`single_excitations.irp.f`
.. c:var:: fock_wee_closed_shell
.. code:: text
double precision, allocatable :: fock_wee_closed_shell (mo_num,mo_num)
File: :file:`mono_excitations_bielec.irp.f`
.. c:var:: h_apply_buffer_allocated
.. code:: text
logical :: h_apply_buffer_allocated
integer(omp_lock_kind), allocatable :: h_apply_buffer_lock (64,0:nproc-1)
File: :file:`h_apply.irp.f`
Buffer of determinants/coefficients/perturbative energy for H_apply. Uninitialized. Filled by H_apply subroutines.
.. c:var:: h_apply_buffer_lock
.. code:: text
logical :: h_apply_buffer_allocated
integer(omp_lock_kind), allocatable :: h_apply_buffer_lock (64,0:nproc-1)
File: :file:`h_apply.irp.f`
Buffer of determinants/coefficients/perturbative energy for H_apply. Uninitialized. Filled by H_apply subroutines.
.. c:var:: h_matrix_all_dets
.. code:: text
double precision, allocatable :: h_matrix_all_dets (N_det,N_det)
File: :file:`utils.irp.f`
|H| matrix on the basis of the Slater determinants defined by psi_det
.. c:var:: h_matrix_cas
.. code:: text
double precision, allocatable :: h_matrix_cas (N_det_cas,N_det_cas)
File: :file:`psi_cas.irp.f`
.. c:var:: idx_cas
.. code:: text
integer(bit_kind), allocatable :: psi_cas (N_int,2,psi_det_size)
double precision, allocatable :: psi_cas_coef (psi_det_size,n_states)
integer, allocatable :: idx_cas (psi_det_size)
integer :: n_det_cas
File: :file:`psi_cas.irp.f`
|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.
.. c:var:: idx_non_cas
.. code:: text
integer(bit_kind), allocatable :: psi_non_cas (N_int,2,psi_det_size)
double precision, allocatable :: psi_non_cas_coef (psi_det_size,n_states)
integer, allocatable :: idx_non_cas (psi_det_size)
integer :: n_det_non_cas
File: :file:`psi_cas.irp.f`
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.
.. c:var:: max_degree_exc
.. code:: text
integer :: max_degree_exc
File: :file:`determinants.irp.f`
Maximum degree of excitation in the wave function with respect to the Hartree-Fock determinant.
.. c:var:: mo_energy_expval
.. code:: text
double precision, allocatable :: mo_energy_expval (N_states,mo_num,2,2)
File: :file:`mo_energy_expval.irp.f`
Third index is spin. Fourth index is 1:creation, 2:annihilation
.. c:var:: n_det
.. code:: text
integer :: n_det
File: :file:`determinants.irp.f`
Number of determinants in the wave function
.. c:var:: n_det_alpha_unique
.. code:: text
integer(bit_kind), allocatable :: psi_det_alpha_unique (N_int,psi_det_size)
integer :: n_det_alpha_unique
File: :file:`spindeterminants.irp.f_template_144`
Unique :math:`\alpha` determinants
.. c:var:: n_det_beta_unique
.. code:: text
integer(bit_kind), allocatable :: psi_det_beta_unique (N_int,psi_det_size)
integer :: n_det_beta_unique
File: :file:`spindeterminants.irp.f_template_144`
Unique :math:`\beta` determinants
.. c:var:: n_det_cas
.. code:: text
integer(bit_kind), allocatable :: psi_cas (N_int,2,psi_det_size)
double precision, allocatable :: psi_cas_coef (psi_det_size,n_states)
integer, allocatable :: idx_cas (psi_det_size)
integer :: n_det_cas
File: :file:`psi_cas.irp.f`
|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.
.. c:var:: n_det_non_cas
.. code:: text
integer(bit_kind), allocatable :: psi_non_cas (N_int,2,psi_det_size)
double precision, allocatable :: psi_non_cas_coef (psi_det_size,n_states)
integer, allocatable :: idx_non_cas (psi_det_size)
integer :: n_det_non_cas
File: :file:`psi_cas.irp.f`
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.
.. c:var:: n_double_exc_bitmasks
.. code:: text
integer :: n_double_exc_bitmasks
File: :file:`determinants_bitmasks.irp.f`
Number of double excitation bitmasks
.. c:var:: n_occ_pattern
.. code:: text
integer(bit_kind), allocatable :: psi_occ_pattern (N_int,2,psi_det_size)
integer :: n_occ_pattern
File: :file:`occ_pattern.irp.f`
Array of the occ_patterns present in the wave function.
psi_occ_pattern(:,1,j) = j-th occ_pattern of the wave function : represents all the single occupations
psi_occ_pattern(:,2,j) = j-th occ_pattern of the wave function : represents all the double occupations
The occ patterns are sorted by :c:func:`occ_pattern_search_key`
.. c:var:: n_single_exc_bitmasks
.. code:: text
integer :: n_single_exc_bitmasks
File: :file:`determinants_bitmasks.irp.f`
Number of single excitation bitmasks
.. c:var:: one_e_dm_ao_alpha
.. code:: text
double precision, allocatable :: one_e_dm_ao_alpha (ao_num,ao_num)
double precision, allocatable :: one_e_dm_ao_beta (ao_num,ao_num)
File: :file:`density_matrix.irp.f`
One body density matrix on the |AO| basis : :math:`\rho_{AO}(\alpha), \rho_{AO}(\beta)` .
.. c:var:: one_e_dm_ao_beta
.. code:: text
double precision, allocatable :: one_e_dm_ao_alpha (ao_num,ao_num)
double precision, allocatable :: one_e_dm_ao_beta (ao_num,ao_num)
File: :file:`density_matrix.irp.f`
One body density matrix on the |AO| basis : :math:`\rho_{AO}(\alpha), \rho_{AO}(\beta)` .
.. c:var:: one_e_dm_dagger_mo_spin_index
.. code:: text
double precision, allocatable :: one_e_dm_dagger_mo_spin_index (mo_num,mo_num,N_states,2)
File: :file:`density_matrix.irp.f`
.. c:var:: one_e_dm_mo
.. code:: text
double precision, allocatable :: one_e_dm_mo (mo_num,mo_num)
File: :file:`density_matrix.irp.f`
One-body density matrix
.. c:var:: one_e_dm_mo_alpha
.. code:: text
double precision, allocatable :: one_e_dm_mo_alpha (mo_num,mo_num,N_states)
double precision, allocatable :: one_e_dm_mo_beta (mo_num,mo_num,N_states)
File: :file:`density_matrix.irp.f`
:math:`\alpha` and :math:`\beta` one-body density matrix for each state
.. c:var:: one_e_dm_mo_alpha_average
.. code:: text
double precision, allocatable :: one_e_dm_mo_alpha_average (mo_num,mo_num)
double precision, allocatable :: one_e_dm_mo_beta_average (mo_num,mo_num)
File: :file:`density_matrix.irp.f`
:math:`\alpha` and :math:`\beta` one-body density matrix for each state
.. c:var:: one_e_dm_mo_beta
.. code:: text
double precision, allocatable :: one_e_dm_mo_alpha (mo_num,mo_num,N_states)
double precision, allocatable :: one_e_dm_mo_beta (mo_num,mo_num,N_states)
File: :file:`density_matrix.irp.f`
:math:`\alpha` and :math:`\beta` one-body density matrix for each state
.. c:var:: one_e_dm_mo_beta_average
.. code:: text
double precision, allocatable :: one_e_dm_mo_alpha_average (mo_num,mo_num)
double precision, allocatable :: one_e_dm_mo_beta_average (mo_num,mo_num)
File: :file:`density_matrix.irp.f`
:math:`\alpha` and :math:`\beta` one-body density matrix for each state
.. c:var:: one_e_dm_mo_diff
.. code:: text
double precision, allocatable :: one_e_dm_mo_diff (mo_num,mo_num,2:N_states)
File: :file:`density_matrix.irp.f`
Difference of the one-body density matrix with respect to the ground state
.. c:var:: one_e_dm_mo_spin_index
.. code:: text
double precision, allocatable :: one_e_dm_mo_spin_index (mo_num,mo_num,N_states,2)
File: :file:`density_matrix.irp.f`
.. c:var:: one_e_spin_density_ao
.. code:: text
double precision, allocatable :: one_e_spin_density_ao (ao_num,ao_num)
File: :file:`density_matrix.irp.f`
One body spin density matrix on the |AO| basis : :math:`\rho_{AO}(\alpha) - \rho_{AO}(\beta)`
.. c:var:: one_e_spin_density_mo
.. code:: text
double precision, allocatable :: one_e_spin_density_mo (mo_num,mo_num)
File: :file:`density_matrix.irp.f`
:math:`\rho(\alpha) - \rho(\beta)`
.. c:var:: psi_average_norm_contrib
.. code:: text
double precision, allocatable :: psi_average_norm_contrib (psi_det_size)
File: :file:`determinants.irp.f`
Contribution of determinants to the state-averaged density.
.. c:var:: psi_average_norm_contrib_sorted
.. code:: text
integer(bit_kind), allocatable :: psi_det_sorted (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted (psi_det_size,N_states)
double precision, allocatable :: psi_average_norm_contrib_sorted (psi_det_size)
integer, allocatable :: psi_det_sorted_order (psi_det_size)
File: :file:`determinants.irp.f`
Wave function sorted by determinants contribution to the norm (state-averaged)
psi_det_sorted_order(i) -> k : index in psi_det
.. c:var:: psi_bilinear_matrix
.. code:: text
double precision, allocatable :: psi_bilinear_matrix (N_det_alpha_unique,N_det_beta_unique,N_states)
File: :file:`spindeterminants.irp.f`
Coefficient matrix if the wave function is expressed in a bilinear form :
:math:`D_\alpha^\dagger.C.D_\beta`
.. c:var:: psi_bilinear_matrix_columns
.. code:: text
double precision, allocatable :: psi_bilinear_matrix_values (N_det,N_states)
integer, allocatable :: psi_bilinear_matrix_rows (N_det)
integer, allocatable :: psi_bilinear_matrix_columns (N_det)
integer, allocatable :: psi_bilinear_matrix_order (N_det)
File: :file:`spindeterminants.irp.f`
Sparse coefficient matrix if the wave function is expressed in a bilinear form : :math:`D_\alpha^\dagger.C.D_\beta`
Rows are :math:`\alpha` determinants and columns are :math:`\beta` .
Order refers to psi_det
.. c:var:: psi_bilinear_matrix_columns_loc
.. code:: text
integer, allocatable :: psi_bilinear_matrix_columns_loc (N_det_beta_unique+1)
File: :file:`spindeterminants.irp.f`
Sparse coefficient matrix if the wave function is expressed in a bilinear form :
:math:`D_\alpha^\dagger.C.D_\beta`
Rows are :math:`\alpha` determinants and columns are :math:`\beta` .
Order refers to :c:data:`psi_det`
.. c:var:: psi_bilinear_matrix_order
.. code:: text
double precision, allocatable :: psi_bilinear_matrix_values (N_det,N_states)
integer, allocatable :: psi_bilinear_matrix_rows (N_det)
integer, allocatable :: psi_bilinear_matrix_columns (N_det)
integer, allocatable :: psi_bilinear_matrix_order (N_det)
File: :file:`spindeterminants.irp.f`
Sparse coefficient matrix if the wave function is expressed in a bilinear form : :math:`D_\alpha^\dagger.C.D_\beta`
Rows are :math:`\alpha` determinants and columns are :math:`\beta` .
Order refers to psi_det
.. c:var:: psi_bilinear_matrix_order_reverse
.. code:: text
integer, allocatable :: psi_bilinear_matrix_order_reverse (N_det)
File: :file:`spindeterminants.irp.f`
Order which allows to go from :c:data:`psi_bilinear_matrix` to :c:data:`psi_det`
.. c:var:: psi_bilinear_matrix_order_transp_reverse
.. code:: text
integer, allocatable :: psi_bilinear_matrix_order_transp_reverse (N_det)
File: :file:`spindeterminants.irp.f`
Order which allows to go from :c:data:`psi_bilinear_matrix_order_transp` to :c:data:`psi_bilinear_matrix`
.. c:var:: psi_bilinear_matrix_rows
.. code:: text
double precision, allocatable :: psi_bilinear_matrix_values (N_det,N_states)
integer, allocatable :: psi_bilinear_matrix_rows (N_det)
integer, allocatable :: psi_bilinear_matrix_columns (N_det)
integer, allocatable :: psi_bilinear_matrix_order (N_det)
File: :file:`spindeterminants.irp.f`
Sparse coefficient matrix if the wave function is expressed in a bilinear form : :math:`D_\alpha^\dagger.C.D_\beta`
Rows are :math:`\alpha` determinants and columns are :math:`\beta` .
Order refers to psi_det
.. c:var:: psi_bilinear_matrix_transp_columns
.. code:: text
double precision, allocatable :: psi_bilinear_matrix_transp_values (N_det,N_states)
integer, allocatable :: psi_bilinear_matrix_transp_rows (N_det)
integer, allocatable :: psi_bilinear_matrix_transp_columns (N_det)
integer, allocatable :: psi_bilinear_matrix_transp_order (N_det)
File: :file:`spindeterminants.irp.f`
Transpose of :c:data:`psi_bilinear_matrix`
:math:`D_\beta^\dagger.C^\dagger.D_\alpha`
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major format.
.. c:var:: psi_bilinear_matrix_transp_order
.. code:: text
double precision, allocatable :: psi_bilinear_matrix_transp_values (N_det,N_states)
integer, allocatable :: psi_bilinear_matrix_transp_rows (N_det)
integer, allocatable :: psi_bilinear_matrix_transp_columns (N_det)
integer, allocatable :: psi_bilinear_matrix_transp_order (N_det)
File: :file:`spindeterminants.irp.f`
Transpose of :c:data:`psi_bilinear_matrix`
:math:`D_\beta^\dagger.C^\dagger.D_\alpha`
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major format.
.. c:var:: psi_bilinear_matrix_transp_rows
.. code:: text
double precision, allocatable :: psi_bilinear_matrix_transp_values (N_det,N_states)
integer, allocatable :: psi_bilinear_matrix_transp_rows (N_det)
integer, allocatable :: psi_bilinear_matrix_transp_columns (N_det)
integer, allocatable :: psi_bilinear_matrix_transp_order (N_det)
File: :file:`spindeterminants.irp.f`
Transpose of :c:data:`psi_bilinear_matrix`
:math:`D_\beta^\dagger.C^\dagger.D_\alpha`
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major format.
.. c:var:: psi_bilinear_matrix_transp_rows_loc
.. code:: text
integer, allocatable :: psi_bilinear_matrix_transp_rows_loc (N_det_alpha_unique+1)
File: :file:`spindeterminants.irp.f`
Location of the columns in the :c:data:`psi_bilinear_matrix`
.. c:var:: psi_bilinear_matrix_transp_values
.. code:: text
double precision, allocatable :: psi_bilinear_matrix_transp_values (N_det,N_states)
integer, allocatable :: psi_bilinear_matrix_transp_rows (N_det)
integer, allocatable :: psi_bilinear_matrix_transp_columns (N_det)
integer, allocatable :: psi_bilinear_matrix_transp_order (N_det)
File: :file:`spindeterminants.irp.f`
Transpose of :c:data:`psi_bilinear_matrix`
:math:`D_\beta^\dagger.C^\dagger.D_\alpha`
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major format.
.. c:var:: psi_bilinear_matrix_values
.. code:: text
double precision, allocatable :: psi_bilinear_matrix_values (N_det,N_states)
integer, allocatable :: psi_bilinear_matrix_rows (N_det)
integer, allocatable :: psi_bilinear_matrix_columns (N_det)
integer, allocatable :: psi_bilinear_matrix_order (N_det)
File: :file:`spindeterminants.irp.f`
Sparse coefficient matrix if the wave function is expressed in a bilinear form : :math:`D_\alpha^\dagger.C.D_\beta`
Rows are :math:`\alpha` determinants and columns are :math:`\beta` .
Order refers to psi_det
.. c:var:: psi_cas
.. code:: text
integer(bit_kind), allocatable :: psi_cas (N_int,2,psi_det_size)
double precision, allocatable :: psi_cas_coef (psi_det_size,n_states)
integer, allocatable :: idx_cas (psi_det_size)
integer :: n_det_cas
File: :file:`psi_cas.irp.f`
|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.
.. c:var:: psi_cas_coef
.. code:: text
integer(bit_kind), allocatable :: psi_cas (N_int,2,psi_det_size)
double precision, allocatable :: psi_cas_coef (psi_det_size,n_states)
integer, allocatable :: idx_cas (psi_det_size)
integer :: n_det_cas
File: :file:`psi_cas.irp.f`
|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.
.. c:var:: psi_cas_coef_sorted_bit
.. code:: text
integer(bit_kind), allocatable :: psi_cas_sorted_bit (N_int,2,psi_det_size)
double precision, allocatable :: psi_cas_coef_sorted_bit (psi_det_size,N_states)
File: :file:`psi_cas.irp.f`
|CAS| determinants sorted to accelerate the search of a random determinant in the wave function.
.. c:var:: psi_cas_energy
.. code:: text
double precision, allocatable :: psi_cas_energy (N_states)
File: :file:`psi_cas.irp.f`
Variational energy of :math:`\Psi_{CAS}` , where :math:`\Psi_{CAS} = \sum_{I \in CAS} \I \rangle \langle I | \Psi \rangle` .
.. c:var:: psi_cas_energy_diagonalized
.. code:: text
double precision, allocatable :: psi_coef_cas_diagonalized (N_det_cas,N_states)
double precision, allocatable :: psi_cas_energy_diagonalized (N_states)
File: :file:`psi_cas.irp.f`
.. c:var:: psi_cas_sorted_bit
.. code:: text
integer(bit_kind), allocatable :: psi_cas_sorted_bit (N_int,2,psi_det_size)
double precision, allocatable :: psi_cas_coef_sorted_bit (psi_det_size,N_states)
File: :file:`psi_cas.irp.f`
|CAS| determinants sorted to accelerate the search of a random determinant in the wave function.
.. c:var:: psi_coef
.. code:: text
double precision, allocatable :: psi_coef (psi_det_size,N_states)
File: :file:`determinants.irp.f`
The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file is empty.
.. c:var:: psi_coef_cas_diagonalized
.. code:: text
double precision, allocatable :: psi_coef_cas_diagonalized (N_det_cas,N_states)
double precision, allocatable :: psi_cas_energy_diagonalized (N_states)
File: :file:`psi_cas.irp.f`
.. c:var:: psi_coef_max
.. code:: text
double precision, allocatable :: psi_coef_max (N_states)
double precision, allocatable :: psi_coef_min (N_states)
double precision, allocatable :: abs_psi_coef_max (N_states)
double precision, allocatable :: abs_psi_coef_min (N_states)
File: :file:`determinants.irp.f`
Max and min values of the coefficients
.. c:var:: psi_coef_min
.. code:: text
double precision, allocatable :: psi_coef_max (N_states)
double precision, allocatable :: psi_coef_min (N_states)
double precision, allocatable :: abs_psi_coef_max (N_states)
double precision, allocatable :: abs_psi_coef_min (N_states)
File: :file:`determinants.irp.f`
Max and min values of the coefficients
.. c:var:: psi_coef_sorted
.. code:: text
integer(bit_kind), allocatable :: psi_det_sorted (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted (psi_det_size,N_states)
double precision, allocatable :: psi_average_norm_contrib_sorted (psi_det_size)
integer, allocatable :: psi_det_sorted_order (psi_det_size)
File: :file:`determinants.irp.f`
Wave function sorted by determinants contribution to the norm (state-averaged)
psi_det_sorted_order(i) -> k : index in psi_det
.. c:var:: psi_coef_sorted_bit
.. code:: text
integer(bit_kind), allocatable :: psi_det_sorted_bit (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted_bit (psi_det_size,N_states)
File: :file:`determinants.irp.f`
Determinants on which we apply :math:`\langle i|H|psi \rangle` for perturbation. They are sorted by determinants interpreted as integers. Useful to accelerate the search of a random determinant in the wave function.
.. c:var:: psi_det
.. code:: text
integer(bit_kind), allocatable :: psi_det (N_int,2,psi_det_size)
File: :file:`determinants.irp.f`
The determinants of the wave function. Initialized with Hartree-Fock if the |EZFIO| file is empty.
.. c:var:: psi_det_alpha
.. code:: text
integer(bit_kind), allocatable :: psi_det_alpha (N_int,psi_det_size)
File: :file:`spindeterminants.irp.f`
List of :math:`\alpha` determinants of psi_det
.. c:var:: psi_det_alpha_unique
.. code:: text
integer(bit_kind), allocatable :: psi_det_alpha_unique (N_int,psi_det_size)
integer :: n_det_alpha_unique
File: :file:`spindeterminants.irp.f_template_144`
Unique :math:`\alpha` determinants
.. c:var:: psi_det_beta
.. code:: text
integer(bit_kind), allocatable :: psi_det_beta (N_int,psi_det_size)
File: :file:`spindeterminants.irp.f`
List of :math:`\beta` determinants of psi_det
.. c:var:: psi_det_beta_unique
.. code:: text
integer(bit_kind), allocatable :: psi_det_beta_unique (N_int,psi_det_size)
integer :: n_det_beta_unique
File: :file:`spindeterminants.irp.f_template_144`
Unique :math:`\beta` determinants
.. c:var:: psi_det_hii
.. code:: text
double precision, allocatable :: psi_det_hii (N_det)
File: :file:`determinants.irp.f`
:math:`\langle i|h|i \rangle` for all determinants.
.. c:var:: psi_det_size
.. code:: text
integer :: psi_det_size
File: :file:`determinants.irp.f`
Size of the psi_det and psi_coef arrays
.. c:var:: psi_det_sorted
.. code:: text
integer(bit_kind), allocatable :: psi_det_sorted (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted (psi_det_size,N_states)
double precision, allocatable :: psi_average_norm_contrib_sorted (psi_det_size)
integer, allocatable :: psi_det_sorted_order (psi_det_size)
File: :file:`determinants.irp.f`
Wave function sorted by determinants contribution to the norm (state-averaged)
psi_det_sorted_order(i) -> k : index in psi_det
.. c:var:: psi_det_sorted_bit
.. code:: text
integer(bit_kind), allocatable :: psi_det_sorted_bit (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted_bit (psi_det_size,N_states)
File: :file:`determinants.irp.f`
Determinants on which we apply :math:`\langle i|H|psi \rangle` for perturbation. They are sorted by determinants interpreted as integers. Useful to accelerate the search of a random determinant in the wave function.
.. c:var:: psi_det_sorted_order
.. code:: text
integer(bit_kind), allocatable :: psi_det_sorted (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted (psi_det_size,N_states)
double precision, allocatable :: psi_average_norm_contrib_sorted (psi_det_size)
integer, allocatable :: psi_det_sorted_order (psi_det_size)
File: :file:`determinants.irp.f`
Wave function sorted by determinants contribution to the norm (state-averaged)
psi_det_sorted_order(i) -> k : index in psi_det
.. c:var:: psi_energy_h_core
.. code:: text
double precision, allocatable :: psi_energy_h_core (N_states)
File: :file:`psi_energy_mono_elec.irp.f`
psi_energy_h_core = :math:`\langle \Psi | h_{core} |\Psi \rangle`
computed using the :c:data:`one_e_dm_mo_alpha` + :c:data:`one_e_dm_mo_beta` and :c:data:`mo_one_e_integrals`
.. c:var:: psi_non_cas
.. code:: text
integer(bit_kind), allocatable :: psi_non_cas (N_int,2,psi_det_size)
double precision, allocatable :: psi_non_cas_coef (psi_det_size,n_states)
integer, allocatable :: idx_non_cas (psi_det_size)
integer :: n_det_non_cas
File: :file:`psi_cas.irp.f`
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.
.. c:var:: psi_non_cas_coef
.. code:: text
integer(bit_kind), allocatable :: psi_non_cas (N_int,2,psi_det_size)
double precision, allocatable :: psi_non_cas_coef (psi_det_size,n_states)
integer, allocatable :: idx_non_cas (psi_det_size)
integer :: n_det_non_cas
File: :file:`psi_cas.irp.f`
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.
.. c:var:: psi_non_cas_coef_sorted_bit
.. code:: text
integer(bit_kind), allocatable :: psi_non_cas_sorted_bit (N_int,2,psi_det_size)
double precision, allocatable :: psi_non_cas_coef_sorted_bit (psi_det_size,N_states)
File: :file:`psi_cas.irp.f`
|CAS| determinants sorted to accelerate the search of a random determinant in the wave function.
.. c:var:: psi_non_cas_sorted_bit
.. code:: text
integer(bit_kind), allocatable :: psi_non_cas_sorted_bit (N_int,2,psi_det_size)
double precision, allocatable :: psi_non_cas_coef_sorted_bit (psi_det_size,N_states)
File: :file:`psi_cas.irp.f`
|CAS| determinants sorted to accelerate the search of a random determinant in the wave function.
.. c:var:: psi_occ_pattern
.. code:: text
integer(bit_kind), allocatable :: psi_occ_pattern (N_int,2,psi_det_size)
integer :: n_occ_pattern
File: :file:`occ_pattern.irp.f`
Array of the occ_patterns present in the wave function.
psi_occ_pattern(:,1,j) = j-th occ_pattern of the wave function : represents all the single occupations
psi_occ_pattern(:,2,j) = j-th occ_pattern of the wave function : represents all the double occupations
The occ patterns are sorted by :c:func:`occ_pattern_search_key`
.. c:var:: psi_occ_pattern_hii
.. code:: text
double precision, allocatable :: psi_occ_pattern_hii (N_occ_pattern)
File: :file:`occ_pattern.irp.f`
:math:`\langle I|H|I \rangle` where :math:`|I\rangle` is an occupation pattern. This is the minimum :math:`H_{ii}` , where the :math:`|i\rangle` are the determinants of :math:`|I\rangle` .
.. c:var:: ref_bitmask_e_n_energy
.. code:: text
double precision :: ref_bitmask_energy
double precision :: ref_bitmask_one_e_energy
double precision :: ref_bitmask_kinetic_energy
double precision :: ref_bitmask_e_n_energy
double precision :: ref_bitmask_two_e_energy
File: :file:`ref_bitmask.irp.f`
Energy of the reference bitmask used in Slater rules
.. c:var:: ref_bitmask_energy
.. code:: text
double precision :: ref_bitmask_energy
double precision :: ref_bitmask_one_e_energy
double precision :: ref_bitmask_kinetic_energy
double precision :: ref_bitmask_e_n_energy
double precision :: ref_bitmask_two_e_energy
File: :file:`ref_bitmask.irp.f`
Energy of the reference bitmask used in Slater rules
.. c:var:: ref_bitmask_kinetic_energy
.. code:: text
double precision :: ref_bitmask_energy
double precision :: ref_bitmask_one_e_energy
double precision :: ref_bitmask_kinetic_energy
double precision :: ref_bitmask_e_n_energy
double precision :: ref_bitmask_two_e_energy
File: :file:`ref_bitmask.irp.f`
Energy of the reference bitmask used in Slater rules
.. c:var:: ref_bitmask_one_e_energy
.. code:: text
double precision :: ref_bitmask_energy
double precision :: ref_bitmask_one_e_energy
double precision :: ref_bitmask_kinetic_energy
double precision :: ref_bitmask_e_n_energy
double precision :: ref_bitmask_two_e_energy
File: :file:`ref_bitmask.irp.f`
Energy of the reference bitmask used in Slater rules
.. c:var:: ref_bitmask_two_e_energy
.. code:: text
double precision :: ref_bitmask_energy
double precision :: ref_bitmask_one_e_energy
double precision :: ref_bitmask_kinetic_energy
double precision :: ref_bitmask_e_n_energy
double precision :: ref_bitmask_two_e_energy
File: :file:`ref_bitmask.irp.f`
Energy of the reference bitmask used in Slater rules
.. c:var:: ref_closed_shell_bitmask
.. code:: text
integer(bit_kind), allocatable :: ref_closed_shell_bitmask (N_int,2)
File: :file:`single_excitations.irp.f`
.. c:var:: s2_matrix_all_dets
.. code:: text
double precision, allocatable :: s2_matrix_all_dets (N_det,N_det)
File: :file:`utils.irp.f`
|S^2| matrix on the basis of the Slater determinants defined by psi_det
.. c:var:: s2_values
.. code:: text
double precision, allocatable :: s2_values (N_states)
File: :file:`s2.irp.f`
array of the averaged values of the S^2 operator on the various states
.. c:var:: s_z
.. code:: text
double precision :: s_z
double precision :: s_z2_sz
File: :file:`s2.irp.f`
z component of the Spin
.. c:var:: s_z2_sz
.. code:: text
double precision :: s_z
double precision :: s_z2_sz
File: :file:`s2.irp.f`
z component of the Spin
.. c:var:: single_exc_bitmask
.. code:: text
integer(bit_kind), allocatable :: single_exc_bitmask (N_int,2,N_single_exc_bitmasks)
File: :file:`determinants_bitmasks.irp.f`
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.
.. c:var:: singles_alpha_csc
.. code:: text
integer, allocatable :: singles_alpha_csc (singles_alpha_csc_size)
File: :file:`spindeterminants.irp.f`
Indices of all single excitations
.. c:var:: singles_alpha_csc_idx
.. code:: text
integer*8, allocatable :: singles_alpha_csc_idx (N_det_alpha_unique+1)
integer*8 :: singles_alpha_csc_size
File: :file:`spindeterminants.irp.f`
singles_alpha_csc_size : Dimension of the :c:data:`singles_alpha_csc` array
singles_alpha_csc_idx : Index where the single excitations of determinant i start
.. c:var:: singles_alpha_csc_size
.. code:: text
integer*8, allocatable :: singles_alpha_csc_idx (N_det_alpha_unique+1)
integer*8 :: singles_alpha_csc_size
File: :file:`spindeterminants.irp.f`
singles_alpha_csc_size : Dimension of the :c:data:`singles_alpha_csc` array
singles_alpha_csc_idx : Index where the single excitations of determinant i start
.. c:var:: singles_beta_csc
.. code:: text
integer, allocatable :: singles_beta_csc (singles_beta_csc_size)
File: :file:`spindeterminants.irp.f`
Indices of all single excitations
.. c:var:: singles_beta_csc_idx
.. code:: text
integer*8, allocatable :: singles_beta_csc_idx (N_det_beta_unique+1)
integer*8 :: singles_beta_csc_size
File: :file:`spindeterminants.irp.f`
singles_beta_csc_size : Dimension of the :c:data:`singles_beta_csc` array
singles_beta_csc_idx : Index where the single excitations of determinant i start
.. c:var:: singles_beta_csc_size
.. code:: text
integer*8, allocatable :: singles_beta_csc_idx (N_det_beta_unique+1)
integer*8 :: singles_beta_csc_size
File: :file:`spindeterminants.irp.f`
singles_beta_csc_size : Dimension of the :c:data:`singles_beta_csc` array
singles_beta_csc_idx : Index where the single excitations of determinant i start
.. c:var:: state_average_weight
.. code:: text
double precision, allocatable :: state_average_weight (N_states)
File: :file:`density_matrix.irp.f`
Weights in the state-average calculation of the density matrix
.. c:var:: weight_occ_pattern
.. code:: text
double precision, allocatable :: weight_occ_pattern (N_occ_pattern,N_states)
File: :file:`occ_pattern.irp.f`
Weight of the occupation patterns in the wave function
Subroutines / functions
-----------------------
.. c:function:: a_operator
.. code:: text
subroutine a_operator(iorb,ispin,key,hjj,Nint,na,nb)
File: :file:`slater_rules.irp.f`
Needed for :c:func:`diag_H_mat_elem`.
.. c:function:: a_operator_two_e
.. code:: text
subroutine a_operator_two_e(iorb,ispin,key,hjj,Nint,na,nb)
File: :file:`slater_rules_wee_mono.irp.f`
Needed for :c:func:`diag_Wee_mat_elem`.
.. c:function:: ac_operator
.. code:: text
subroutine ac_operator(iorb,ispin,key,hjj,Nint,na,nb)
File: :file:`slater_rules.irp.f`
Needed for :c:func:`diag_H_mat_elem`.
.. c:function:: ac_operator_two_e
.. code:: text
subroutine ac_operator_two_e(iorb,ispin,key,hjj,Nint,na,nb)
File: :file:`slater_rules_wee_mono.irp.f`
Needed for :c:func:`diag_Wee_mat_elem`.
.. c:function:: apply_excitation
.. code:: text
subroutine apply_excitation(det, exc, res, ok, Nint)
File: :file:`determinants.irp.f`
.. c:function:: apply_hole
.. code:: text
subroutine apply_hole(det, s1, h1, res, ok, Nint)
File: :file:`determinants.irp.f`
.. c:function:: apply_holes
.. code:: text
subroutine apply_holes(det, s1, h1, s2, h2, res, ok, Nint)
File: :file:`determinants.irp.f`
.. c:function:: apply_particle
.. code:: text
subroutine apply_particle(det, s1, p1, res, ok, Nint)
File: :file:`determinants.irp.f`
.. c:function:: apply_particles
.. code:: text
subroutine apply_particles(det, s1, p1, s2, p2, res, ok, Nint)
File: :file:`determinants.irp.f`
.. c:function:: au0_h_au0
.. code:: text
subroutine au0_h_au0(energies,psi_in,psi_in_coef,ndet,dim_psi_coef)
File: :file:`mo_energy_expval.irp.f`
.. c:function:: bitstring_to_list_ab
.. code:: text
subroutine bitstring_to_list_ab( string, list, n_elements, Nint)
File: :file:`slater_rules.irp.f`
Gives the inidices(+1) of the bits set to 1 in the bit string For alpha/beta determinants.
.. c:function:: build_fock_tmp
.. code:: text
subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
File: :file:`fock_diag.irp.f`
Build the diagonal of the Fock matrix corresponding to a generator determinant. :math:`F_{00}` is :math:`\langle i|H|i \rangle = E_0` .
.. c:function:: connected_to_ref
.. code:: text
integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
File: :file:`connected_to_ref.irp.f`
input : key : a given Slater determinant
: keys: a list of Slater determinants
: Ndet: the number of Slater determinants in keys
: N_past_in the number of Slater determinants for the connectivity research
output : 0 : key not connected to the N_past_in first Slater determinants in keys
i : key is connected to determinant i of keys
-i : key is the ith determinant of the reference wf keys
.. c:function:: connected_to_ref_by_mono
.. code:: text
integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet)
File: :file:`connected_to_ref.irp.f`
Returns |true| is ``key`` is connected to the reference by a single excitation. input : key : a given Slater determinant
: keys: a list of Slater determinants
: Ndet: the number of Slater determinants in keys
: N_past_in the number of Slater determinants for the connectivity research
output : 0 : key not connected by a MONO EXCITATION to the N_past_in first Slater determinants in keys
i : key is connected by a MONO EXCITATION to determinant i of keys
-i : key is the ith determinant of the reference wf keys
.. c:function:: copy_h_apply_buffer_to_wf
.. code:: text
subroutine copy_H_apply_buffer_to_wf
File: :file:`h_apply.irp.f`
Copies the H_apply buffer to psi_coef. After calling this subroutine, N_det, psi_det and psi_coef need to be touched
.. c:function:: copy_psi_bilinear_to_psi
.. code:: text
subroutine copy_psi_bilinear_to_psi(psi, isize)
File: :file:`spindeterminants.irp.f`
Overwrites :c:data:`psi_det` and :c:data:`psi_coef` with the wave function in bilinear order
.. c:function:: create_microlist
.. code:: text
subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
File: :file:`filter_connected.irp.f`
.. c:function:: create_minilist
.. code:: text
subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint)
File: :file:`slater_rules.irp.f`
.. c:function:: create_minilist_find_previous
.. code:: text
subroutine create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
File: :file:`slater_rules.irp.f`
.. c:function:: create_wf_of_psi_bilinear_matrix
.. code:: text
subroutine create_wf_of_psi_bilinear_matrix(truncate)
File: :file:`spindeterminants.irp.f`
Generates a wave function containing all possible products of :math:`\alpha` and :math:`\beta` determinants
.. c:function:: decode_exc
.. code:: text
subroutine decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
File: :file:`slater_rules.irp.f`
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
.. c:function:: decode_exc_spin
.. code:: text
subroutine decode_exc_spin(exc,h1,p1,h2,p2)
File: :file:`slater_rules.irp.f`
Decodes the exc arrays returned by get_excitation.
h1,h2 : Holes
p1,p2 : Particles
.. c:function:: det_inf
.. code:: text
logical function det_inf(key1, key2, Nint)
File: :file:`sort_dets_ab.irp.f`
Ordering function for determinants.
.. c:function:: det_search_key
.. code:: text
integer*8 function det_search_key(det,Nint)
File: :file:`connected_to_ref.irp.f`
Return an integer*8 corresponding to a determinant index for searching
.. c:function:: detcmp
.. code:: text
integer function detCmp(a,b,Nint)
File: :file:`determinants.irp.f`
.. c:function:: deteq
.. code:: text
logical function detEq(a,b,Nint)
File: :file:`determinants.irp.f`
.. c:function:: diag_h_mat_elem
.. code:: text
double precision function diag_H_mat_elem(det_in,Nint)
File: :file:`slater_rules.irp.f`
Computes :math:`\langle i|H|i \rangle` .
.. c:function:: diag_h_mat_elem_au0_h_au0
.. code:: text
subroutine diag_H_mat_elem_au0_h_au0(det_in,Nint,hii)
File: :file:`mo_energy_expval.irp.f`
Computes :math:`\langle i|H|i \rangle` for any determinant :math:`|i\rangle` . Used for wave functions with an additional electron.
.. c:function:: diag_h_mat_elem_fock
.. code:: text
double precision function diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
File: :file:`slater_rules.irp.f`
Computes :math:`\langle i|H|i \rangle` when :math:`i` is at most a double excitation from a reference.
.. c:function:: diag_h_mat_elem_one_e
.. code:: text
double precision function diag_H_mat_elem_one_e(det_in,Nint)
File: :file:`slater_rules_wee_mono.irp.f`
Computes :math:`\langle i|H|i \rangle` .
.. c:function:: diag_s_mat_elem
.. code:: text
double precision function diag_S_mat_elem(key_i,Nint)
File: :file:`s2.irp.f`
Returns <i|S^2|i>
.. c:function:: diag_wee_mat_elem
.. code:: text
double precision function diag_wee_mat_elem(det_in,Nint)
File: :file:`slater_rules_wee_mono.irp.f`
Computes :math:`\langle i|H|i \rangle` .
.. c:function:: do_mono_excitation
.. code:: text
subroutine do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
File: :file:`create_excitations.irp.f`
Apply the single 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
.. c:function:: example_determinants
.. code:: text
subroutine example_determinants
File: :file:`example.irp.f`
subroutine that illustrates the main features available in determinants
.. c:function:: example_determinants_psi_det
.. code:: text
subroutine example_determinants_psi_det
File: :file:`example.irp.f`
subroutine that illustrates the main features available in determinants using the psi_det/psi_coef
.. c:function:: fill_h_apply_buffer_no_selection
.. code:: text
subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
File: :file:`h_apply.irp.f`
Fill the H_apply buffer with determiants for |CISD|
.. c:function:: filter_connected
.. code:: text
subroutine filter_connected(key1,key2,Nint,sze,idx)
File: :file:`filter_connected.irp.f`
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
.. c:function:: filter_connected_i_h_psi0
.. code:: text
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
File: :file:`filter_connected.irp.f`
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
.. c:function:: filter_not_connected
.. code:: text
subroutine filter_not_connected(key1,key2,Nint,sze,idx)
File: :file:`filter_connected.irp.f`
Returns the array idx which contains the index of the
determinants in the array key1 that DO NOT interact
via the H operator with key2.
idx(0) is the number of determinants that DO NOT interact with key1
.. c:function:: generate_all_alpha_beta_det_products
.. code:: text
subroutine generate_all_alpha_beta_det_products
File: :file:`spindeterminants.irp.f`
Creates a wave function from all possible :math:`\alpha \times \beta` determinants
.. c:function:: get_all_spin_doubles
.. code:: text
subroutine get_all_spin_doubles(buffer, idx, spindet, Nint, size_buffer, doubles, n_doubles)
File: :file:`spindeterminants.irp.f`
Returns the indices of all the double excitations in the list of unique :math:`\alpha` determinants.
.. c:function:: get_all_spin_doubles_1
.. code:: text
subroutine get_all_spin_doubles_1(buffer, idx, spindet, size_buffer, doubles, n_doubles)
File: :file:`spindeterminants.irp.f`
Returns the indices of all the double excitations in the list of unique :math:`\alpha` determinants.
.. c:function:: get_all_spin_doubles_2
.. code:: text
subroutine get_all_spin_doubles_2(buffer, idx, spindet, size_buffer, doubles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1291`
Returns the indices of all the double excitations in the list of unique :math:`lpha` determinants.
.. c:function:: get_all_spin_doubles_3
.. code:: text
subroutine get_all_spin_doubles_3(buffer, idx, spindet, size_buffer, doubles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1291`
Returns the indices of all the double excitations in the list of unique :math:`lpha` determinants.
.. c:function:: get_all_spin_doubles_4
.. code:: text
subroutine get_all_spin_doubles_4(buffer, idx, spindet, size_buffer, doubles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1291`
Returns the indices of all the double excitations in the list of unique :math:`lpha` determinants.
.. c:function:: get_all_spin_doubles_n_int
.. code:: text
subroutine get_all_spin_doubles_N_int(buffer, idx, spindet, size_buffer, doubles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1291`
Returns the indices of all the double excitations in the list of unique :math:`lpha` determinants.
.. c:function:: get_all_spin_singles
.. code:: text
subroutine get_all_spin_singles(buffer, idx, spindet, Nint, size_buffer, singles, n_singles)
File: :file:`spindeterminants.irp.f`
Returns the indices of all the single excitations in the list of unique :math:`\alpha` determinants.
.. c:function:: get_all_spin_singles_1
.. code:: text
subroutine get_all_spin_singles_1(buffer, idx, spindet, size_buffer, singles, n_singles)
File: :file:`spindeterminants.irp.f`
Returns the indices of all the single excitations in the list of unique :math:`\alpha` determinants.
.. c:function:: get_all_spin_singles_2
.. code:: text
subroutine get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_singles)
File: :file:`spindeterminants.irp.f_template_1291`
Returns the indices of all the single excitations in the list of unique :math:`lpha` determinants.
.. c:function:: get_all_spin_singles_3
.. code:: text
subroutine get_all_spin_singles_3(buffer, idx, spindet, size_buffer, singles, n_singles)
File: :file:`spindeterminants.irp.f_template_1291`
Returns the indices of all the single excitations in the list of unique :math:`lpha` determinants.
.. c:function:: get_all_spin_singles_4
.. code:: text
subroutine get_all_spin_singles_4(buffer, idx, spindet, size_buffer, singles, n_singles)
File: :file:`spindeterminants.irp.f_template_1291`
Returns the indices of all the single excitations in the list of unique :math:`lpha` determinants.
.. c:function:: get_all_spin_singles_and_doubles
.. code:: text
subroutine get_all_spin_singles_and_doubles(buffer, idx, spindet, Nint, size_buffer, singles, doubles, n_singles, n_doubles)
File: :file:`spindeterminants.irp.f`
Returns the indices of all the single and double excitations in the list of unique :math:`\alpha` determinants.
Warning: The buffer is transposed.
.. c:function:: get_all_spin_singles_and_doubles_1
.. code:: text
subroutine get_all_spin_singles_and_doubles_1(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
File: :file:`spindeterminants.irp.f`
Returns the indices of all the single and double excitations in the list of unique :math:`\alpha` determinants.
/!\ : The buffer is transposed !
.. c:function:: get_all_spin_singles_and_doubles_2
.. code:: text
subroutine get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1291`
Returns the indices of all the single and double excitations in the list of unique :math:`lpha` determinants.
/!\ : The buffer is transposed !
.. c:function:: get_all_spin_singles_and_doubles_3
.. code:: text
subroutine get_all_spin_singles_and_doubles_3(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1291`
Returns the indices of all the single and double excitations in the list of unique :math:`lpha` determinants.
/!\ : The buffer is transposed !
.. c:function:: get_all_spin_singles_and_doubles_4
.. code:: text
subroutine get_all_spin_singles_and_doubles_4(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1291`
Returns the indices of all the single and double excitations in the list of unique :math:`lpha` determinants.
/!\ : The buffer is transposed !
.. c:function:: get_all_spin_singles_and_doubles_n_int
.. code:: text
subroutine get_all_spin_singles_and_doubles_N_int(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1291`
Returns the indices of all the single and double excitations in the list of unique :math:`lpha` determinants.
/!\ : The buffer is transposed !
.. c:function:: get_all_spin_singles_n_int
.. code:: text
subroutine get_all_spin_singles_N_int(buffer, idx, spindet, size_buffer, singles, n_singles)
File: :file:`spindeterminants.irp.f_template_1291`
Returns the indices of all the single excitations in the list of unique :math:`lpha` determinants.
.. c:function:: get_double_excitation
.. code:: text
subroutine get_double_excitation(det1,det2,exc,phase,Nint)
File: :file:`slater_rules.irp.f`
Returns the two excitation operators between two doubly excited determinants and the phase.
.. c:function:: get_double_excitation_spin
.. code:: text
subroutine get_double_excitation_spin(det1,det2,exc,phase,Nint)
File: :file:`slater_rules.irp.f`
Returns the two excitation operators between two doubly excited spin-determinants and the phase.
.. c:function:: get_excitation
.. code:: text
subroutine get_excitation(det1,det2,exc,degree,phase,Nint)
File: :file:`slater_rules.irp.f`
Returns the excitation operators between two determinants and the phase.
.. c:function:: get_excitation_degree
.. code:: text
subroutine get_excitation_degree(key1,key2,degree,Nint)
File: :file:`slater_rules.irp.f`
Returns the excitation degree between two determinants.
.. c:function:: get_excitation_degree_spin
.. code:: text
subroutine get_excitation_degree_spin(key1,key2,degree,Nint)
File: :file:`slater_rules.irp.f`
Returns the excitation degree between two determinants.
.. c:function:: get_excitation_degree_vector
.. code:: text
subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
File: :file:`slater_rules.irp.f`
Applies get_excitation_degree to an array of determinants.
.. c:function:: get_excitation_degree_vector_double_alpha_beta
.. code:: text
subroutine get_excitation_degree_vector_double_alpha_beta(key1,key2,degree,Nint,sze,idx)
File: :file:`slater_rules.irp.f`
Applies get_excitation_degree to an array of determinants and return only the single excitations and the connections through exchange integrals.
.. c:function:: get_excitation_degree_vector_mono
.. code:: text
subroutine get_excitation_degree_vector_mono(key1,key2,degree,Nint,sze,idx)
File: :file:`slater_rules.irp.f`
Applies get_excitation_degree to an array of determinants and returns only the single excitations.
.. c:function:: get_excitation_degree_vector_mono_or_exchange
.. code:: text
subroutine get_excitation_degree_vector_mono_or_exchange(key1,key2,degree,Nint,sze,idx)
File: :file:`slater_rules.irp.f`
Applies get_excitation_degree to an array of determinants and return only the single excitations and the connections through exchange integrals.
.. c:function:: get_excitation_degree_vector_mono_or_exchange_verbose
.. code:: text
subroutine get_excitation_degree_vector_mono_or_exchange_verbose(key1,key2,degree,Nint,sze,idx)
File: :file:`slater_rules.irp.f`
Applies get_excitation_degree to an array of determinants and return only the single excitations and the connections through exchange integrals.
.. c:function:: get_excitation_spin
.. code:: text
subroutine get_excitation_spin(det1,det2,exc,degree,phase,Nint)
File: :file:`slater_rules.irp.f`
Returns the excitation operators between two determinants and the phase.
.. c:function:: get_index_in_psi_det_alpha_unique
.. code:: text
integer function get_index_in_psi_det_alpha_unique(key,Nint)
File: :file:`spindeterminants.irp.f`
Returns the index of the determinant in the :c:data:`psi_det_alpha_unique` array
.. c:function:: get_index_in_psi_det_beta_unique
.. code:: text
integer function get_index_in_psi_det_beta_unique(key,Nint)
File: :file:`spindeterminants.irp.f`
Returns the index of the determinant in the :c:data:`psi_det_beta_unique` array
.. c:function:: get_index_in_psi_det_sorted_bit
.. code:: text
integer function get_index_in_psi_det_sorted_bit(key,Nint)
File: :file:`connected_to_ref.irp.f`
Returns the index of the determinant in the ``psi_det_sorted_bit`` array
.. c:function:: get_mono_excitation
.. code:: text
subroutine get_mono_excitation(det1,det2,exc,phase,Nint)
File: :file:`slater_rules.irp.f`
Returns the excitation operator between two singly excited determinants and the phase.
.. c:function:: get_mono_excitation_from_fock
.. code:: text
subroutine get_mono_excitation_from_fock(det_1,det_2,h,p,spin,phase,hij)
File: :file:`single_excitations.irp.f`
.. c:function:: get_mono_excitation_spin
.. code:: text
subroutine get_mono_excitation_spin(det1,det2,exc,phase,Nint)
File: :file:`slater_rules.irp.f`
Returns the excitation operator between two singly excited determinants and the phase.
.. c:function:: get_phase
.. code:: text
subroutine get_phase(key1,key2,phase,Nint)
File: :file:`slater_rules.irp.f`
Returns the phase between key1 and key2.
.. c:function:: get_phasemask_bit
.. code:: text
subroutine get_phasemask_bit(det1, pm, Nint)
File: :file:`slater_rules.irp.f`
.. c:function:: get_s2
.. code:: text
subroutine get_s2(key_i,key_j,Nint,s2)
File: :file:`s2.irp.f`
Returns <S^2>
.. c:function:: get_uj_s2_ui
.. code:: text
subroutine get_uJ_s2_uI(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_keys,s2,nstates)
File: :file:`s2.irp.f`
returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
.. c:function:: getmobiles
.. code:: text
subroutine getMobiles(key,key_mask, mobiles,Nint)
File: :file:`filter_connected.irp.f`
.. c:function:: i_h_j
.. code:: text
subroutine i_H_j(key_i,key_j,Nint,hij)
File: :file:`slater_rules.irp.f`
Returns :math:`\langle i|H|j \rangle` where :math:`i` and :math:`j` are determinants.
.. c:function:: i_h_j_double_alpha_beta
.. code:: text
subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij)
File: :file:`slater_rules.irp.f`
Returns :math:`\langle i|H|j \rangle` where :math:`i` and :math:`j` are determinants differing by an opposite-spin double excitation.
.. c:function:: i_h_j_double_spin
.. code:: text
subroutine i_H_j_double_spin(key_i,key_j,Nint,hij)
File: :file:`slater_rules.irp.f`
Returns :math:`\langle i|H|j \rangle` where :math:`i` and :math:`j` are determinants differing by a same-spin double excitation.
.. c:function:: i_h_j_mono_spin
.. code:: text
subroutine i_H_j_mono_spin(key_i,key_j,Nint,spin,hij)
File: :file:`slater_rules.irp.f`
Returns :math:`\langle i|H|j \rangle` where :math:`i` and :math:`j` are determinants differing by a single excitation.
.. c:function:: i_h_j_mono_spin_one_e
.. code:: text
subroutine i_H_j_mono_spin_one_e(key_i,key_j,Nint,spin,hij)
File: :file:`slater_rules_wee_mono.irp.f`
Returns :math:`\langle i|H|j \rangle` where :math:`i` and :math:`j` are determinants differing by a single excitation.
.. c:function:: i_h_j_one_e
.. code:: text
subroutine i_H_j_one_e(key_i,key_j,Nint,hij)
File: :file:`slater_rules_wee_mono.irp.f`
Returns :math:`\langle i|H|j \rangle` where :math:`i` and :math:`j` are determinants.
.. c:function:: i_h_j_s2
.. code:: text
subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2)
File: :file:`slater_rules.irp.f`
Returns :math:`\langle i|H|j \rangle` and :math:`\langle i|S^2|j \rangle` where :math:`i` and :math:`j` are determinants.
.. c:function:: i_h_j_two_e
.. code:: text
subroutine i_H_j_two_e(key_i,key_j,Nint,hij)
File: :file:`slater_rules_wee_mono.irp.f`
Returns :math:`\langle i|H|j \rangle` where :math:`i` and :math:`j` are determinants.
.. c:function:: i_h_j_verbose
.. code:: text
subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase)
File: :file:`slater_rules.irp.f`
Returns :math:`\langle i|H|j \rangle` where :math:`i` and :math:`j` are determinants.
.. c:function:: i_h_psi
.. code:: text
subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
File: :file:`slater_rules.irp.f`
Computes :math:`\langle i|H|Psi \rangle = \sum_J c_J \langle i | H | J \rangle` .
Uses filter_connected_i_H_psi0 to get all the :math:`|J \rangle` to which :math:`|i \rangle` is connected. The i_H_psi_minilist is much faster but requires to build the minilists.
.. c:function:: i_h_psi_minilist
.. code:: text
subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
File: :file:`slater_rules.irp.f`
Computes :math:`\langle i|H|\Psi \rangle = \sum_J c_J \langle i|H|J\rangle` .
Uses filter_connected_i_H_psi0 to get all the :math:`|J \rangle` to which :math:`|i \rangle` is connected. The :math:`|J\rangle` are searched in short pre-computed lists.
.. c:function:: i_s2_psi_minilist
.. code:: text
subroutine i_S2_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_S2_psi_array)
File: :file:`s2.irp.f`
Computes :math:`\langle i|S^2|\Psi \rangle = \sum_J c_J \langle i|S^2|J \rangle` .
Uses filter_connected_i_H_psi0 to get all the :math:`|J\rangle` to which :math:`|i\rangle` is connected. The :math:`|J\rangle` are searched in short pre-computed lists.
.. c:function:: i_wee_j_mono
.. code:: text
subroutine i_Wee_j_mono(key_i,key_j,Nint,spin,hij)
File: :file:`slater_rules_wee_mono.irp.f`
Returns :math:`\langle i|H|j \rangle` where :math:`i` and :math:`j` are determinants differing by a single excitation.
.. c:function:: is_connected_to
.. code:: text
logical function is_connected_to(key,keys,Nint,Ndet)
File: :file:`connected_to_ref.irp.f`
Returns |true| if determinant ``key`` is connected to ``keys``
.. c:function:: is_connected_to_by_mono
.. code:: text
logical function is_connected_to_by_mono(key,keys,Nint,Ndet)
File: :file:`connected_to_ref.irp.f`
Returns |true| is ``key`` is connected to ``keys`` by a single excitation.
.. c:function:: is_in_wavefunction
.. code:: text
logical function is_in_wavefunction(key,Nint)
File: :file:`connected_to_ref.irp.f`
|true| if the determinant ``det`` is in the wave function
.. c:function:: is_spin_flip_possible
.. code:: text
logical function is_spin_flip_possible(key_in,i_flip,ispin)
File: :file:`create_excitations.irp.f`
returns |true| if the spin-flip of spin ispin in the orbital i_flip is possible on key_in
.. c:function:: make_s2_eigenfunction
.. code:: text
subroutine make_s2_eigenfunction
File: :file:`occ_pattern.irp.f`
.. c:function:: mono_excitation_wee
.. code:: text
subroutine mono_excitation_wee(det_1,det_2,h,p,spin,phase,hij)
File: :file:`mono_excitations_bielec.irp.f`
.. c:function:: occ_pattern_of_det
.. code:: text
subroutine occ_pattern_of_det(d,o,Nint)
File: :file:`occ_pattern.irp.f`
Transforms a determinant to an occupation pattern
occ(:,1) : Single occupations
occ(:,2) : Double occupations
.. c:function:: occ_pattern_search_key
.. code:: text
integer*8 function occ_pattern_search_key(det,Nint)
File: :file:`connected_to_ref.irp.f`
Return an integer*8 corresponding to a determinant index for searching
.. c:function:: occ_pattern_to_dets
.. code:: text
subroutine occ_pattern_to_dets(o,d,sze,n_alpha,Nint)
File: :file:`occ_pattern.irp.f`
Generate all possible determinants for a give occ_pattern
.. c:function:: occ_pattern_to_dets_size
.. code:: text
subroutine occ_pattern_to_dets_size(o,sze,n_alpha,Nint)
File: :file:`occ_pattern.irp.f`
Number of possible determinants for a given occ_pattern
.. c:function:: pull_pt2
.. code:: text
subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n,task_id)
File: :file:`h_apply.irp.f`
Pull |PT2| calculation in the collector
.. c:function:: push_pt2
.. code:: text
subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id)
File: :file:`h_apply.irp.f`
Push |PT2| calculation to the collector
.. c:function:: read_dets
.. code:: text
subroutine read_dets(det,Nint,Ndet)
File: :file:`determinants.irp.f`
Reads the determinants from the |EZFIO| file
.. c:function:: remove_duplicates_in_psi_det
.. code:: text
subroutine remove_duplicates_in_psi_det(found_duplicates)
File: :file:`h_apply.irp.f`
Removes duplicate determinants in the wave function.
.. c:function:: resize_h_apply_buffer
.. code:: text
subroutine resize_H_apply_buffer(new_size,iproc)
File: :file:`h_apply.irp.f`
Resizes the H_apply buffer of proc iproc. The buffer lock should be set before calling this function.
.. c:function:: routine_example_psi_det
.. code:: text
subroutine routine_example_psi_det
File: :file:`example.irp.f`
subroutine that illustrates the main features available in determinants using many determinants
.. c:function:: s2_u_0
.. code:: text
subroutine S2_u_0(v_0,u_0,n,keys_tmp,Nint)
File: :file:`s2.irp.f`
Computes v_0 = S^2|u_0>
n : number of determinants
.. c:function:: s2_u_0_nstates
.. code:: text
subroutine S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
File: :file:`s2.irp.f`
Computes v_0 = S^2|u_0>
n : number of determinants
.. c:function:: save_natural_mos
.. code:: text
subroutine save_natural_mos
File: :file:`density_matrix.irp.f`
Save natural orbitals, obtained by diagonalization of the one-body density matrix in the |MO| basis
.. c:function:: save_ref_determinant
.. code:: text
subroutine save_ref_determinant
File: :file:`determinants.irp.f`
.. c:function:: save_wavefunction
.. code:: text
subroutine save_wavefunction
File: :file:`determinants.irp.f`
Save the wave function into the |EZFIO| file
.. c:function:: save_wavefunction_general
.. code:: text
subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
File: :file:`determinants.irp.f`
Save the wave function into the |EZFIO| file
.. c:function:: save_wavefunction_specified
.. code:: text
subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,index_det_save)
File: :file:`determinants.irp.f`
Save the wave function into the |EZFIO| file
.. c:function:: save_wavefunction_truncated
.. code:: text
subroutine save_wavefunction_truncated(thr)
File: :file:`determinants.irp.f`
Save the wave function into the |EZFIO| file
.. c:function:: save_wavefunction_unsorted
.. code:: text
subroutine save_wavefunction_unsorted
File: :file:`determinants.irp.f`
Save the wave function into the |EZFIO| file
.. c:function:: set_natural_mos
.. code:: text
subroutine set_natural_mos
File: :file:`density_matrix.irp.f`
Set natural orbitals, obtained by diagonalization of the one-body density matrix in the |MO| basis
.. c:function:: sort_dets_ab
.. code:: text
subroutine sort_dets_ab(key, idx, shortcut, N_key, Nint)
File: :file:`sort_dets_ab.irp.f`
Deprecated routine
.. c:function:: sort_dets_ab_v
.. code:: text
subroutine sort_dets_ab_v(key_in, key_out, idx, shortcut, version, N_key, Nint)
File: :file:`sort_dets_ab.irp.f`
Deprecated routine
.. c:function:: sort_dets_ba_v
.. code:: text
subroutine sort_dets_ba_v(key_in, key_out, idx, shortcut, version, N_key, Nint)
File: :file:`sort_dets_ab.irp.f`
Deprecated routine
.. c:function:: sort_dets_by_det_search_key
.. code:: text
subroutine sort_dets_by_det_search_key(Ndet, det_in, coef_in, sze, det_out, coef_out, N_st)
File: :file:`determinants.irp.f`
Determinants are sorted according to their :c:func:`det_search_key`. Useful to accelerate the search of a random determinant in the wave function.
/!\ The first dimension of coef_out and coef_in need to be psi_det_size
.. c:function:: spin_det_search_key
.. code:: text
integer*8 function spin_det_search_key(det,Nint)
File: :file:`spindeterminants.irp.f`
Returns an integer(8) corresponding to a determinant index for searching
.. c:function:: tamiser
.. code:: text
subroutine tamiser(key, idx, no, n, Nint, N_key)
File: :file:`sort_dets_ab.irp.f`
.. c:function:: u_0_s2_u_0
.. code:: text
subroutine u_0_S2_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
File: :file:`s2.irp.f`
Computes e_0 = <u_0|S2|u_0>/<u_0|u_0>
n : number of determinants
.. c:function:: wf_of_psi_bilinear_matrix
.. code:: text
subroutine wf_of_psi_bilinear_matrix(truncate)
File: :file:`spindeterminants.irp.f`
Generate a wave function containing all possible products of :math:`\alpha` and :math:`\beta` determinants
.. c:function:: write_spindeterminants
.. code:: text
subroutine write_spindeterminants
File: :file:`spindeterminants.irp.f`
.. c:function:: zmq_get_n_det
.. code:: text
integer function zmq_get_N_det(zmq_to_qp_run_socket, worker_id)
File: :file:`zmq.irp.f_template_379`
Get N_det from the qp_run scheduler
.. c:function:: zmq_get_n_det_alpha_unique
.. code:: text
integer function zmq_get_N_det_alpha_unique(zmq_to_qp_run_socket, worker_id)
File: :file:`zmq.irp.f_template_379`
Get N_det_alpha_unique from the qp_run scheduler
.. c:function:: zmq_get_n_det_beta_unique
.. code:: text
integer function zmq_get_N_det_beta_unique(zmq_to_qp_run_socket, worker_id)
File: :file:`zmq.irp.f_template_379`
Get N_det_beta_unique from the qp_run scheduler
.. c:function:: zmq_get_n_states
.. code:: text
integer function zmq_get_N_states(zmq_to_qp_run_socket, worker_id)
File: :file:`zmq.irp.f_template_379`
Get N_states from the qp_run scheduler
.. c:function:: zmq_get_psi
.. code:: text
integer function zmq_get_psi(zmq_to_qp_run_socket, worker_id)
File: :file:`zmq.irp.f`
Get the wave function from the qp_run scheduler
.. c:function:: zmq_get_psi_bilinear
.. code:: text
integer function zmq_get_psi_bilinear(zmq_to_qp_run_socket, worker_id)
File: :file:`zmq.irp.f`
Get the wave function from the qp_run scheduler
.. c:function:: zmq_get_psi_bilinear_matrix_columns
.. code:: text
integer*8 function zmq_get_psi_bilinear_matrix_columns(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_500`
Get psi_bilinear_matrix_columns on the qp_run scheduler
.. c:function:: zmq_get_psi_bilinear_matrix_order
.. code:: text
integer*8 function zmq_get_psi_bilinear_matrix_order(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_500`
Get psi_bilinear_matrix_order on the qp_run scheduler
.. c:function:: zmq_get_psi_bilinear_matrix_rows
.. code:: text
integer*8 function zmq_get_psi_bilinear_matrix_rows(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_500`
Get psi_bilinear_matrix_rows on the qp_run scheduler
.. c:function:: zmq_get_psi_bilinear_matrix_values
.. code:: text
integer*8 function zmq_get_psi_bilinear_matrix_values(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_564`
get psi_bilinear_matrix_values on the qp_run scheduler
.. c:function:: zmq_get_psi_coef
.. code:: text
integer*8 function zmq_get_psi_coef(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_564`
get psi_coef on the qp_run scheduler
.. c:function:: zmq_get_psi_det
.. code:: text
integer*8 function zmq_get_psi_det(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_440`
Get psi_det on the qp_run scheduler
.. c:function:: zmq_get_psi_det_alpha_unique
.. code:: text
integer*8 function zmq_get_psi_det_alpha_unique(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_440`
Get psi_det_alpha_unique on the qp_run scheduler
.. c:function:: zmq_get_psi_det_beta_unique
.. code:: text
integer*8 function zmq_get_psi_det_beta_unique(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_440`
Get psi_det_beta_unique on the qp_run scheduler
.. c:function:: zmq_get_psi_det_size
.. code:: text
integer function zmq_get_psi_det_size(zmq_to_qp_run_socket, worker_id)
File: :file:`zmq.irp.f_template_379`
Get psi_det_size from the qp_run scheduler
.. c:function:: zmq_get_psi_notouch
.. code:: text
integer function zmq_get_psi_notouch(zmq_to_qp_run_socket, worker_id)
File: :file:`zmq.irp.f`
Get the wave function from the qp_run scheduler
.. c:function:: zmq_put_n_det
.. code:: text
integer function zmq_put_N_det(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_379`
Put N_det on the qp_run scheduler
.. c:function:: zmq_put_n_det_alpha_unique
.. code:: text
integer function zmq_put_N_det_alpha_unique(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_379`
Put N_det_alpha_unique on the qp_run scheduler
.. c:function:: zmq_put_n_det_beta_unique
.. code:: text
integer function zmq_put_N_det_beta_unique(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_379`
Put N_det_beta_unique on the qp_run scheduler
.. c:function:: zmq_put_n_states
.. code:: text
integer function zmq_put_N_states(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_379`
Put N_states on the qp_run scheduler
.. c:function:: zmq_put_psi
.. code:: text
integer function zmq_put_psi(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f`
Put the wave function on the qp_run scheduler
.. c:function:: zmq_put_psi_bilinear
.. code:: text
integer function zmq_put_psi_bilinear(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f`
Put the wave function on the qp_run scheduler
.. c:function:: zmq_put_psi_bilinear_matrix_columns
.. code:: text
integer*8 function zmq_put_psi_bilinear_matrix_columns(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_500`
Put psi_bilinear_matrix_columns on the qp_run scheduler
.. c:function:: zmq_put_psi_bilinear_matrix_order
.. code:: text
integer*8 function zmq_put_psi_bilinear_matrix_order(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_500`
Put psi_bilinear_matrix_order on the qp_run scheduler
.. c:function:: zmq_put_psi_bilinear_matrix_rows
.. code:: text
integer*8 function zmq_put_psi_bilinear_matrix_rows(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_500`
Put psi_bilinear_matrix_rows on the qp_run scheduler
.. c:function:: zmq_put_psi_bilinear_matrix_values
.. code:: text
integer*8 function zmq_put_psi_bilinear_matrix_values(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_564`
Put psi_bilinear_matrix_values on the qp_run scheduler
.. c:function:: zmq_put_psi_coef
.. code:: text
integer*8 function zmq_put_psi_coef(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_564`
Put psi_coef on the qp_run scheduler
.. c:function:: zmq_put_psi_det
.. code:: text
integer*8 function zmq_put_psi_det(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_440`
Put psi_det on the qp_run scheduler
.. c:function:: zmq_put_psi_det_alpha_unique
.. code:: text
integer*8 function zmq_put_psi_det_alpha_unique(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_440`
Put psi_det_alpha_unique on the qp_run scheduler
.. c:function:: zmq_put_psi_det_beta_unique
.. code:: text
integer*8 function zmq_put_psi_det_beta_unique(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_440`
Put psi_det_beta_unique on the qp_run scheduler
.. c:function:: zmq_put_psi_det_size
.. code:: text
integer function zmq_put_psi_det_size(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_379`
Put psi_det_size on the qp_run scheduler
Reference in New Issue View Git Blame Copy Permalink