2019-01-25 11:39:31 +01:00
.. _module_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`
* `psi_coef` :option: `determinants n_states` states, and all determinants.
The main routines for this module are:
* `i_H_j`
* `i_H_j_s2` :math: `S^2` ) matrix element between two arbitrary Slater determinants.
* `i_H_j_verbose`
* `i_H_psi`
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
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
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)
Max and min values of the coefficients
Needs:
.. hlist ::
:columns: 3
* :c:data: `mpi_master`
* :c:data: `n_states`
* :c:data: `psi_coef`
.. c:var :: abs_psi_coef_min
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
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)
Max and min values of the coefficients
Needs:
.. hlist ::
:columns: 3
* :c:data: `mpi_master`
* :c:data: `n_states`
* :c:data: `psi_coef`
.. c:var :: barycentric_electronic_energy
File : :file: `determinants/energy.irp.f`
.. code :: fortran
double precision, allocatable :: barycentric_electronic_energy (N_states)
:math: `E_n = \sum_i {c_i^{(n)}}^2 H_{ii}`
Needs:
.. hlist ::
:columns: 3
* :c:data: `diagonal_h_matrix_on_psi_det`
* :c:data: `n_det`
* :c:data: `n_states`
* :c:data: `psi_coef`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `pt2_e0_denominator`
.. c:var :: c0_weight
File : :file: `determinants/density_matrix.irp.f`
.. code :: fortran
double precision, allocatable :: c0_weight (N_states)
Weight of the states in the selection : :math: `\frac{1}{c_0^2}` .
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_states`
* :c:data: `psi_coef`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `selection_weight`
* :c:data: `state_average_weight`
.. c:var :: det_alpha_norm
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
double precision, allocatable :: det_alpha_norm (N_det_alpha_unique)
double precision, allocatable :: det_beta_norm (N_det_beta_unique)
Norm of the :math: `\alpha` and :math: `\beta` spin determinants in the wave function:
:math: `||D_\alpha||_i = \sum_j C_{ij}^2`
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_states`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `psi_det_alpha_unique`
* :c:data: `psi_det_beta_unique`
* :c:data: `state_average_weight`
.. c:var :: det_beta_norm
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
double precision, allocatable :: det_alpha_norm (N_det_alpha_unique)
double precision, allocatable :: det_beta_norm (N_det_beta_unique)
Norm of the :math: `\alpha` and :math: `\beta` spin determinants in the wave function:
:math: `||D_\alpha||_i = \sum_j C_{ij}^2`
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_states`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `psi_det_alpha_unique`
* :c:data: `psi_det_beta_unique`
* :c:data: `state_average_weight`
.. c:var :: det_to_occ_pattern
File : :file: `determinants/occ_pattern.irp.f`
.. code :: fortran
integer, allocatable :: det_to_occ_pattern (N_det)
Returns the index of the occupation pattern for each determinant
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_alpha_num`
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `psi_det`
* :c:data: `psi_occ_pattern`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `psi_occ_pattern_hii`
* :c:data: `weight_occ_pattern`
.. c:var :: diag_algorithm
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
character*(64) :: diag_algorithm
Diagonalization algorithm (Davidson or Lapack)
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_det_max_full`
* :c:data: `n_states`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `ci_electronic_energy`
.. c:var :: diagonal_h_matrix_on_psi_det
File : :file: `determinants/energy.irp.f`
.. code :: fortran
double precision, allocatable :: diagonal_h_matrix_on_psi_det (N_det)
Diagonal of the Hamiltonian ordered as psi_det
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_num`
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `psi_det`
* :c:data: `ref_bitmask`
* :c:data: `ref_bitmask_energy`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `barycentric_electronic_energy`
.. c:var :: double_exc_bitmask
File : :file: `determinants/determinants_bitmasks.irp.f`
.. code :: fortran
integer(bit_kind), allocatable :: double_exc_bitmask (N_int,4,N_double_exc_bitmasks)
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.
Needs:
.. hlist ::
:columns: 3
* :c:data: `hf_bitmask`
* :c:data: `n_double_exc_bitmasks`
* :c:data: `n_int`
.. c:var :: expected_s2
File : :file: `determinants/s2.irp.f`
.. code :: fortran
double precision :: expected_s2
Expected value of |S^2| : S*(S+1)
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_alpha_num`
* :c:data: `elec_beta_num`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `ci_electronic_energy`
.. c:var :: fock_operator_closed_shell_ref_bitmask
File : :file: `determinants/single_excitations.irp.f`
.. code :: fortran
double precision, allocatable :: fock_operator_closed_shell_ref_bitmask (mo_num,mo_num)
Needs:
.. hlist ::
:columns: 3
* :c:data: `full_ijkl_bitmask`
* :c:data: `mo_integrals_map`
* :c:data: `mo_num`
* :c:data: `mo_one_e_integrals`
* :c:data: `mo_two_e_integrals_in_map`
* :c:data: `n_int`
* :c:data: `ref_closed_shell_bitmask`
.. c:var :: fock_wee_closed_shell
File : :file: `determinants/mono_excitations_bielec.irp.f`
.. code :: fortran
double precision, allocatable :: fock_wee_closed_shell (mo_num,mo_num)
Needs:
.. hlist ::
:columns: 3
* :c:data: `full_ijkl_bitmask`
* :c:data: `mo_integrals_map`
* :c:data: `mo_num`
* :c:data: `mo_two_e_integrals_in_map`
* :c:data: `n_int`
* :c:data: `ref_closed_shell_bitmask`
.. c:var :: h_apply_buffer_allocated
File : :file: `determinants/h_apply.irp.f`
.. code :: fortran
logical :: h_apply_buffer_allocated
integer(omp_lock_kind), allocatable :: h_apply_buffer_lock (64,0:nproc-1)
Buffer of determinants/coefficients/perturbative energy for H_apply.
Uninitialized. Filled by H_apply subroutines.
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `nproc`
.. c:var :: h_apply_buffer_lock
File : :file: `determinants/h_apply.irp.f`
.. code :: fortran
logical :: h_apply_buffer_allocated
integer(omp_lock_kind), allocatable :: h_apply_buffer_lock (64,0:nproc-1)
Buffer of determinants/coefficients/perturbative energy for H_apply.
Uninitialized. Filled by H_apply subroutines.
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `nproc`
.. c:var :: h_matrix_all_dets
File : :file: `determinants/utils.irp.f`
.. code :: fortran
double precision, allocatable :: h_matrix_all_dets (N_det,N_det)
|H| matrix on the basis of the Slater determinants defined by psi_det
Needs:
.. hlist ::
:columns: 3
* :c:data: `big_array_coulomb_integrals`
* :c:data: `big_array_coulomb_integrals`
* :c:data: `mo_integrals_map`
* :c:data: `mo_two_e_integrals_in_map`
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `psi_det`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `ci_electronic_energy`
.. c:var :: h_matrix_cas
File : :file: `determinants/psi_cas.irp.f`
.. code :: fortran
double precision, allocatable :: h_matrix_cas (N_det_cas,N_det_cas)
Needs:
.. hlist ::
:columns: 3
* :c:data: `big_array_coulomb_integrals`
* :c:data: `big_array_coulomb_integrals`
* :c:data: `mo_integrals_map`
* :c:data: `mo_two_e_integrals_in_map`
* :c:data: `n_int`
* :c:data: `psi_cas`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `psi_cas_energy`
* :c:data: `psi_coef_cas_diagonalized`
.. c:var :: idx_cas
File : :file: `determinants/psi_cas.irp.f`
.. code :: fortran
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
|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.
Needs:
.. hlist ::
:columns: 3
* :c:data: `cas_bitmask`
* :c:data: `hf_bitmask`
* :c:data: `mpi_master`
* :c:data: `n_cas_bitmask`
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `h_matrix_cas`
* :c:data: `psi_cas_energy`
* :c:data: `psi_cas_sorted_bit`
* :c:data: `psi_coef_cas_diagonalized`
* :c:data: `psi_non_cas`
* :c:data: `psi_non_cas_sorted_bit`
.. c:var :: idx_non_cas
File : :file: `determinants/psi_cas.irp.f`
.. code :: fortran
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
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.
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_cas`
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `psi_non_cas_sorted_bit`
.. c:var :: max_degree_exc
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
integer :: max_degree_exc
Maximum degree of excitation in the wave function with respect to the Hartree-Fock
determinant.
Needs:
.. hlist ::
:columns: 3
* :c:data: `hf_bitmask`
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `psi_det`
.. c:var :: n_det
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
integer :: n_det
Number of determinants in the wave function
Needs:
.. hlist ::
:columns: 3
* :c:data: `ezfio_filename`
* :c:data: `mo_label`
* :c:data: `mpi_master`
* :c:data: `nproc`
* :c:data: `read_wf`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `barycentric_electronic_energy`
* :c:data: `ci_electronic_energy`
* :c:data: `ci_energy`
* :c:data: `det_alpha_norm`
* :c:data: `det_to_occ_pattern`
* :c:data: `diag_algorithm`
* :c:data: `diagonal_h_matrix_on_psi_det`
* :c:data: `dressed_column_idx`
* :c:data: `dressing_column_h`
* :c:data: `extrapolated_energy`
* :c:data: `h_apply_buffer_allocated`
* :c:data: `h_matrix_all_dets`
* :c:data: `max_degree_exc`
* :c:data: `n_det_generators`
* :c:data: `n_det_selectors`
* :c:data: `one_e_dm_mo_alpha`
* :c:data: `psi_average_norm_contrib`
* :c:data: `psi_bilinear_matrix`
* :c:data: `psi_bilinear_matrix_columns_loc`
* :c:data: `psi_bilinear_matrix_order_reverse`
* :c:data: `psi_bilinear_matrix_order_transp_reverse`
* :c:data: `psi_bilinear_matrix_transp_rows_loc`
* :c:data: `psi_bilinear_matrix_transp_values`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `psi_cas`
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `psi_det_alpha`
* :c:data: `psi_det_alpha_unique`
* :c:data: `psi_det_beta`
* :c:data: `psi_det_beta_unique`
* :c:data: `psi_det_generators`
* :c:data: `psi_det_hii`
* :c:data: `psi_det_sorted`
* :c:data: `psi_det_sorted_bit`
* :c:data: `psi_energy`
* :c:data: `psi_energy_two_e`
* :c:data: `psi_non_cas`
* :c:data: `psi_occ_pattern`
* :c:data: `psi_occ_pattern_hii`
* :c:data: `s2_matrix_all_dets`
* :c:data: `s2_values`
* :c:data: `weight_occ_pattern`
.. c:var :: n_det_alpha_unique
File : :file: `determinants/spindeterminants.irp.f_template_144`
.. code :: fortran
integer(bit_kind), allocatable :: psi_det_alpha_unique (N_int,psi_det_size)
integer :: n_det_alpha_unique
Unique :math: `\alpha` determinants
Needs:
.. hlist ::
:columns: 3
* :c:data: `mpi_master`
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `psi_det_alpha`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `det_alpha_norm`
* :c:data: `one_e_dm_mo_alpha`
* :c:data: `psi_bilinear_matrix`
* :c:data: `psi_bilinear_matrix_transp_rows_loc`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `singles_alpha_csc`
* :c:data: `singles_alpha_csc_idx`
.. c:var :: n_det_beta_unique
File : :file: `determinants/spindeterminants.irp.f_template_144`
.. code :: fortran
integer(bit_kind), allocatable :: psi_det_beta_unique (N_int,psi_det_size)
integer :: n_det_beta_unique
Unique :math: `\beta` determinants
Needs:
.. hlist ::
:columns: 3
* :c:data: `mpi_master`
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `psi_det_beta`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `det_alpha_norm`
* :c:data: `one_e_dm_mo_alpha`
* :c:data: `psi_bilinear_matrix`
* :c:data: `psi_bilinear_matrix_columns_loc`
* :c:data: `psi_bilinear_matrix_transp_values`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `singles_beta_csc`
* :c:data: `singles_beta_csc_idx`
.. c:var :: n_det_cas
File : :file: `determinants/psi_cas.irp.f`
.. code :: fortran
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
|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.
Needs:
.. hlist ::
:columns: 3
* :c:data: `cas_bitmask`
* :c:data: `hf_bitmask`
* :c:data: `mpi_master`
* :c:data: `n_cas_bitmask`
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `h_matrix_cas`
* :c:data: `psi_cas_energy`
* :c:data: `psi_cas_sorted_bit`
* :c:data: `psi_coef_cas_diagonalized`
* :c:data: `psi_non_cas`
* :c:data: `psi_non_cas_sorted_bit`
.. c:var :: n_det_non_cas
File : :file: `determinants/psi_cas.irp.f`
.. code :: fortran
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
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.
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_cas`
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `psi_non_cas_sorted_bit`
.. c:var :: n_double_exc_bitmasks
File : :file: `determinants/determinants_bitmasks.irp.f`
.. code :: fortran
integer :: n_double_exc_bitmasks
Number of double excitation bitmasks
Needed by:
.. hlist ::
:columns: 3
* :c:data: `double_exc_bitmask`
.. c:var :: n_occ_pattern
File : :file: `determinants/occ_pattern.irp.f`
.. code :: fortran
integer(bit_kind), allocatable :: psi_occ_pattern (N_int,2,psi_det_size)
integer :: n_occ_pattern
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`
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_alpha_num`
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `det_to_occ_pattern`
* :c:data: `psi_occ_pattern_hii`
* :c:data: `weight_occ_pattern`
.. c:var :: n_single_exc_bitmasks
File : :file: `determinants/determinants_bitmasks.irp.f`
.. code :: fortran
integer :: n_single_exc_bitmasks
Number of single excitation bitmasks
Needed by:
.. hlist ::
:columns: 3
* :c:data: `single_exc_bitmask`
.. c:var :: one_e_dm_ao_alpha
File : :file: `determinants/density_matrix.irp.f`
.. code :: fortran
double precision, allocatable :: one_e_dm_ao_alpha (ao_num,ao_num)
double precision, allocatable :: one_e_dm_ao_beta (ao_num,ao_num)
One body density matrix on the |AO| basis : :math: `\rho_{AO}(\alpha), \rho_{AO}(\beta)` .
Needs:
.. hlist ::
:columns: 3
* :c:data: `ao_num`
* :c:data: `mo_coef`
* :c:data: `mo_num`
* :c:data: `one_e_dm_mo_alpha_average`
.. c:var :: one_e_dm_ao_beta
File : :file: `determinants/density_matrix.irp.f`
.. code :: fortran
double precision, allocatable :: one_e_dm_ao_alpha (ao_num,ao_num)
double precision, allocatable :: one_e_dm_ao_beta (ao_num,ao_num)
One body density matrix on the |AO| basis : :math: `\rho_{AO}(\alpha), \rho_{AO}(\beta)` .
Needs:
.. hlist ::
:columns: 3
* :c:data: `ao_num`
* :c:data: `mo_coef`
* :c:data: `mo_num`
* :c:data: `one_e_dm_mo_alpha_average`
.. c:var :: one_e_dm_dagger_mo_spin_index
File : :file: `determinants/density_matrix.irp.f`
.. code :: fortran
double precision, allocatable :: one_e_dm_dagger_mo_spin_index (mo_num,mo_num,N_states,2)
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_num`
* :c:data: `n_states`
* :c:data: `one_e_dm_mo_alpha`
.. c:var :: one_e_dm_mo
File : :file: `determinants/density_matrix.irp.f`
.. code :: fortran
double precision, allocatable :: one_e_dm_mo (mo_num,mo_num)
One-body density matrix
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_num`
* :c:data: `one_e_dm_mo_alpha_average`
.. c:var :: one_e_dm_mo_alpha
File : :file: `determinants/density_matrix.irp.f`
.. code :: fortran
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)
:math: `\alpha` and :math: `\beta` one-body density matrix for each state
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_alpha_num`
* :c:data: `elec_beta_num`
* :c:data: `mo_num`
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_bilinear_matrix_transp_values`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `psi_det`
* :c:data: `psi_det_alpha_unique`
* :c:data: `psi_det_beta_unique`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `one_e_dm_dagger_mo_spin_index`
* :c:data: `one_e_dm_mo_alpha_average`
* :c:data: `one_e_dm_mo_diff`
* :c:data: `one_e_dm_mo_spin_index`
* :c:data: `psi_energy_h_core`
.. c:var :: one_e_dm_mo_alpha_average
File : :file: `determinants/density_matrix.irp.f`
.. code :: fortran
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)
:math: `\alpha` and :math: `\beta` one-body density matrix for each state
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_num`
* :c:data: `n_states`
* :c:data: `one_e_dm_mo_alpha`
* :c:data: `state_average_weight`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `one_e_dm_ao_alpha`
* :c:data: `one_e_dm_mo`
* :c:data: `one_e_spin_density_mo`
.. c:var :: one_e_dm_mo_beta
File : :file: `determinants/density_matrix.irp.f`
.. code :: fortran
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)
:math: `\alpha` and :math: `\beta` one-body density matrix for each state
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_alpha_num`
* :c:data: `elec_beta_num`
* :c:data: `mo_num`
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_bilinear_matrix_transp_values`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `psi_det`
* :c:data: `psi_det_alpha_unique`
* :c:data: `psi_det_beta_unique`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `one_e_dm_dagger_mo_spin_index`
* :c:data: `one_e_dm_mo_alpha_average`
* :c:data: `one_e_dm_mo_diff`
* :c:data: `one_e_dm_mo_spin_index`
* :c:data: `psi_energy_h_core`
.. c:var :: one_e_dm_mo_beta_average
File : :file: `determinants/density_matrix.irp.f`
.. code :: fortran
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)
:math: `\alpha` and :math: `\beta` one-body density matrix for each state
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_num`
* :c:data: `n_states`
* :c:data: `one_e_dm_mo_alpha`
* :c:data: `state_average_weight`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `one_e_dm_ao_alpha`
* :c:data: `one_e_dm_mo`
* :c:data: `one_e_spin_density_mo`
.. c:var :: one_e_dm_mo_diff
File : :file: `determinants/density_matrix.irp.f`
.. code :: fortran
double precision, allocatable :: one_e_dm_mo_diff (mo_num,mo_num,2:N_states)
Difference of the one-body density matrix with respect to the ground state
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_num`
* :c:data: `n_states`
* :c:data: `one_e_dm_mo_alpha`
.. c:var :: one_e_dm_mo_spin_index
File : :file: `determinants/density_matrix.irp.f`
.. code :: fortran
double precision, allocatable :: one_e_dm_mo_spin_index (mo_num,mo_num,N_states,2)
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_num`
* :c:data: `n_states`
* :c:data: `one_e_dm_mo_alpha`
.. c:var :: one_e_spin_density_ao
File : :file: `determinants/density_matrix.irp.f`
.. code :: fortran
double precision, allocatable :: one_e_spin_density_ao (ao_num,ao_num)
One body spin density matrix on the |AO| basis : :math: `\rho_{AO}(\alpha) - \rho_{AO}(\beta)`
Needs:
.. hlist ::
:columns: 3
* :c:data: `ao_num`
* :c:data: `mo_coef`
* :c:data: `mo_num`
* :c:data: `one_e_spin_density_mo`
.. c:var :: one_e_spin_density_mo
File : :file: `determinants/density_matrix.irp.f`
.. code :: fortran
double precision, allocatable :: one_e_spin_density_mo (mo_num,mo_num)
:math: `\rho(\alpha) - \rho(\beta)`
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_num`
* :c:data: `one_e_dm_mo_alpha_average`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `one_e_spin_density_ao`
.. c:var :: psi_average_norm_contrib
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
double precision, allocatable :: psi_average_norm_contrib (psi_det_size)
Contribution of determinants to the state-averaged density.
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_states`
* :c:data: `psi_coef`
* :c:data: `psi_det_size`
* :c:data: `state_average_weight`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `psi_det_sorted`
.. c:var :: psi_average_norm_contrib_sorted
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
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)
Wave function sorted by determinants contribution to the norm (state-averaged)
psi_det_sorted_order(i) -> k : index in psi_det
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_average_norm_contrib`
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `n_det_generators`
* :c:data: `n_det_selectors`
* :c:data: `psi_det_generators`
* :c:data: `psi_det_sorted_gen`
* :c:data: `psi_selectors`
.. c:var :: psi_bilinear_matrix
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
double precision, allocatable :: psi_bilinear_matrix (N_det_alpha_unique,N_det_beta_unique,N_states)
Coefficient matrix if the wave function is expressed in a bilinear form :
:math: `D_\alpha^\dagger.C.D_\beta`
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_states`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `psi_det_alpha_unique`
* :c:data: `psi_det_beta_unique`
.. c:var :: psi_bilinear_matrix_columns
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
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)
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
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_coef`
* :c:data: `psi_det_sorted_bit`
* :c:data: `psi_det`
* :c:data: `psi_det_alpha_unique`
* :c:data: `psi_det_beta_unique`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `det_alpha_norm`
* :c:data: `one_e_dm_mo_alpha`
* :c:data: `psi_bilinear_matrix`
* :c:data: `psi_bilinear_matrix_columns_loc`
* :c:data: `psi_bilinear_matrix_order_reverse`
* :c:data: `psi_bilinear_matrix_transp_values`
.. c:var :: psi_bilinear_matrix_columns_loc
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
integer, allocatable :: psi_bilinear_matrix_columns_loc (N_det_beta_unique+1)
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`
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `psi_det_beta_unique`
.. c:var :: psi_bilinear_matrix_order
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
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)
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
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_coef`
* :c:data: `psi_det_sorted_bit`
* :c:data: `psi_det`
* :c:data: `psi_det_alpha_unique`
* :c:data: `psi_det_beta_unique`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `det_alpha_norm`
* :c:data: `one_e_dm_mo_alpha`
* :c:data: `psi_bilinear_matrix`
* :c:data: `psi_bilinear_matrix_columns_loc`
* :c:data: `psi_bilinear_matrix_order_reverse`
* :c:data: `psi_bilinear_matrix_transp_values`
.. c:var :: psi_bilinear_matrix_order_reverse
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
integer, allocatable :: psi_bilinear_matrix_order_reverse (N_det)
Order which allows to go from :c:data: `psi_bilinear_matrix` to :c:data: `psi_det`
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `psi_bilinear_matrix_values`
.. c:var :: psi_bilinear_matrix_order_transp_reverse
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
integer, allocatable :: psi_bilinear_matrix_order_transp_reverse (N_det)
Order which allows to go from :c:data: `psi_bilinear_matrix_order_transp` to
:c:data: `psi_bilinear_matrix`
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `psi_bilinear_matrix_transp_values`
.. c:var :: psi_bilinear_matrix_rows
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
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)
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
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_coef`
* :c:data: `psi_det_sorted_bit`
* :c:data: `psi_det`
* :c:data: `psi_det_alpha_unique`
* :c:data: `psi_det_beta_unique`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `det_alpha_norm`
* :c:data: `one_e_dm_mo_alpha`
* :c:data: `psi_bilinear_matrix`
* :c:data: `psi_bilinear_matrix_columns_loc`
* :c:data: `psi_bilinear_matrix_order_reverse`
* :c:data: `psi_bilinear_matrix_transp_values`
.. c:var :: psi_bilinear_matrix_transp_columns
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
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)
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.
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_states`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `psi_det_sorted_bit`
* :c:data: `psi_det_beta_unique`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `one_e_dm_mo_alpha`
* :c:data: `psi_bilinear_matrix_order_transp_reverse`
* :c:data: `psi_bilinear_matrix_transp_rows_loc`
.. c:var :: psi_bilinear_matrix_transp_order
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
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)
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.
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_states`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `psi_det_sorted_bit`
* :c:data: `psi_det_beta_unique`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `one_e_dm_mo_alpha`
* :c:data: `psi_bilinear_matrix_order_transp_reverse`
* :c:data: `psi_bilinear_matrix_transp_rows_loc`
.. c:var :: psi_bilinear_matrix_transp_rows
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
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)
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.
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_states`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `psi_det_sorted_bit`
* :c:data: `psi_det_beta_unique`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `one_e_dm_mo_alpha`
* :c:data: `psi_bilinear_matrix_order_transp_reverse`
* :c:data: `psi_bilinear_matrix_transp_rows_loc`
.. c:var :: psi_bilinear_matrix_transp_rows_loc
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
integer, allocatable :: psi_bilinear_matrix_transp_rows_loc (N_det_alpha_unique+1)
Location of the columns in the :c:data: `psi_bilinear_matrix`
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `psi_bilinear_matrix_transp_values`
* :c:data: `psi_det_alpha_unique`
.. c:var :: psi_bilinear_matrix_transp_values
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
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)
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.
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_states`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `psi_det_sorted_bit`
* :c:data: `psi_det_beta_unique`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `one_e_dm_mo_alpha`
* :c:data: `psi_bilinear_matrix_order_transp_reverse`
* :c:data: `psi_bilinear_matrix_transp_rows_loc`
.. c:var :: psi_bilinear_matrix_values
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
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)
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
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_coef`
* :c:data: `psi_det_sorted_bit`
* :c:data: `psi_det`
* :c:data: `psi_det_alpha_unique`
* :c:data: `psi_det_beta_unique`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `det_alpha_norm`
* :c:data: `one_e_dm_mo_alpha`
* :c:data: `psi_bilinear_matrix`
* :c:data: `psi_bilinear_matrix_columns_loc`
* :c:data: `psi_bilinear_matrix_order_reverse`
* :c:data: `psi_bilinear_matrix_transp_values`
.. c:var :: psi_cas
File : :file: `determinants/psi_cas.irp.f`
.. code :: fortran
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
|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.
Needs:
.. hlist ::
:columns: 3
* :c:data: `cas_bitmask`
* :c:data: `hf_bitmask`
* :c:data: `mpi_master`
* :c:data: `n_cas_bitmask`
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `h_matrix_cas`
* :c:data: `psi_cas_energy`
* :c:data: `psi_cas_sorted_bit`
* :c:data: `psi_coef_cas_diagonalized`
* :c:data: `psi_non_cas`
* :c:data: `psi_non_cas_sorted_bit`
.. c:var :: psi_cas_coef
File : :file: `determinants/psi_cas.irp.f`
.. code :: fortran
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
|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.
Needs:
.. hlist ::
:columns: 3
* :c:data: `cas_bitmask`
* :c:data: `hf_bitmask`
* :c:data: `mpi_master`
* :c:data: `n_cas_bitmask`
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `h_matrix_cas`
* :c:data: `psi_cas_energy`
* :c:data: `psi_cas_sorted_bit`
* :c:data: `psi_coef_cas_diagonalized`
* :c:data: `psi_non_cas`
* :c:data: `psi_non_cas_sorted_bit`
.. c:var :: psi_cas_coef_sorted_bit
File : :file: `determinants/psi_cas.irp.f`
.. code :: fortran
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)
|CAS| determinants sorted to accelerate the search of a random determinant in the wave
function.
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_cas`
* :c:data: `psi_det_size`
.. c:var :: psi_cas_energy
File : :file: `determinants/psi_cas.irp.f`
.. code :: fortran
double precision, allocatable :: psi_cas_energy (N_states)
Variational energy of :math: `\Psi_{CAS}` , where :math: `\Psi_{CAS} = \sum_{I \in CAS} \I \rangle \langle I | \Psi \rangle` .
Needs:
.. hlist ::
:columns: 3
* :c:data: `h_matrix_cas`
* :c:data: `n_states`
* :c:data: `psi_cas`
.. c:var :: psi_cas_energy_diagonalized
File : :file: `determinants/psi_cas.irp.f`
.. code :: fortran
double precision, allocatable :: psi_coef_cas_diagonalized (N_det_cas,N_states)
double precision, allocatable :: psi_cas_energy_diagonalized (N_states)
Needs:
.. hlist ::
:columns: 3
* :c:data: `h_matrix_cas`
* :c:data: `n_states`
* :c:data: `psi_cas`
.. c:var :: psi_cas_sorted_bit
File : :file: `determinants/psi_cas.irp.f`
.. code :: fortran
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)
|CAS| determinants sorted to accelerate the search of a random determinant in the wave
function.
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_cas`
* :c:data: `psi_det_size`
.. c:var :: psi_coef
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
double precision, allocatable :: psi_coef (psi_det_size,N_states)
The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file
is empty.
Needs:
.. hlist ::
:columns: 3
* :c:data: `ezfio_filename`
* :c:data: `mo_label`
* :c:data: `mpi_master`
* :c:data: `n_det`
* :c:data: `n_states`
* :c:data: `psi_det_size`
* :c:data: `read_wf`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `barycentric_electronic_energy`
* :c:data: `c0_weight`
* :c:data: `ci_electronic_energy`
* :c:data: `dressed_column_idx`
* :c:data: `psi_average_norm_contrib`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `psi_cas`
* :c:data: `psi_coef_max`
* :c:data: `psi_det_sorted`
* :c:data: `psi_det_sorted_bit`
* :c:data: `psi_energy`
* :c:data: `psi_energy_two_e`
* :c:data: `psi_non_cas`
* :c:data: `s2_values`
* :c:data: `weight_occ_pattern`
.. c:var :: psi_coef_cas_diagonalized
File : :file: `determinants/psi_cas.irp.f`
.. code :: fortran
double precision, allocatable :: psi_coef_cas_diagonalized (N_det_cas,N_states)
double precision, allocatable :: psi_cas_energy_diagonalized (N_states)
Needs:
.. hlist ::
:columns: 3
* :c:data: `h_matrix_cas`
* :c:data: `n_states`
* :c:data: `psi_cas`
.. c:var :: psi_coef_max
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
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)
Max and min values of the coefficients
Needs:
.. hlist ::
:columns: 3
* :c:data: `mpi_master`
* :c:data: `n_states`
* :c:data: `psi_coef`
.. c:var :: psi_coef_min
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
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)
Max and min values of the coefficients
Needs:
.. hlist ::
:columns: 3
* :c:data: `mpi_master`
* :c:data: `n_states`
* :c:data: `psi_coef`
.. c:var :: psi_coef_sorted
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
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)
Wave function sorted by determinants contribution to the norm (state-averaged)
psi_det_sorted_order(i) -> k : index in psi_det
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_average_norm_contrib`
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `n_det_generators`
* :c:data: `n_det_selectors`
* :c:data: `psi_det_generators`
* :c:data: `psi_det_sorted_gen`
* :c:data: `psi_selectors`
.. c:var :: psi_coef_sorted_bit
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
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)
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.
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `psi_bilinear_matrix_transp_values`
* :c:data: `psi_bilinear_matrix_values`
.. c:var :: psi_det
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
integer(bit_kind), allocatable :: psi_det (N_int,2,psi_det_size)
The determinants of the wave function. Initialized with Hartree-Fock if the |EZFIO| file
is empty.
Needs:
.. hlist ::
:columns: 3
* :c:data: `ezfio_filename`
* :c:data: `hf_bitmask`
* :c:data: `mo_coef`
* :c:data: `mo_label`
* :c:data: `mpi_master`
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `psi_det_size`
* :c:data: `read_wf`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `ci_electronic_energy`
* :c:data: `det_to_occ_pattern`
* :c:data: `diagonal_h_matrix_on_psi_det`
* :c:data: `h_matrix_all_dets`
* :c:data: `max_degree_exc`
* :c:data: `one_e_dm_mo_alpha`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `psi_cas`
* :c:data: `psi_det_alpha`
* :c:data: `psi_det_beta`
* :c:data: `psi_det_hii`
* :c:data: `psi_det_sorted`
* :c:data: `psi_det_sorted_bit`
* :c:data: `psi_energy`
* :c:data: `psi_energy_two_e`
* :c:data: `psi_non_cas`
* :c:data: `psi_occ_pattern`
* :c:data: `s2_matrix_all_dets`
* :c:data: `s2_values`
.. c:var :: psi_det_alpha
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
integer(bit_kind), allocatable :: psi_det_alpha (N_int,psi_det_size)
List of :math: `\alpha` determinants of psi_det
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `psi_det_alpha_unique`
.. c:var :: psi_det_alpha_unique
File : :file: `determinants/spindeterminants.irp.f_template_144`
.. code :: fortran
integer(bit_kind), allocatable :: psi_det_alpha_unique (N_int,psi_det_size)
integer :: n_det_alpha_unique
Unique :math: `\alpha` determinants
Needs:
.. hlist ::
:columns: 3
* :c:data: `mpi_master`
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `psi_det_alpha`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `det_alpha_norm`
* :c:data: `one_e_dm_mo_alpha`
* :c:data: `psi_bilinear_matrix`
* :c:data: `psi_bilinear_matrix_transp_rows_loc`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `singles_alpha_csc`
* :c:data: `singles_alpha_csc_idx`
.. c:var :: psi_det_beta
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
integer(bit_kind), allocatable :: psi_det_beta (N_int,psi_det_size)
List of :math: `\beta` determinants of psi_det
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `psi_det_beta_unique`
.. c:var :: psi_det_beta_unique
File : :file: `determinants/spindeterminants.irp.f_template_144`
.. code :: fortran
integer(bit_kind), allocatable :: psi_det_beta_unique (N_int,psi_det_size)
integer :: n_det_beta_unique
Unique :math: `\beta` determinants
Needs:
.. hlist ::
:columns: 3
* :c:data: `mpi_master`
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `psi_det_beta`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `det_alpha_norm`
* :c:data: `one_e_dm_mo_alpha`
* :c:data: `psi_bilinear_matrix`
* :c:data: `psi_bilinear_matrix_columns_loc`
* :c:data: `psi_bilinear_matrix_transp_values`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `singles_beta_csc`
* :c:data: `singles_beta_csc_idx`
.. c:var :: psi_det_hii
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
double precision, allocatable :: psi_det_hii (N_det)
:math: `\langle i|h|i \rangle` for all determinants.
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_num`
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `psi_det`
* :c:data: `ref_bitmask`
* :c:data: `ref_bitmask_energy`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `psi_occ_pattern_hii`
.. c:var :: psi_det_size
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
integer :: psi_det_size
Size of the psi_det and psi_coef arrays
Needs:
.. hlist ::
:columns: 3
* :c:data: `ezfio_filename`
* :c:data: `mpi_master`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `psi_average_norm_contrib`
* :c:data: `psi_cas`
* :c:data: `psi_cas_sorted_bit`
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `psi_det_alpha`
* :c:data: `psi_det_alpha_unique`
* :c:data: `psi_det_beta`
* :c:data: `psi_det_beta_unique`
* :c:data: `psi_det_generators`
* :c:data: `psi_det_sorted`
* :c:data: `psi_det_sorted_bit`
* :c:data: `psi_det_sorted_gen`
* :c:data: `psi_energy`
* :c:data: `psi_energy_two_e`
* :c:data: `psi_non_cas`
* :c:data: `psi_non_cas_sorted_bit`
* :c:data: `psi_occ_pattern`
* :c:data: `psi_selectors_size`
* :c:data: `s2_values`
.. c:var :: psi_det_sorted
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
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)
Wave function sorted by determinants contribution to the norm (state-averaged)
psi_det_sorted_order(i) -> k : index in psi_det
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_average_norm_contrib`
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `n_det_generators`
* :c:data: `n_det_selectors`
* :c:data: `psi_det_generators`
* :c:data: `psi_det_sorted_gen`
* :c:data: `psi_selectors`
.. c:var :: psi_det_sorted_bit
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
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)
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.
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `psi_bilinear_matrix_transp_values`
* :c:data: `psi_bilinear_matrix_values`
.. c:var :: psi_det_sorted_order
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
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)
Wave function sorted by determinants contribution to the norm (state-averaged)
psi_det_sorted_order(i) -> k : index in psi_det
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_average_norm_contrib`
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `n_det_generators`
* :c:data: `n_det_selectors`
* :c:data: `psi_det_generators`
* :c:data: `psi_det_sorted_gen`
* :c:data: `psi_selectors`
.. c:var :: psi_energy_h_core
File : :file: `determinants/psi_energy_mono_elec.irp.f`
.. code :: fortran
double precision, allocatable :: psi_energy_h_core (N_states)
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`
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_alpha_num`
* :c:data: `elec_beta_num`
* :c:data: `mo_num`
* :c:data: `mo_one_e_integrals`
* :c:data: `n_states`
* :c:data: `one_e_dm_mo_alpha`
.. c:var :: psi_non_cas
File : :file: `determinants/psi_cas.irp.f`
.. code :: fortran
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
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.
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_cas`
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `psi_non_cas_sorted_bit`
.. c:var :: psi_non_cas_coef
File : :file: `determinants/psi_cas.irp.f`
.. code :: fortran
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
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.
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_cas`
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `psi_non_cas_sorted_bit`
.. c:var :: psi_non_cas_coef_sorted_bit
File : :file: `determinants/psi_cas.irp.f`
.. code :: fortran
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)
|CAS| determinants sorted to accelerate the search of a random determinant in the wave
function.
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_cas`
* :c:data: `psi_det_size`
* :c:data: `psi_non_cas`
.. c:var :: psi_non_cas_sorted_bit
File : :file: `determinants/psi_cas.irp.f`
.. code :: fortran
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)
|CAS| determinants sorted to accelerate the search of a random determinant in the wave
function.
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_cas`
* :c:data: `psi_det_size`
* :c:data: `psi_non_cas`
.. c:var :: psi_occ_pattern
File : :file: `determinants/occ_pattern.irp.f`
.. code :: fortran
integer(bit_kind), allocatable :: psi_occ_pattern (N_int,2,psi_det_size)
integer :: n_occ_pattern
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`
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_alpha_num`
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `det_to_occ_pattern`
* :c:data: `psi_occ_pattern_hii`
* :c:data: `weight_occ_pattern`
.. c:var :: psi_occ_pattern_hii
File : :file: `determinants/occ_pattern.irp.f`
.. code :: fortran
double precision, allocatable :: psi_occ_pattern_hii (N_occ_pattern)
: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` .
Needs:
.. hlist ::
:columns: 3
* :c:data: `det_to_occ_pattern`
* :c:data: `n_det`
* :c:data: `psi_det_hii`
* :c:data: `psi_occ_pattern`
.. c:var :: ref_bitmask_e_n_energy
File : :file: `determinants/ref_bitmask.irp.f`
.. code :: fortran
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
Energy of the reference bitmask used in Slater rules
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_alpha_num`
* :c:data: `elec_beta_num`
* :c:data: `mo_integrals_n_e`
* :c:data: `mo_kinetic_integrals`
* :c:data: `mo_one_e_integrals`
* :c:data: `mo_two_e_integrals_jj`
* :c:data: `n_int`
* :c:data: `ref_bitmask`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `coef_hf_selector`
* :c:data: `diagonal_h_matrix_on_psi_det`
* :c:data: `psi_det_hii`
* :c:data: `psi_selectors_diag_h_mat`
.. c:var :: ref_bitmask_energy
File : :file: `determinants/ref_bitmask.irp.f`
.. code :: fortran
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
Energy of the reference bitmask used in Slater rules
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_alpha_num`
* :c:data: `elec_beta_num`
* :c:data: `mo_integrals_n_e`
* :c:data: `mo_kinetic_integrals`
* :c:data: `mo_one_e_integrals`
* :c:data: `mo_two_e_integrals_jj`
* :c:data: `n_int`
* :c:data: `ref_bitmask`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `coef_hf_selector`
* :c:data: `diagonal_h_matrix_on_psi_det`
* :c:data: `psi_det_hii`
* :c:data: `psi_selectors_diag_h_mat`
.. c:var :: ref_bitmask_kinetic_energy
File : :file: `determinants/ref_bitmask.irp.f`
.. code :: fortran
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
Energy of the reference bitmask used in Slater rules
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_alpha_num`
* :c:data: `elec_beta_num`
* :c:data: `mo_integrals_n_e`
* :c:data: `mo_kinetic_integrals`
* :c:data: `mo_one_e_integrals`
* :c:data: `mo_two_e_integrals_jj`
* :c:data: `n_int`
* :c:data: `ref_bitmask`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `coef_hf_selector`
* :c:data: `diagonal_h_matrix_on_psi_det`
* :c:data: `psi_det_hii`
* :c:data: `psi_selectors_diag_h_mat`
.. c:var :: ref_bitmask_one_e_energy
File : :file: `determinants/ref_bitmask.irp.f`
.. code :: fortran
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
Energy of the reference bitmask used in Slater rules
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_alpha_num`
* :c:data: `elec_beta_num`
* :c:data: `mo_integrals_n_e`
* :c:data: `mo_kinetic_integrals`
* :c:data: `mo_one_e_integrals`
* :c:data: `mo_two_e_integrals_jj`
* :c:data: `n_int`
* :c:data: `ref_bitmask`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `coef_hf_selector`
* :c:data: `diagonal_h_matrix_on_psi_det`
* :c:data: `psi_det_hii`
* :c:data: `psi_selectors_diag_h_mat`
.. c:var :: ref_bitmask_two_e_energy
File : :file: `determinants/ref_bitmask.irp.f`
.. code :: fortran
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
Energy of the reference bitmask used in Slater rules
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_alpha_num`
* :c:data: `elec_beta_num`
* :c:data: `mo_integrals_n_e`
* :c:data: `mo_kinetic_integrals`
* :c:data: `mo_one_e_integrals`
* :c:data: `mo_two_e_integrals_jj`
* :c:data: `n_int`
* :c:data: `ref_bitmask`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `coef_hf_selector`
* :c:data: `diagonal_h_matrix_on_psi_det`
* :c:data: `psi_det_hii`
* :c:data: `psi_selectors_diag_h_mat`
.. c:var :: ref_closed_shell_bitmask
File : :file: `determinants/single_excitations.irp.f`
.. code :: fortran
integer(bit_kind), allocatable :: ref_closed_shell_bitmask (N_int,2)
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_alpha_num`
* :c:data: `elec_beta_num`
* :c:data: `n_int`
* :c:data: `ref_bitmask`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `fock_operator_closed_shell_ref_bitmask`
* :c:data: `fock_wee_closed_shell`
.. c:var :: s2_matrix_all_dets
File : :file: `determinants/utils.irp.f`
.. code :: fortran
double precision, allocatable :: s2_matrix_all_dets (N_det,N_det)
|S^2| matrix on the basis of the Slater determinants defined by psi_det
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `psi_det`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `ci_electronic_energy`
.. c:var :: s2_values
File : :file: `determinants/s2.irp.f`
.. code :: fortran
double precision, allocatable :: s2_values (N_states)
array of the averaged values of the S^2 operator on the various states
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `n_states`
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
* :c:data: `s_z`
.. c:var :: s_z
File : :file: `determinants/s2.irp.f`
.. code :: fortran
double precision :: s_z
double precision :: s_z2_sz
z component of the Spin
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_alpha_num`
* :c:data: `elec_beta_num`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `ci_electronic_energy`
* :c:data: `s2_values`
.. c:var :: s_z2_sz
File : :file: `determinants/s2.irp.f`
.. code :: fortran
double precision :: s_z
double precision :: s_z2_sz
z component of the Spin
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_alpha_num`
* :c:data: `elec_beta_num`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `ci_electronic_energy`
* :c:data: `s2_values`
.. c:var :: single_exc_bitmask
File : :file: `determinants/determinants_bitmasks.irp.f`
.. code :: fortran
integer(bit_kind), allocatable :: single_exc_bitmask (N_int,2,N_single_exc_bitmasks)
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.
Needs:
.. hlist ::
:columns: 3
* :c:data: `hf_bitmask`
* :c:data: `n_int`
* :c:data: `n_single_exc_bitmasks`
.. c:var :: singles_alpha_csc
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
integer, allocatable :: singles_alpha_csc (singles_alpha_csc_size)
Indices of all single excitations
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_int`
* :c:data: `psi_det_alpha_unique`
* :c:data: `singles_alpha_csc_idx`
.. c:var :: singles_alpha_csc_idx
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
integer*8, allocatable :: singles_alpha_csc_idx (N_det_alpha_unique+1)
integer*8 :: singles_alpha_csc_size
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
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_alpha_num`
* :c:data: `mo_num`
* :c:data: `n_int`
* :c:data: `psi_det_alpha_unique`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `singles_alpha_csc`
.. c:var :: singles_alpha_csc_size
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
integer*8, allocatable :: singles_alpha_csc_idx (N_det_alpha_unique+1)
integer*8 :: singles_alpha_csc_size
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
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_alpha_num`
* :c:data: `mo_num`
* :c:data: `n_int`
* :c:data: `psi_det_alpha_unique`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `singles_alpha_csc`
.. c:var :: singles_beta_csc
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
integer, allocatable :: singles_beta_csc (singles_beta_csc_size)
Indices of all single excitations
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_int`
* :c:data: `psi_det_beta_unique`
* :c:data: `singles_beta_csc_idx`
.. c:var :: singles_beta_csc_idx
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
integer*8, allocatable :: singles_beta_csc_idx (N_det_beta_unique+1)
integer*8 :: singles_beta_csc_size
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
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_beta_num`
* :c:data: `mo_num`
* :c:data: `n_int`
* :c:data: `psi_det_beta_unique`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `singles_beta_csc`
.. c:var :: singles_beta_csc_size
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
integer*8, allocatable :: singles_beta_csc_idx (N_det_beta_unique+1)
integer*8 :: singles_beta_csc_size
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
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_beta_num`
* :c:data: `mo_num`
* :c:data: `n_int`
* :c:data: `psi_det_beta_unique`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `singles_beta_csc`
.. c:var :: state_average_weight
File : :file: `determinants/density_matrix.irp.f`
.. code :: fortran
double precision, allocatable :: state_average_weight (N_states)
Weights in the state-average calculation of the density matrix
Needs:
.. hlist ::
:columns: 3
* :c:data: `c0_weight`
* :c:data: `n_states`
* :c:data: `used_weight`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `det_alpha_norm`
* :c:data: `one_e_dm_mo_alpha_average`
* :c:data: `psi_average_norm_contrib`
.. c:var :: weight_occ_pattern
File : :file: `determinants/occ_pattern.irp.f`
.. code :: fortran
double precision, allocatable :: weight_occ_pattern (N_occ_pattern,N_states)
Weight of the occupation patterns in the wave function
Needs:
.. hlist ::
:columns: 3
* :c:data: `det_to_occ_pattern`
* :c:data: `n_det`
* :c:data: `n_states`
* :c:data: `psi_coef`
* :c:data: `psi_occ_pattern`
Subroutines / functions
-----------------------
.. c:function :: a_operator:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine a_operator(iorb,ispin,key,hjj,Nint,na,nb)
Needed for :c:func: `diag_H_mat_elem` .
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_two_e_integrals_jj`
* :c:data: `mo_one_e_integrals`
Called by:
.. hlist ::
:columns: 3
* :c:func: `diag_h_mat_elem`
Calls:
.. hlist ::
:columns: 3
* :c:func: `bitstring_to_list_ab`
.. c:function :: a_operator_two_e:
File : :file: `determinants/slater_rules_wee_mono.irp.f`
.. code :: fortran
subroutine a_operator_two_e(iorb,ispin,key,hjj,Nint,na,nb)
Needed for :c:func: `diag_Wee_mat_elem` .
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_two_e_integrals_jj`
Called by:
.. hlist ::
:columns: 3
* :c:func: `diag_wee_mat_elem`
Calls:
.. hlist ::
:columns: 3
* :c:func: `bitstring_to_list_ab`
.. c:function :: ac_operator:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine ac_operator(iorb,ispin,key,hjj,Nint,na,nb)
Needed for :c:func: `diag_H_mat_elem` .
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_two_e_integrals_jj`
* :c:data: `mo_one_e_integrals`
Called by:
.. hlist ::
:columns: 3
* :c:func: `diag_h_mat_elem`
Calls:
.. hlist ::
:columns: 3
* :c:func: `bitstring_to_list_ab`
.. c:function :: ac_operator_two_e:
File : :file: `determinants/slater_rules_wee_mono.irp.f`
.. code :: fortran
subroutine ac_operator_two_e(iorb,ispin,key,hjj,Nint,na,nb)
Needed for :c:func: `diag_Wee_mat_elem` .
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_two_e_integrals_jj`
Called by:
.. hlist ::
:columns: 3
* :c:func: `diag_wee_mat_elem`
Calls:
.. hlist ::
:columns: 3
* :c:func: `bitstring_to_list_ab`
.. c:function :: apply_excitation:
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
subroutine apply_excitation(det, exc, res, ok, Nint)
.. c:function :: apply_hole:
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
subroutine apply_hole(det, s1, h1, res, ok, Nint)
Called by:
.. hlist ::
:columns: 3
* :c:func: `select_singles_and_doubles`
.. c:function :: apply_holes:
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
subroutine apply_holes(det, s1, h1, s2, h2, res, ok, Nint)
Called by:
.. hlist ::
:columns: 3
* :c:func: `fill_buffer_double`
.. c:function :: apply_particle:
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
subroutine apply_particle(det, s1, p1, res, ok, Nint)
.. c:function :: apply_particles:
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
subroutine apply_particles(det, s1, p1, s2, p2, res, ok, Nint)
Called by:
.. hlist ::
:columns: 3
* :c:func: `fill_buffer_double`
* :c:func: `get_d0`
* :c:func: `get_d1`
.. c:function :: bitstring_to_list_ab:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine bitstring_to_list_ab( string, list, n_elements, Nint)
Gives the inidices(+1) of the bits set to 1 in the bit string
For alpha/beta determinants.
Called by:
.. hlist ::
:columns: 3
* :c:func: `a_operator`
* :c:func: `a_operator_two_e`
* :c:func: `ac_operator`
* :c:func: `ac_operator_two_e`
* :c:func: `build_fock_tmp`
* :c:func: `diag_h_mat_elem`
* :c:func: `diag_h_mat_elem_one_e`
* :c:func: `diag_wee_mat_elem`
* :c:func: `example_determinants`
* :c:data: `fock_operator_closed_shell_ref_bitmask`
* :c:data: `fock_wee_closed_shell`
* :c:func: `get_mono_excitation_from_fock`
2019-01-25 14:54:22 +01:00
* :c:func: `get_occupation_from_dets`
2019-01-25 11:39:31 +01:00
* :c:func: `i_h_j`
* :c:func: `i_h_j_s2`
* :c:func: `i_h_j_two_e`
* :c:func: `i_h_j_verbose`
* :c:func: `mono_excitation_wee`
* :c:data: `one_e_dm_mo_alpha`
* :c:data: `ref_closed_shell_bitmask`
* :c:func: `select_singles_and_doubles`
.. c:function :: build_fock_tmp:
File : :file: `determinants/fock_diag.irp.f`
.. code :: fortran
subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
Build the diagonal of the Fock matrix corresponding to a generator
determinant. $F_{00}$ is $\langle i|H|i \rangle = E_0$.
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_beta_num`
* :c:data: `mo_num`
* :c:data: `mo_one_e_integrals`
* :c:data: `elec_alpha_num`
* :c:data: `mo_two_e_integrals_jj`
* :c:data: `n_int`
Called by:
.. hlist ::
:columns: 3
* :c:func: `select_connected`
Calls:
.. hlist ::
:columns: 3
* :c:func: `bitstring_to_list_ab`
* :c:func: `debug_det`
.. c:function :: connected_to_ref:
File : :file: `determinants/connected_to_ref.irp.f`
.. code :: fortran
integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
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:
File : :file: `determinants/connected_to_ref.irp.f`
.. code :: fortran
integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet)
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:
File : :file: `determinants/h_apply.irp.f`
2019-01-25 14:54:22 +01:00
.. code :: fortran
subroutine copy_H_apply_buffer_to_wf
2019-01-25 11:39:31 +01:00
Copies the H_apply buffer to psi_coef.
After calling this subroutine, N_det, psi_det and psi_coef need to be touched
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_coef`
* :c:data: `n_states`
* :c:data: `h_apply_buffer_allocated`
* :c:data: `n_det`
* :c:data: `psi_det_size`
* :c:data: `n_int`
* :c:data: `nproc`
* :c:data: `psi_det`
Called by:
.. hlist ::
:columns: 3
* :c:func: `generate_all_alpha_beta_det_products`
* :c:func: `make_s2_eigenfunction`
* :c:func: `run_stochastic_cipsi`
* :c:func: `zmq_selection`
Calls:
.. hlist ::
:columns: 3
* :c:func: `normalize`
* :c:func: `remove_duplicates_in_psi_det`
Touches:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `c0_weight`
* :c:data: `psi_coef`
* :c:data: `psi_det_sorted_bit`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
* :c:data: `psi_det_sorted_bit`
.. c:function :: copy_psi_bilinear_to_psi:
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
subroutine copy_psi_bilinear_to_psi(psi, isize)
Overwrites :c:data: `psi_det` and :c:data: `psi_coef` with the wave function
in bilinear order
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_det_beta_unique`
* :c:data: `psi_det_alpha_unique`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `n_int`
.. c:function :: create_microlist:
File : :file: `determinants/filter_connected.irp.f`
.. code :: fortran
subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_num`
Called by:
.. hlist ::
:columns: 3
* :c:func: `perturb_buffer_dummy`
* :c:func: `perturb_buffer_epstein_nesbet`
* :c:func: `perturb_buffer_epstein_nesbet_2x2`
* :c:func: `perturb_buffer_epstein_nesbet_2x2_no_ci_diag`
* :c:func: `perturb_buffer_moller_plesset`
* :c:func: `perturb_buffer_qdpt`
Calls:
.. hlist ::
:columns: 3
* :c:func: `bitstring_to_list`
.. c:function :: create_minilist:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint)
Called by:
.. hlist ::
:columns: 3
* :c:func: `perturb_buffer_by_mono_dummy`
* :c:func: `perturb_buffer_by_mono_epstein_nesbet`
* :c:func: `perturb_buffer_by_mono_epstein_nesbet_2x2`
* :c:func: `perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag`
* :c:func: `perturb_buffer_by_mono_moller_plesset`
* :c:func: `perturb_buffer_by_mono_qdpt`
* :c:func: `perturb_buffer_dummy`
* :c:func: `perturb_buffer_epstein_nesbet`
* :c:func: `perturb_buffer_epstein_nesbet_2x2`
* :c:func: `perturb_buffer_epstein_nesbet_2x2_no_ci_diag`
* :c:func: `perturb_buffer_moller_plesset`
* :c:func: `perturb_buffer_qdpt`
.. c:function :: create_minilist_find_previous:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
Called by:
.. hlist ::
:columns: 3
* :c:func: `perturb_buffer_by_mono_dummy`
* :c:func: `perturb_buffer_by_mono_epstein_nesbet`
* :c:func: `perturb_buffer_by_mono_epstein_nesbet_2x2`
* :c:func: `perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag`
* :c:func: `perturb_buffer_by_mono_moller_plesset`
* :c:func: `perturb_buffer_by_mono_qdpt`
* :c:func: `perturb_buffer_dummy`
* :c:func: `perturb_buffer_epstein_nesbet`
* :c:func: `perturb_buffer_epstein_nesbet_2x2`
* :c:func: `perturb_buffer_epstein_nesbet_2x2_no_ci_diag`
* :c:func: `perturb_buffer_moller_plesset`
* :c:func: `perturb_buffer_qdpt`
.. c:function :: create_wf_of_psi_bilinear_matrix:
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
subroutine create_wf_of_psi_bilinear_matrix(truncate)
Generates a wave function containing all possible products
of $\alpha$ and $\beta$ determinants
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_coef`
* :c:data: `psi_det_beta_unique`
* :c:data: `psi_det_alpha_unique`
* :c:data: `psi_det_sorted_bit`
* :c:data: `n_states`
* :c:data: `n_det`
* :c:data: `psi_bilinear_matrix`
* :c:data: `n_int`
* :c:data: `psi_det`
* :c:data: `psi_det_sorted`
Calls:
.. hlist ::
:columns: 3
* :c:func: `generate_all_alpha_beta_det_products`
Touches:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `c0_weight`
* :c:data: `psi_coef`
* :c:data: `psi_det_sorted_bit`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
* :c:data: `psi_det_sorted_bit`
.. c:function :: decode_exc:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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
Called by:
.. hlist ::
:columns: 3
* :c:func: `diag_h_mat_elem_fock`
* :c:func: `example_determinants`
* :c:func: `pt2_moller_plesset`
.. c:function :: decode_exc_spin:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine decode_exc_spin(exc,h1,p1,h2,p2)
Decodes the exc arrays returned by get_excitation.
h1,h2 : Holes
p1,p2 : Particles
Called by:
.. hlist ::
:columns: 3
* :c:data: `one_e_dm_mo_alpha`
.. c:function :: det_inf:
File : :file: `determinants/sort_dets_ab.irp.f`
.. code :: fortran
logical function det_inf(key1, key2, Nint)
Ordering function for determinants.
.. c:function :: det_search_key:
File : :file: `determinants/connected_to_ref.irp.f`
.. code :: fortran
integer*8 function det_search_key(det,Nint)
Return an integer*8 corresponding to a determinant index for searching
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_alpha_num`
.. c:function :: detcmp:
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
integer function detCmp(a,b,Nint)
.. c:function :: deteq:
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
logical function detEq(a,b,Nint)
.. c:function :: diag_h_mat_elem:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
double precision function diag_H_mat_elem(det_in,Nint)
Computes $\langle i|H|i \rangle$.
Needs:
.. hlist ::
:columns: 3
* :c:data: `ref_bitmask_energy`
* :c:data: `elec_num`
* :c:data: `ref_bitmask`
Calls:
.. hlist ::
:columns: 3
* :c:func: `a_operator`
* :c:func: `ac_operator`
* :c:func: `bitstring_to_list_ab`
.. c:function :: diag_h_mat_elem_fock:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
double precision function diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
Computes $\langle i|H|i \rangle$ when $i$ is at most a double excitation from
a reference.
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_two_e_integrals_jj`
* :c:data: `mo_num`
Calls:
.. hlist ::
:columns: 3
* :c:func: `decode_exc`
* :c:func: `get_double_excitation`
* :c:func: `get_excitation_degree`
* :c:func: `get_mono_excitation`
.. c:function :: diag_h_mat_elem_one_e:
File : :file: `determinants/slater_rules_wee_mono.irp.f`
.. code :: fortran
double precision function diag_H_mat_elem_one_e(det_in,Nint)
Computes $\langle i|H|i \rangle$.
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_one_e_integrals`
Calls:
.. hlist ::
:columns: 3
* :c:func: `bitstring_to_list_ab`
.. c:function :: diag_s_mat_elem:
File : :file: `determinants/s2.irp.f`
.. code :: fortran
double precision function diag_S_mat_elem(key_i,Nint)
Returns <i|S^2|i>
.. c:function :: diag_wee_mat_elem:
File : :file: `determinants/slater_rules_wee_mono.irp.f`
.. code :: fortran
double precision function diag_wee_mat_elem(det_in,Nint)
Computes $\langle i|H|i \rangle$.
Needs:
.. hlist ::
:columns: 3
* :c:data: `ref_bitmask_energy`
* :c:data: `elec_num`
* :c:data: `ref_bitmask`
Calls:
.. hlist ::
:columns: 3
* :c:func: `a_operator_two_e`
* :c:func: `ac_operator_two_e`
* :c:func: `bitstring_to_list_ab`
.. c:function :: do_mono_excitation:
File : :file: `determinants/create_excitations.irp.f`
.. code :: fortran
subroutine do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
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
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_num`
* :c:data: `n_int`
Called by:
.. hlist ::
:columns: 3
* :c:func: `example_determinants`
.. c:function :: example_determinants:
File : :file: `determinants/example.irp.f`
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.. code :: fortran
subroutine example_determinants
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subroutine that illustrates the main features available in determinants
Needs:
.. hlist ::
:columns: 3
* :c:data: `ref_bitmask`
* :c:data: `elec_alpha_num`
* :c:data: `n_int`
Calls:
.. hlist ::
:columns: 3
* :c:func: `bitstring_to_list_ab`
* :c:func: `debug_det`
* :c:func: `decode_exc`
* :c:func: `do_mono_excitation`
* :c:func: `get_excitation`
* :c:func: `get_excitation_degree`
* :c:func: `i_h_j`
* :c:func: `print_det`
.. c:function :: example_determinants_psi_det:
File : :file: `determinants/example.irp.f`
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.. code :: fortran
subroutine example_determinants_psi_det
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subroutine that illustrates the main features available in determinants using the psi_det/psi_coef
Needs:
.. hlist ::
:columns: 3
* :c:data: `read_wf`
Calls:
.. hlist ::
:columns: 3
* :c:func: `routine_example_psi_det`
Touches:
.. hlist ::
:columns: 3
* :c:data: `read_wf`
.. c:function :: fill_h_apply_buffer_no_selection:
File : :file: `determinants/h_apply.irp.f`
.. code :: fortran
subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
Fill the H_apply buffer with determiants for |CISD|
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_states`
* :c:data: `h_apply_buffer_allocated`
* :c:data: `n_det`
* :c:data: `n_int`
Called by:
.. hlist ::
:columns: 3
* :c:func: `generate_all_alpha_beta_det_products`
* :c:func: `make_s2_eigenfunction`
* :c:func: `zmq_pt2`
* :c:func: `zmq_selection`
Calls:
.. hlist ::
:columns: 3
* :c:func: `omp_set_lock`
* :c:func: `omp_unset_lock`
* :c:func: `resize_h_apply_buffer`
.. c:function :: filter_connected:
File : :file: `determinants/filter_connected.irp.f`
.. code :: fortran
subroutine filter_connected(key1,key2,Nint,sze,idx)
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
Called by:
.. hlist ::
:columns: 3
* :c:func: `get_uj_s2_ui`
.. c:function :: filter_connected_i_h_psi0:
File : :file: `determinants/filter_connected.irp.f`
.. code :: fortran
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
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
Called by:
.. hlist ::
:columns: 3
* :c:func: `i_h_psi`
* :c:func: `i_h_psi_minilist`
* :c:func: `i_s2_psi_minilist`
.. c:function :: filter_not_connected:
File : :file: `determinants/filter_connected.irp.f`
.. code :: fortran
subroutine filter_not_connected(key1,key2,Nint,sze,idx)
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:
File : :file: `determinants/spindeterminants.irp.f`
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.. code :: fortran
subroutine generate_all_alpha_beta_det_products
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Creates a wave function from all possible $\alpha \times \beta$ determinants
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_coef`
* :c:data: `psi_det_beta_unique`
* :c:data: `psi_det_alpha_unique`
* :c:data: `h_apply_buffer_allocated`
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `psi_det`
Called by:
.. hlist ::
:columns: 3
* :c:func: `create_wf_of_psi_bilinear_matrix`
Calls:
.. hlist ::
:columns: 3
* :c:func: `copy_h_apply_buffer_to_wf`
* :c:func: `fill_h_apply_buffer_no_selection`
Touches:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `c0_weight`
* :c:data: `psi_coef`
* :c:data: `psi_det_sorted_bit`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
* :c:data: `psi_det_sorted_bit`
.. c:function :: get_all_spin_doubles:
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
subroutine get_all_spin_doubles(buffer, idx, spindet, Nint, size_buffer, doubles, n_doubles)
Returns the indices of all the double excitations in the list of
unique $\alpha$ determinants.
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_int`
Calls:
.. hlist ::
:columns: 3
* :c:func: `get_all_spin_doubles_1`
* :c:func: `get_all_spin_doubles_2`
* :c:func: `get_all_spin_doubles_3`
* :c:func: `get_all_spin_doubles_4`
* :c:func: `get_all_spin_doubles_n_int`
.. c:function :: get_all_spin_doubles_1:
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
subroutine get_all_spin_doubles_1(buffer, idx, spindet, size_buffer, doubles, n_doubles)
Returns the indices of all the double excitations in the list of
unique $\alpha$ determinants.
Called by:
.. hlist ::
:columns: 3
* :c:func: `get_all_spin_doubles`
.. c:function :: get_all_spin_doubles_2:
File : :file: `determinants/spindeterminants.irp.f_template_1291`
.. code :: fortran
subroutine get_all_spin_doubles_2(buffer, idx, spindet, size_buffer, doubles, n_doubles)
Returns the indices of all the double excitations in the list of
unique $
Called by:
.. hlist ::
:columns: 3
* :c:func: `get_all_spin_doubles`
.. c:function :: get_all_spin_doubles_3:
File : :file: `determinants/spindeterminants.irp.f_template_1291`
.. code :: fortran
subroutine get_all_spin_doubles_3(buffer, idx, spindet, size_buffer, doubles, n_doubles)
Returns the indices of all the double excitations in the list of
unique $
Called by:
.. hlist ::
:columns: 3
* :c:func: `get_all_spin_doubles`
.. c:function :: get_all_spin_doubles_4:
File : :file: `determinants/spindeterminants.irp.f_template_1291`
.. code :: fortran
subroutine get_all_spin_doubles_4(buffer, idx, spindet, size_buffer, doubles, n_doubles)
Returns the indices of all the double excitations in the list of
unique $
Called by:
.. hlist ::
:columns: 3
* :c:func: `get_all_spin_doubles`
.. c:function :: get_all_spin_doubles_n_int:
File : :file: `determinants/spindeterminants.irp.f_template_1291`
.. code :: fortran
subroutine get_all_spin_doubles_N_int(buffer, idx, spindet, size_buffer, doubles, n_doubles)
Returns the indices of all the double excitations in the list of
unique $
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_int`
Called by:
.. hlist ::
:columns: 3
* :c:func: `get_all_spin_doubles`
.. c:function :: get_all_spin_singles:
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
subroutine get_all_spin_singles(buffer, idx, spindet, Nint, size_buffer, singles, n_singles)
Returns the indices of all the single excitations in the list of
unique $\alpha$ determinants.
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_int`
Called by:
.. hlist ::
:columns: 3
* :c:data: `singles_alpha_csc`
* :c:data: `singles_alpha_csc_idx`
* :c:data: `singles_beta_csc`
* :c:data: `singles_beta_csc_idx`
Calls:
.. hlist ::
:columns: 3
* :c:func: `get_all_spin_singles_1`
* :c:func: `get_all_spin_singles_2`
* :c:func: `get_all_spin_singles_3`
* :c:func: `get_all_spin_singles_4`
* :c:func: `get_all_spin_singles_n_int`
.. c:function :: get_all_spin_singles_1:
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
subroutine get_all_spin_singles_1(buffer, idx, spindet, size_buffer, singles, n_singles)
Returns the indices of all the single excitations in the list of
unique $\alpha$ determinants.
Called by:
.. hlist ::
:columns: 3
* :c:func: `get_all_spin_singles`
* :c:func: `h_s2_u_0_nstates_openmp_work_1`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_1`
.. c:function :: get_all_spin_singles_2:
File : :file: `determinants/spindeterminants.irp.f_template_1291`
.. code :: fortran
subroutine get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_singles)
Returns the indices of all the single excitations in the list of
unique $
Called by:
.. hlist ::
:columns: 3
* :c:func: `get_all_spin_singles`
* :c:func: `h_s2_u_0_nstates_openmp_work_2`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_2`
.. c:function :: get_all_spin_singles_3:
File : :file: `determinants/spindeterminants.irp.f_template_1291`
.. code :: fortran
subroutine get_all_spin_singles_3(buffer, idx, spindet, size_buffer, singles, n_singles)
Returns the indices of all the single excitations in the list of
unique $
Called by:
.. hlist ::
:columns: 3
* :c:func: `get_all_spin_singles`
* :c:func: `h_s2_u_0_nstates_openmp_work_3`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_3`
.. c:function :: get_all_spin_singles_4:
File : :file: `determinants/spindeterminants.irp.f_template_1291`
.. code :: fortran
subroutine get_all_spin_singles_4(buffer, idx, spindet, size_buffer, singles, n_singles)
Returns the indices of all the single excitations in the list of
unique $
Called by:
.. hlist ::
:columns: 3
* :c:func: `get_all_spin_singles`
* :c:func: `h_s2_u_0_nstates_openmp_work_4`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_4`
.. c:function :: get_all_spin_singles_and_doubles:
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
subroutine get_all_spin_singles_and_doubles(buffer, idx, spindet, Nint, size_buffer, singles, doubles, n_singles, n_doubles)
Returns the indices of all the single and double excitations in the list of
unique $\alpha$ determinants.
Warning: The buffer is transposed.
Calls:
.. hlist ::
:columns: 3
* :c:func: `get_all_spin_singles_and_doubles_1`
* :c:func: `get_all_spin_singles_and_doubles_2`
* :c:func: `get_all_spin_singles_and_doubles_3`
* :c:func: `get_all_spin_singles_and_doubles_4`
* :c:func: `get_all_spin_singles_and_doubles_n_int`
.. c:function :: get_all_spin_singles_and_doubles_1:
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
subroutine get_all_spin_singles_and_doubles_1(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
Returns the indices of all the single and double excitations in the list of
unique $\alpha$ determinants.
/!\ : The buffer is transposed !
Called by:
.. hlist ::
:columns: 3
* :c:func: `get_all_spin_singles_and_doubles`
* :c:func: `h_s2_u_0_nstates_openmp_work_1`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_1`
.. c:function :: get_all_spin_singles_and_doubles_2:
File : :file: `determinants/spindeterminants.irp.f_template_1291`
.. code :: fortran
subroutine get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
Returns the indices of all the single and double excitations in the list of
unique $
/!\ : The buffer is transposed !
Called by:
.. hlist ::
:columns: 3
* :c:func: `get_all_spin_singles_and_doubles`
* :c:func: `h_s2_u_0_nstates_openmp_work_2`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_2`
.. c:function :: get_all_spin_singles_and_doubles_3:
File : :file: `determinants/spindeterminants.irp.f_template_1291`
.. code :: fortran
subroutine get_all_spin_singles_and_doubles_3(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
Returns the indices of all the single and double excitations in the list of
unique $
/!\ : The buffer is transposed !
Called by:
.. hlist ::
:columns: 3
* :c:func: `get_all_spin_singles_and_doubles`
* :c:func: `h_s2_u_0_nstates_openmp_work_3`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_3`
.. c:function :: get_all_spin_singles_and_doubles_4:
File : :file: `determinants/spindeterminants.irp.f_template_1291`
.. code :: fortran
subroutine get_all_spin_singles_and_doubles_4(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
Returns the indices of all the single and double excitations in the list of
unique $
/!\ : The buffer is transposed !
Called by:
.. hlist ::
:columns: 3
* :c:func: `get_all_spin_singles_and_doubles`
* :c:func: `h_s2_u_0_nstates_openmp_work_4`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_4`
.. c:function :: get_all_spin_singles_and_doubles_n_int:
File : :file: `determinants/spindeterminants.irp.f_template_1291`
.. code :: fortran
subroutine get_all_spin_singles_and_doubles_N_int(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
Returns the indices of all the single and double excitations in the list of
unique $
/!\ : The buffer is transposed !
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_int`
Called by:
.. hlist ::
:columns: 3
* :c:func: `get_all_spin_singles_and_doubles`
* :c:func: `h_s2_u_0_nstates_openmp_work_n_int`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_n_int`
.. c:function :: get_all_spin_singles_n_int:
File : :file: `determinants/spindeterminants.irp.f_template_1291`
.. code :: fortran
subroutine get_all_spin_singles_N_int(buffer, idx, spindet, size_buffer, singles, n_singles)
Returns the indices of all the single excitations in the list of
unique $
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_int`
Called by:
.. hlist ::
:columns: 3
* :c:func: `get_all_spin_singles`
* :c:func: `h_s2_u_0_nstates_openmp_work_n_int`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_n_int`
.. c:function :: get_double_excitation:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine get_double_excitation(det1,det2,exc,phase,Nint)
Returns the two excitation operators between two doubly excited determinants and the phase.
Called by:
.. hlist ::
:columns: 3
* :c:func: `diag_h_mat_elem_fock`
* :c:func: `get_excitation`
* :c:func: `get_s2`
* :c:func: `i_h_j`
* :c:func: `i_h_j_s2`
* :c:func: `i_h_j_two_e`
* :c:func: `i_h_j_verbose`
.. c:function :: get_double_excitation_spin:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine get_double_excitation_spin(det1,det2,exc,phase,Nint)
Returns the two excitation operators between two doubly excited spin-determinants
and the phase.
Called by:
.. hlist ::
:columns: 3
* :c:func: `get_excitation_spin`
* :c:func: `i_h_j_double_spin`
.. c:function :: get_excitation:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine get_excitation(det1,det2,exc,degree,phase,Nint)
Returns the excitation operators between two determinants and the phase.
Called by:
.. hlist ::
:columns: 3
* :c:func: `example_determinants`
* :c:func: `get_phase`
* :c:func: `pt2_moller_plesset`
Calls:
.. hlist ::
:columns: 3
* :c:func: `get_double_excitation`
* :c:func: `get_excitation_degree`
* :c:func: `get_mono_excitation`
.. c:function :: get_excitation_degree:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine get_excitation_degree(key1,key2,degree,Nint)
Returns the excitation degree between two determinants.
Called by:
.. hlist ::
:columns: 3
* :c:data: `degree_max_generators`
* :c:func: `diag_h_mat_elem_fock`
* :c:func: `example_determinants`
* :c:data: `exc_degree_per_selectors`
* :c:func: `get_excitation`
* :c:func: `get_s2`
* :c:func: `i_h_j`
* :c:func: `i_h_j_one_e`
* :c:func: `i_h_j_s2`
* :c:func: `i_h_j_two_e`
* :c:func: `i_h_j_verbose`
* :c:data: `max_degree_exc`
* :c:data: `psi_non_cas`
* :c:func: `pt2_qdpt`
.. c:function :: get_excitation_degree_spin:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine get_excitation_degree_spin(key1,key2,degree,Nint)
Returns the excitation degree between two determinants.
Called by:
.. hlist ::
:columns: 3
* :c:func: `get_excitation_spin`
* :c:data: `one_e_dm_mo_alpha`
* :c:func: `select_singles_and_doubles`
.. c:function :: get_excitation_degree_vector:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
Applies get_excitation_degree to an array of determinants.
Called by:
.. hlist ::
:columns: 3
* :c:func: `routine_example_psi_det`
.. c:function :: get_excitation_degree_vector_double_alpha_beta:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine get_excitation_degree_vector_double_alpha_beta(key1,key2,degree,Nint,sze,idx)
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:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine get_excitation_degree_vector_mono(key1,key2,degree,Nint,sze,idx)
Applies get_excitation_degree to an array of determinants and returns only
the single excitations.
.. c:function :: get_excitation_degree_vector_mono_or_exchange:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine get_excitation_degree_vector_mono_or_exchange(key1,key2,degree,Nint,sze,idx)
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:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine get_excitation_degree_vector_mono_or_exchange_verbose(key1,key2,degree,Nint,sze,idx)
Applies get_excitation_degree to an array of determinants and return only the single
excitations and the connections through exchange integrals.
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_int`
Calls:
.. hlist ::
:columns: 3
* :c:func: `debug_det`
.. c:function :: get_excitation_spin:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine get_excitation_spin(det1,det2,exc,degree,phase,Nint)
Returns the excitation operators between two determinants and the phase.
Calls:
.. hlist ::
:columns: 3
* :c:func: `get_double_excitation_spin`
* :c:func: `get_excitation_degree_spin`
* :c:func: `get_mono_excitation_spin`
.. c:function :: get_index_in_psi_det_alpha_unique:
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
integer function get_index_in_psi_det_alpha_unique(key,Nint)
Returns the index of the determinant in the :c:data: `psi_det_alpha_unique` array
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_det_alpha_unique`
.. c:function :: get_index_in_psi_det_beta_unique:
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
integer function get_index_in_psi_det_beta_unique(key,Nint)
Returns the index of the determinant in the :c:data: `psi_det_beta_unique` array
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_det_beta_unique`
.. c:function :: get_index_in_psi_det_sorted_bit:
File : :file: `determinants/connected_to_ref.irp.f`
.. code :: fortran
integer function get_index_in_psi_det_sorted_bit(key,Nint)
Returns the index of the determinant in the `` psi_det_sorted_bit `` array
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_det_sorted_bit`
* :c:data: `n_det`
.. c:function :: get_mono_excitation:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine get_mono_excitation(det1,det2,exc,phase,Nint)
Returns the excitation operator between two singly excited determinants and the phase.
Called by:
.. hlist ::
:columns: 3
* :c:func: `diag_h_mat_elem_fock`
* :c:func: `get_excitation`
* :c:func: `i_h_j`
* :c:func: `i_h_j_one_e`
* :c:func: `i_h_j_s2`
* :c:func: `i_h_j_two_e`
* :c:func: `i_h_j_verbose`
.. c:function :: get_mono_excitation_from_fock:
File : :file: `determinants/single_excitations.irp.f`
.. code :: fortran
subroutine get_mono_excitation_from_fock(det_1,det_2,h,p,spin,phase,hij)
Needs:
.. hlist ::
:columns: 3
* :c:data: `ref_closed_shell_bitmask`
* :c:data: `big_array_coulomb_integrals`
* :c:data: `fock_operator_closed_shell_ref_bitmask`
* :c:data: `n_int`
Called by:
.. hlist ::
:columns: 3
* :c:func: `i_h_j`
* :c:func: `i_h_j_mono_spin`
* :c:func: `i_h_j_s2`
Calls:
.. hlist ::
:columns: 3
* :c:func: `bitstring_to_list_ab`
.. c:function :: get_mono_excitation_spin:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine get_mono_excitation_spin(det1,det2,exc,phase,Nint)
Returns the excitation operator between two singly excited determinants and the phase.
Called by:
.. hlist ::
:columns: 3
* :c:func: `get_excitation_spin`
* :c:func: `i_h_j_double_alpha_beta`
* :c:func: `i_h_j_mono_spin`
* :c:func: `i_h_j_mono_spin_one_e`
* :c:func: `i_wee_j_mono`
* :c:data: `one_e_dm_mo_alpha`
2019-01-25 14:54:22 +01:00
.. c:function :: get_occupation_from_dets:
File : :file: `determinants/density_matrix.irp.f`
.. code :: fortran
subroutine get_occupation_from_dets(istate,occupation)
Returns the average occupation of the MOs
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `n_int`
* :c:data: `n_det`
* :c:data: `mo_num`
Calls:
.. hlist ::
:columns: 3
* :c:func: `bitstring_to_list_ab`
2019-01-25 11:39:31 +01:00
.. c:function :: get_phase:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine get_phase(key1,key2,phase,Nint)
Returns the phase between key1 and key2.
Calls:
.. hlist ::
:columns: 3
* :c:func: `get_excitation`
.. c:function :: get_phasemask_bit:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine get_phasemask_bit(det1, pm, Nint)
.. c:function :: get_s2:
File : :file: `determinants/s2.irp.f`
.. code :: fortran
subroutine get_s2(key_i,key_j,Nint,s2)
Returns <S^2>
Called by:
.. hlist ::
:columns: 3
* :c:func: `get_uj_s2_ui`
* :c:func: `h_s2_u_0_nstates_openmp_work_1`
* :c:func: `h_s2_u_0_nstates_openmp_work_2`
* :c:func: `h_s2_u_0_nstates_openmp_work_3`
* :c:func: `h_s2_u_0_nstates_openmp_work_4`
* :c:func: `h_s2_u_0_nstates_openmp_work_n_int`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_1`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_2`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_3`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_4`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_n_int`
* :c:func: `i_s2_psi_minilist`
* :c:data: `s2_matrix_all_dets`
* :c:func: `s2_u_0_nstates`
Calls:
.. hlist ::
:columns: 3
* :c:func: `get_double_excitation`
* :c:func: `get_excitation_degree`
.. c:function :: get_uj_s2_ui:
File : :file: `determinants/s2.irp.f`
.. code :: fortran
subroutine get_uJ_s2_uI(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_keys,s2,nstates)
returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_int`
Calls:
.. hlist ::
:columns: 3
* :c:func: `filter_connected`
* :c:func: `get_s2`
.. c:function :: getmobiles:
File : :file: `determinants/filter_connected.irp.f`
.. code :: fortran
subroutine getMobiles(key,key_mask, mobiles,Nint)
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_num`
Called by:
.. hlist ::
:columns: 3
* :c:func: `perturb_buffer_dummy`
* :c:func: `perturb_buffer_epstein_nesbet`
* :c:func: `perturb_buffer_epstein_nesbet_2x2`
* :c:func: `perturb_buffer_epstein_nesbet_2x2_no_ci_diag`
* :c:func: `perturb_buffer_moller_plesset`
* :c:func: `perturb_buffer_qdpt`
Calls:
.. hlist ::
:columns: 3
* :c:func: `bitstring_to_list`
.. c:function :: i_h_j:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine i_H_j(key_i,key_j,Nint,hij)
Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants.
Needs:
.. hlist ::
:columns: 3
* :c:data: `big_array_coulomb_integrals`
* :c:data: `mo_two_e_integrals_in_map`
* :c:data: `big_array_coulomb_integrals`
* :c:data: `mo_integrals_map`
Called by:
.. hlist ::
:columns: 3
* :c:data: `coef_hf_selector`
* :c:func: `example_determinants`
* :c:func: `get_d0`
* :c:func: `get_d1`
* :c:data: `h_matrix_all_dets`
* :c:data: `h_matrix_cas`
* :c:func: `i_h_psi`
* :c:func: `i_h_psi_minilist`
* :c:func: `pt2_qdpt`
* :c:func: `routine_example_psi_det`
Calls:
.. hlist ::
:columns: 3
* :c:func: `bitstring_to_list_ab`
* :c:func: `get_double_excitation`
* :c:func: `get_excitation_degree`
* :c:func: `get_mono_excitation`
* :c:func: `get_mono_excitation_from_fock`
.. c:function :: i_h_j_double_alpha_beta:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij)
Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by
an opposite-spin double excitation.
Needs:
.. hlist ::
:columns: 3
* :c:data: `big_array_coulomb_integrals`
* :c:data: `mo_two_e_integrals_in_map`
* :c:data: `big_array_coulomb_integrals`
* :c:data: `mo_integrals_map`
Called by:
.. hlist ::
:columns: 3
* :c:func: `h_s2_u_0_nstates_openmp_work_1`
* :c:func: `h_s2_u_0_nstates_openmp_work_2`
* :c:func: `h_s2_u_0_nstates_openmp_work_3`
* :c:func: `h_s2_u_0_nstates_openmp_work_4`
* :c:func: `h_s2_u_0_nstates_openmp_work_n_int`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_1`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_2`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_3`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_4`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_n_int`
Calls:
.. hlist ::
:columns: 3
* :c:func: `get_mono_excitation_spin`
.. c:function :: i_h_j_double_spin:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine i_H_j_double_spin(key_i,key_j,Nint,hij)
Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by
a same-spin double excitation.
Needs:
.. hlist ::
:columns: 3
* :c:data: `big_array_coulomb_integrals`
* :c:data: `mo_two_e_integrals_in_map`
* :c:data: `mo_integrals_map`
Called by:
.. hlist ::
:columns: 3
* :c:func: `h_s2_u_0_nstates_openmp_work_1`
* :c:func: `h_s2_u_0_nstates_openmp_work_2`
* :c:func: `h_s2_u_0_nstates_openmp_work_3`
* :c:func: `h_s2_u_0_nstates_openmp_work_4`
* :c:func: `h_s2_u_0_nstates_openmp_work_n_int`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_1`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_2`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_3`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_4`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_n_int`
Calls:
.. hlist ::
:columns: 3
* :c:func: `get_double_excitation_spin`
.. c:function :: i_h_j_mono_spin:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine i_H_j_mono_spin(key_i,key_j,Nint,spin,hij)
Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by
a single excitation.
Needs:
.. hlist ::
:columns: 3
* :c:data: `big_array_coulomb_integrals`
* :c:data: `mo_two_e_integrals_in_map`
Called by:
.. hlist ::
:columns: 3
* :c:func: `h_s2_u_0_nstates_openmp_work_1`
* :c:func: `h_s2_u_0_nstates_openmp_work_2`
* :c:func: `h_s2_u_0_nstates_openmp_work_3`
* :c:func: `h_s2_u_0_nstates_openmp_work_4`
* :c:func: `h_s2_u_0_nstates_openmp_work_n_int`
Calls:
.. hlist ::
:columns: 3
* :c:func: `get_mono_excitation_from_fock`
* :c:func: `get_mono_excitation_spin`
.. c:function :: i_h_j_mono_spin_one_e:
File : :file: `determinants/slater_rules_wee_mono.irp.f`
.. code :: fortran
subroutine i_H_j_mono_spin_one_e(key_i,key_j,Nint,spin,hij)
Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by
a single excitation.
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_one_e_integrals`
Calls:
.. hlist ::
:columns: 3
* :c:func: `get_mono_excitation_spin`
.. c:function :: i_h_j_one_e:
File : :file: `determinants/slater_rules_wee_mono.irp.f`
.. code :: fortran
subroutine i_H_j_one_e(key_i,key_j,Nint,hij)
Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants.
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_one_e_integrals`
* :c:data: `n_int`
Calls:
.. hlist ::
:columns: 3
* :c:func: `get_excitation_degree`
* :c:func: `get_mono_excitation`
.. c:function :: i_h_j_s2:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2)
Returns $\langle i|H|j \rangle$ and $\langle i|S^2|j \rangle$
where $i$ and $j$ are determinants.
Needs:
.. hlist ::
:columns: 3
* :c:data: `big_array_coulomb_integrals`
* :c:data: `mo_two_e_integrals_in_map`
* :c:data: `big_array_coulomb_integrals`
* :c:data: `mo_integrals_map`
Calls:
.. hlist ::
:columns: 3
* :c:func: `bitstring_to_list_ab`
* :c:func: `get_double_excitation`
* :c:func: `get_excitation_degree`
* :c:func: `get_mono_excitation`
* :c:func: `get_mono_excitation_from_fock`
.. c:function :: i_h_j_two_e:
File : :file: `determinants/slater_rules_wee_mono.irp.f`
.. code :: fortran
subroutine i_H_j_two_e(key_i,key_j,Nint,hij)
Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants.
Needs:
.. hlist ::
:columns: 3
* :c:data: `ref_bitmask_energy`
* :c:data: `big_array_coulomb_integrals`
* :c:data: `mo_two_e_integrals_in_map`
* :c:data: `big_array_coulomb_integrals`
* :c:data: `mo_integrals_map`
Calls:
.. hlist ::
:columns: 3
* :c:func: `bitstring_to_list_ab`
* :c:func: `get_double_excitation`
* :c:func: `get_excitation_degree`
* :c:func: `get_mono_excitation`
* :c:func: `mono_excitation_wee`
.. c:function :: i_h_j_verbose:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase)
Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants.
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_beta_num`
* :c:data: `mo_one_e_integrals`
* :c:data: `mo_two_e_integrals_in_map`
* :c:data: `elec_alpha_num`
* :c:data: `mo_integrals_map`
Calls:
.. hlist ::
:columns: 3
* :c:func: `bitstring_to_list_ab`
* :c:func: `get_double_excitation`
* :c:func: `get_excitation_degree`
* :c:func: `get_mono_excitation`
.. c:function :: i_h_psi:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
Computes $\langle i|H|Psi \rangle = \sum_J c_J \langle i | H | J \rangle$.
Uses filter_connected_i_H_psi0 to get all the $|J \rangle$ to which $|i \rangle$
is connected.
The i_H_psi_minilist is much faster but requires to build the
minilists.
Called by:
.. hlist ::
:columns: 3
* :c:func: `pt2_epstein_nesbet_2x2`
* :c:func: `pt2_epstein_nesbet_2x2_no_ci_diag`
* :c:func: `remove_small_contributions`
Calls:
.. hlist ::
:columns: 3
* :c:func: `filter_connected_i_h_psi0`
* :c:func: `i_h_j`
.. c:function :: i_h_psi_minilist:
File : :file: `determinants/slater_rules.irp.f`
.. code :: fortran
subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
Computes $\langle i|H|\Psi \rangle = \sum_J c_J \langle i|H|J\rangle$.
Uses filter_connected_i_H_psi0 to get all the $|J \rangle$ to which $|i \rangle$
is connected. The $|J\rangle$ are searched in short pre-computed lists.
Called by:
.. hlist ::
:columns: 3
* :c:func: `pt2_dummy`
* :c:func: `pt2_epstein_nesbet`
* :c:func: `pt2_moller_plesset`
* :c:func: `pt2_qdpt`
Calls:
.. hlist ::
:columns: 3
* :c:func: `filter_connected_i_h_psi0`
* :c:func: `i_h_j`
.. c:function :: i_s2_psi_minilist:
File : :file: `determinants/s2.irp.f`
.. code :: fortran
subroutine i_S2_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_S2_psi_array)
Computes $\langle i|S^2|\Psi \rangle = \sum_J c_J \langle i|S^2|J \rangle$.
Uses filter_connected_i_H_psi0 to get all the $|J\rangle$ to which $|i\rangle$
is connected. The $|J\rangle$ are searched in short pre-computed lists.
Calls:
.. hlist ::
:columns: 3
* :c:func: `filter_connected_i_h_psi0`
* :c:func: `get_s2`
.. c:function :: i_wee_j_mono:
File : :file: `determinants/slater_rules_wee_mono.irp.f`
.. code :: fortran
subroutine i_Wee_j_mono(key_i,key_j,Nint,spin,hij)
Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by a
single excitation.
Needs:
.. hlist ::
:columns: 3
* :c:data: `big_array_coulomb_integrals`
* :c:data: `mo_two_e_integrals_in_map`
Called by:
.. hlist ::
:columns: 3
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_1`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_2`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_3`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_4`
* :c:func: `h_s2_u_0_two_e_nstates_openmp_work_n_int`
Calls:
.. hlist ::
:columns: 3
* :c:func: `get_mono_excitation_spin`
* :c:func: `mono_excitation_wee`
.. c:function :: is_connected_to:
File : :file: `determinants/connected_to_ref.irp.f`
.. code :: fortran
logical function is_connected_to(key,keys,Nint,Ndet)
Returns |true| if determinant `` key `` is connected to `` keys ``
.. c:function :: is_connected_to_by_mono:
File : :file: `determinants/connected_to_ref.irp.f`
.. code :: fortran
logical function is_connected_to_by_mono(key,keys,Nint,Ndet)
Returns |true| is `` key `` is connected to `` keys `` by a single excitation.
.. c:function :: is_in_wavefunction:
File : :file: `determinants/connected_to_ref.irp.f`
.. code :: fortran
logical function is_in_wavefunction(key,Nint)
|true| if the determinant `` det `` is in the wave function
.. c:function :: is_spin_flip_possible:
File : :file: `determinants/create_excitations.irp.f`
.. code :: fortran
logical function is_spin_flip_possible(key_in,i_flip,ispin)
returns |true| if the spin-flip of spin ispin in the orbital i_flip is possible
on key_in
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_int`
.. c:function :: make_s2_eigenfunction:
File : :file: `determinants/occ_pattern.irp.f`
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.. code :: fortran
subroutine make_s2_eigenfunction
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Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_coef`
* :c:data: `psi_occ_pattern`
* :c:data: `psi_occ_pattern`
* :c:data: `elec_alpha_num`
* :c:data: `n_det`
* :c:data: `n_int`
* :c:data: `psi_det`
Called by:
.. hlist ::
:columns: 3
* :c:func: `run_cipsi`
* :c:func: `run_stochastic_cipsi`
Calls:
.. hlist ::
:columns: 3
* :c:func: `copy_h_apply_buffer_to_wf`
* :c:func: `fill_h_apply_buffer_no_selection`
* :c:func: `occ_pattern_to_dets`
* :c:func: `occ_pattern_to_dets_size`
* :c:func: `write_int`
* :c:func: `write_time`
Touches:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `psi_occ_pattern`
* :c:data: `c0_weight`
* :c:data: `psi_coef`
* :c:data: `psi_det_sorted_bit`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
* :c:data: `psi_det_sorted_bit`
* :c:data: `psi_occ_pattern`
.. c:function :: mono_excitation_wee:
File : :file: `determinants/mono_excitations_bielec.irp.f`
.. code :: fortran
subroutine mono_excitation_wee(det_1,det_2,h,p,spin,phase,hij)
Needs:
.. hlist ::
:columns: 3
* :c:data: `ref_closed_shell_bitmask`
* :c:data: `fock_wee_closed_shell`
* :c:data: `big_array_coulomb_integrals`
* :c:data: `n_int`
Called by:
.. hlist ::
:columns: 3
* :c:func: `i_h_j_two_e`
* :c:func: `i_wee_j_mono`
Calls:
.. hlist ::
:columns: 3
* :c:func: `bitstring_to_list_ab`
.. c:function :: occ_pattern_of_det:
File : :file: `determinants/occ_pattern.irp.f`
.. code :: fortran
subroutine occ_pattern_of_det(d,o,Nint)
Transforms a determinant to an occupation pattern
occ(:,1) : Single occupations
occ(:,2) : Double occupations
.. c:function :: occ_pattern_search_key:
File : :file: `determinants/connected_to_ref.irp.f`
.. code :: fortran
integer*8 function occ_pattern_search_key(det,Nint)
Return an integer*8 corresponding to a determinant index for searching
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_alpha_num`
.. c:function :: occ_pattern_to_dets:
File : :file: `determinants/occ_pattern.irp.f`
.. code :: fortran
subroutine occ_pattern_to_dets(o,d,sze,n_alpha,Nint)
Generate all possible determinants for a give occ_pattern
Needs:
.. hlist ::
:columns: 3
* :c:data: `binom_int`
Called by:
.. hlist ::
:columns: 3
* :c:func: `make_s2_eigenfunction`
* :c:func: `make_selection_buffer_s2`
.. c:function :: occ_pattern_to_dets_size:
File : :file: `determinants/occ_pattern.irp.f`
.. code :: fortran
subroutine occ_pattern_to_dets_size(o,sze,n_alpha,Nint)
Number of possible determinants for a given occ_pattern
Needs:
.. hlist ::
:columns: 3
* :c:data: `binom_int`
Called by:
.. hlist ::
:columns: 3
* :c:func: `make_s2_eigenfunction`
* :c:func: `make_selection_buffer_s2`
.. c:function :: pull_pt2:
File : :file: `determinants/h_apply.irp.f`
.. code :: fortran
subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n,task_id)
Pull |PT2| calculation in the collector
.. c:function :: push_pt2:
File : :file: `determinants/h_apply.irp.f`
.. code :: fortran
subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id)
Push |PT2| calculation to the collector
.. c:function :: read_dets:
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
subroutine read_dets(det,Nint,Ndet)
Reads the determinants from the |EZFIO| file
Called by:
.. hlist ::
:columns: 3
* :c:data: `psi_det`
Calls:
.. hlist ::
:columns: 3
* :c:func: `ezfio_get_determinants_bit_kind`
* :c:func: `ezfio_get_determinants_n_int`
* :c:func: `ezfio_get_determinants_psi_det`
.. c:function :: remove_duplicates_in_psi_det:
File : :file: `determinants/h_apply.irp.f`
.. code :: fortran
subroutine remove_duplicates_in_psi_det(found_duplicates)
Removes duplicate determinants in the wave function.
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_coef`
* :c:data: `psi_det_sorted_bit`
* :c:data: `c0_weight`
* :c:data: `n_det`
* :c:data: `psi_det_sorted_bit`
* :c:data: `n_int`
* :c:data: `psi_det`
* :c:data: `psi_det_sorted`
Called by:
.. hlist ::
:columns: 3
* :c:func: `copy_h_apply_buffer_to_wf`
Touches:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `c0_weight`
* :c:data: `psi_coef`
* :c:data: `psi_det_sorted_bit`
* :c:data: `psi_det`
* :c:data: `psi_det_sorted_bit`
.. c:function :: resize_h_apply_buffer:
File : :file: `determinants/h_apply.irp.f`
.. code :: fortran
subroutine resize_H_apply_buffer(new_size,iproc)
Resizes the H_apply buffer of proc iproc. The buffer lock should
be set before calling this function.
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_states`
* :c:data: `h_apply_buffer_allocated`
* :c:data: `n_det`
* :c:data: `n_int`
Called by:
.. hlist ::
:columns: 3
* :c:func: `fill_h_apply_buffer_no_selection`
* :c:func: `fill_h_apply_buffer_selection`
.. c:function :: routine_example_psi_det:
File : :file: `determinants/example.irp.f`
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.. code :: fortran
subroutine routine_example_psi_det
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subroutine that illustrates the main features available in determinants using many determinants
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `n_states`
* :c:data: `n_det`
* :c:data: `n_int`
Called by:
.. hlist ::
:columns: 3
* :c:func: `example_determinants_psi_det`
Calls:
.. hlist ::
:columns: 3
* :c:func: `debug_det`
* :c:func: `get_excitation_degree_vector`
* :c:func: `i_h_j`
.. c:function :: s2_u_0:
File : :file: `determinants/s2.irp.f`
.. code :: fortran
subroutine S2_u_0(v_0,u_0,n,keys_tmp,Nint)
Computes v_0 = S^2|u_0>
n : number of determinants
Calls:
.. hlist ::
:columns: 3
* :c:func: `s2_u_0_nstates`
.. c:function :: s2_u_0_nstates:
File : :file: `determinants/s2.irp.f`
.. code :: fortran
subroutine S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
Computes v_0 = S^2|u_0>
n : number of determinants
Needs:
.. hlist ::
:columns: 3
* :c:data: `ref_bitmask_energy`
Called by:
.. hlist ::
:columns: 3
* :c:func: `s2_u_0`
* :c:func: `u_0_s2_u_0`
Calls:
.. hlist ::
:columns: 3
* :c:func: `get_s2`
* :c:func: `sort_dets_ab_v`
* :c:func: `sort_dets_ba_v`
.. c:function :: save_natural_mos:
File : :file: `determinants/density_matrix.irp.f`
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.. code :: fortran
subroutine save_natural_mos
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Save natural orbitals, obtained by diagonalization of the one-body density matrix in
the |MO| basis
Called by:
.. hlist ::
:columns: 3
* :c:func: `save_natorb`
Calls:
.. hlist ::
:columns: 3
* :c:func: `save_mos`
* :c:func: `set_natural_mos`
Touches:
.. hlist ::
:columns: 3
* :c:data: `mo_occ`
.. c:function :: save_ref_determinant:
File : :file: `determinants/determinants.irp.f`
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.. code :: fortran
subroutine save_ref_determinant
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Needs:
.. hlist ::
:columns: 3
* :c:data: `n_states`
* :c:data: `ref_bitmask`
Called by:
.. hlist ::
:columns: 3
* :c:func: `save_natorb`
Calls:
.. hlist ::
:columns: 3
* :c:func: `save_wavefunction_general`
.. c:function :: save_wavefunction:
File : :file: `determinants/determinants.irp.f`
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.. code :: fortran
subroutine save_wavefunction
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Save the wave function into the |EZFIO| file
Needs:
.. hlist ::
:columns: 3
* :c:data: `read_wf`
* :c:data: `n_states`
* :c:data: `psi_det_sorted`
* :c:data: `n_det`
* :c:data: `mpi_master`
Called by:
.. hlist ::
:columns: 3
* :c:func: `run_cipsi`
* :c:func: `run_stochastic_cipsi`
* :c:func: `zmq_selection`
Calls:
.. hlist ::
:columns: 3
* :c:func: `save_wavefunction_general`
.. c:function :: save_wavefunction_general:
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
Save the wave function into the |EZFIO| file
Needs:
.. hlist ::
:columns: 3
* :c:data: `mpi_master`
* :c:data: `n_int`
* :c:data: `mo_label`
Called by:
.. hlist ::
:columns: 3
* :c:func: `save_ref_determinant`
* :c:func: `save_wavefunction`
* :c:func: `save_wavefunction_truncated`
* :c:func: `save_wavefunction_unsorted`
Calls:
.. hlist ::
:columns: 3
* :c:func: `ezfio_set_determinants_bit_kind`
* :c:func: `ezfio_set_determinants_mo_label`
* :c:func: `ezfio_set_determinants_n_det`
* :c:func: `ezfio_set_determinants_n_int`
* :c:func: `ezfio_set_determinants_n_states`
* :c:func: `ezfio_set_determinants_psi_coef`
* :c:func: `ezfio_set_determinants_psi_det`
* :c:func: `normalize`
* :c:func: `write_int`
.. c:function :: save_wavefunction_specified:
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,index_det_save)
Save the wave function into the |EZFIO| file
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_int`
* :c:data: `mo_label`
Calls:
.. hlist ::
:columns: 3
* :c:func: `ezfio_set_determinants_bit_kind`
* :c:func: `ezfio_set_determinants_mo_label`
* :c:func: `ezfio_set_determinants_n_det`
* :c:func: `ezfio_set_determinants_n_int`
* :c:func: `ezfio_set_determinants_n_states`
* :c:func: `ezfio_set_determinants_psi_coef`
* :c:func: `ezfio_set_determinants_psi_det`
* :c:func: `write_int`
.. c:function :: save_wavefunction_truncated:
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
subroutine save_wavefunction_truncated(thr)
Save the wave function into the |EZFIO| file
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_states`
* :c:data: `psi_det_sorted`
* :c:data: `n_det`
* :c:data: `mpi_master`
Calls:
.. hlist ::
:columns: 3
* :c:func: `save_wavefunction_general`
.. c:function :: save_wavefunction_unsorted:
File : :file: `determinants/determinants.irp.f`
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.. code :: fortran
subroutine save_wavefunction_unsorted
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Save the wave function into the |EZFIO| file
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `n_states`
* :c:data: `n_det`
* :c:data: `mpi_master`
Calls:
.. hlist ::
:columns: 3
* :c:func: `save_wavefunction_general`
.. c:function :: set_natural_mos:
File : :file: `determinants/density_matrix.irp.f`
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.. code :: fortran
subroutine set_natural_mos
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Set natural orbitals, obtained by diagonalization of the one-body density matrix
in the |MO| basis
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_occ`
* :c:data: `one_e_dm_mo`
* :c:data: `mo_num`
Called by:
.. hlist ::
:columns: 3
* :c:func: `save_natural_mos`
Calls:
.. hlist ::
:columns: 3
* :c:func: `mo_as_svd_vectors_of_mo_matrix_eig`
Touches:
.. hlist ::
:columns: 3
* :c:data: `mo_occ`
.. c:function :: sort_dets_ab:
File : :file: `determinants/sort_dets_ab.irp.f`
.. code :: fortran
subroutine sort_dets_ab(key, idx, shortcut, N_key, Nint)
Deprecated routine
Calls:
.. hlist ::
:columns: 3
* :c:func: `tamiser`
.. c:function :: sort_dets_ab_v:
File : :file: `determinants/sort_dets_ab.irp.f`
.. code :: fortran
subroutine sort_dets_ab_v(key_in, key_out, idx, shortcut, version, N_key, Nint)
Deprecated routine
Called by:
.. hlist ::
:columns: 3
* :c:func: `s2_u_0_nstates`
* :c:func: `sort_dets_ba_v`
Calls:
.. hlist ::
:columns: 3
* :c:func: `tamiser`
.. c:function :: sort_dets_ba_v:
File : :file: `determinants/sort_dets_ab.irp.f`
.. code :: fortran
subroutine sort_dets_ba_v(key_in, key_out, idx, shortcut, version, N_key, Nint)
Deprecated routine
Called by:
.. hlist ::
:columns: 3
* :c:func: `s2_u_0_nstates`
Calls:
.. hlist ::
:columns: 3
* :c:func: `sort_dets_ab_v`
.. c:function :: sort_dets_by_det_search_key:
File : :file: `determinants/determinants.irp.f`
.. code :: fortran
subroutine sort_dets_by_det_search_key(Ndet, det_in, coef_in, sze, det_out, coef_out, N_st)
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
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_int`
Called by:
.. hlist ::
:columns: 3
* :c:data: `psi_cas_sorted_bit`
* :c:data: `psi_det_sorted_bit`
* :c:data: `psi_non_cas_sorted_bit`
Calls:
.. hlist ::
:columns: 3
* :c:func: `i8sort`
.. c:function :: spin_det_search_key:
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
integer*8 function spin_det_search_key(det,Nint)
Returns an integer(8) corresponding to a determinant index for searching
.. c:function :: tamiser:
File : :file: `determinants/sort_dets_ab.irp.f`
.. code :: fortran
subroutine tamiser(key, idx, no, n, Nint, N_key)
Called by:
.. hlist ::
:columns: 3
* :c:func: `sort_dets_ab`
* :c:func: `sort_dets_ab_v`
.. c:function :: u_0_s2_u_0:
File : :file: `determinants/s2.irp.f`
.. code :: fortran
subroutine u_0_S2_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
Computes e_0 = <u_0|S2|u_0>/<u_0|u_0>
n : number of determinants
Needs:
.. hlist ::
:columns: 3
* :c:data: `s_z`
Called by:
.. hlist ::
:columns: 3
* :c:data: `ci_electronic_energy`
* :c:data: `s2_values`
Calls:
.. hlist ::
:columns: 3
* :c:func: `s2_u_0_nstates`
.. c:function :: wf_of_psi_bilinear_matrix:
File : :file: `determinants/spindeterminants.irp.f`
.. code :: fortran
subroutine wf_of_psi_bilinear_matrix(truncate)
Generate a wave function containing all possible products
of $\alpha$ and $\beta$ determinants
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_coef`
* :c:data: `psi_det_beta_unique`
* :c:data: `psi_det_alpha_unique`
* :c:data: `n_states`
* :c:data: `n_det`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `n_int`
* :c:data: `psi_det`
* :c:data: `psi_det_sorted`
Touches:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `psi_coef`
* :c:data: `psi_det`
.. c:function :: write_spindeterminants:
File : :file: `determinants/spindeterminants.irp.f`
2019-01-25 14:54:22 +01:00
.. code :: fortran
subroutine write_spindeterminants
2019-01-25 11:39:31 +01:00
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_det_beta_unique`
* :c:data: `psi_det_alpha_unique`
* :c:data: `n_states`
* :c:data: `n_det`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `n_int`
Calls:
.. hlist ::
:columns: 3
* :c:func: `ezfio_set_spindeterminants_bit_kind`
* :c:func: `ezfio_set_spindeterminants_n_det`
* :c:func: `ezfio_set_spindeterminants_n_det_alpha`
* :c:func: `ezfio_set_spindeterminants_n_det_beta`
* :c:func: `ezfio_set_spindeterminants_n_int`
* :c:func: `ezfio_set_spindeterminants_n_states`
* :c:func: `ezfio_set_spindeterminants_psi_coef_matrix_columns`
* :c:func: `ezfio_set_spindeterminants_psi_coef_matrix_rows`
* :c:func: `ezfio_set_spindeterminants_psi_coef_matrix_values`
* :c:func: `ezfio_set_spindeterminants_psi_det_alpha`
* :c:func: `ezfio_set_spindeterminants_psi_det_beta`
.. c:function :: zmq_get_n_det:
File : :file: `determinants/zmq.irp.f_template_379`
.. code :: fortran
integer function zmq_get_N_det(zmq_to_qp_run_socket, worker_id)
Get N_det from the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `zmq_state`
* :c:data: `n_det`
* :c:data: `mpi_master`
.. c:function :: zmq_get_n_det_alpha_unique:
File : :file: `determinants/zmq.irp.f_template_379`
.. code :: fortran
integer function zmq_get_N_det_alpha_unique(zmq_to_qp_run_socket, worker_id)
Get N_det_alpha_unique from the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_det_alpha_unique`
* :c:data: `zmq_state`
* :c:data: `mpi_master`
.. c:function :: zmq_get_n_det_beta_unique:
File : :file: `determinants/zmq.irp.f_template_379`
.. code :: fortran
integer function zmq_get_N_det_beta_unique(zmq_to_qp_run_socket, worker_id)
Get N_det_beta_unique from the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_det_beta_unique`
* :c:data: `zmq_state`
* :c:data: `mpi_master`
.. c:function :: zmq_get_n_states:
File : :file: `determinants/zmq.irp.f_template_379`
.. code :: fortran
integer function zmq_get_N_states(zmq_to_qp_run_socket, worker_id)
Get N_states from the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_states`
* :c:data: `zmq_state`
* :c:data: `mpi_master`
.. c:function :: zmq_get_psi:
File : :file: `determinants/zmq.irp.f`
.. code :: fortran
integer function zmq_get_psi(zmq_to_qp_run_socket, worker_id)
Get the wave function from the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `n_states`
* :c:data: `n_det`
* :c:data: `psi_det_size`
Touches:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `n_states`
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `psi_det_size`
.. c:function :: zmq_get_psi_bilinear:
File : :file: `determinants/zmq.irp.f`
.. code :: fortran
integer function zmq_get_psi_bilinear(zmq_to_qp_run_socket, worker_id)
Get the wave function from the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_coef`
* :c:data: `psi_det_beta_unique`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `psi_det_alpha_unique`
* :c:data: `n_states`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `n_det`
* :c:data: `psi_det_alpha_unique`
* :c:data: `psi_det_beta_unique`
* :c:data: `psi_det_size`
* :c:data: `psi_det`
* :c:data: `psi_bilinear_matrix_values`
Touches:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `psi_det_alpha_unique`
* :c:data: `psi_det_beta_unique`
* :c:data: `n_states`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `psi_det_alpha_unique`
* :c:data: `psi_det_beta_unique`
* :c:data: `psi_det_size`
.. c:function :: zmq_get_psi_bilinear_matrix_columns:
File : :file: `determinants/zmq.irp.f_template_500`
.. code :: fortran
integer*8 function zmq_get_psi_bilinear_matrix_columns(zmq_to_qp_run_socket,worker_id)
Get psi_bilinear_matrix_columns on the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_bilinear_matrix_values`
.. c:function :: zmq_get_psi_bilinear_matrix_order:
File : :file: `determinants/zmq.irp.f_template_500`
.. code :: fortran
integer*8 function zmq_get_psi_bilinear_matrix_order(zmq_to_qp_run_socket,worker_id)
Get psi_bilinear_matrix_order on the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_bilinear_matrix_values`
.. c:function :: zmq_get_psi_bilinear_matrix_rows:
File : :file: `determinants/zmq.irp.f_template_500`
.. code :: fortran
integer*8 function zmq_get_psi_bilinear_matrix_rows(zmq_to_qp_run_socket,worker_id)
Get psi_bilinear_matrix_rows on the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_bilinear_matrix_values`
.. c:function :: zmq_get_psi_bilinear_matrix_values:
File : :file: `determinants/zmq.irp.f_template_564`
.. code :: fortran
integer*8 function zmq_get_psi_bilinear_matrix_values(zmq_to_qp_run_socket,worker_id)
get psi_bilinear_matrix_values on the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_bilinear_matrix_values`
.. c:function :: zmq_get_psi_coef:
File : :file: `determinants/zmq.irp.f_template_564`
.. code :: fortran
integer*8 function zmq_get_psi_coef(zmq_to_qp_run_socket,worker_id)
get psi_coef on the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_coef`
.. c:function :: zmq_get_psi_det:
File : :file: `determinants/zmq.irp.f_template_440`
.. code :: fortran
integer*8 function zmq_get_psi_det(zmq_to_qp_run_socket,worker_id)
Get psi_det on the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_det`
.. c:function :: zmq_get_psi_det_alpha_unique:
File : :file: `determinants/zmq.irp.f_template_440`
.. code :: fortran
integer*8 function zmq_get_psi_det_alpha_unique(zmq_to_qp_run_socket,worker_id)
Get psi_det_alpha_unique on the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_det_alpha_unique`
.. c:function :: zmq_get_psi_det_beta_unique:
File : :file: `determinants/zmq.irp.f_template_440`
.. code :: fortran
integer*8 function zmq_get_psi_det_beta_unique(zmq_to_qp_run_socket,worker_id)
Get psi_det_beta_unique on the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_det_beta_unique`
.. c:function :: zmq_get_psi_det_size:
File : :file: `determinants/zmq.irp.f_template_379`
.. code :: fortran
integer function zmq_get_psi_det_size(zmq_to_qp_run_socket, worker_id)
Get psi_det_size from the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `zmq_state`
* :c:data: `psi_det_size`
* :c:data: `mpi_master`
.. c:function :: zmq_get_psi_notouch:
File : :file: `determinants/zmq.irp.f`
.. code :: fortran
integer function zmq_get_psi_notouch(zmq_to_qp_run_socket, worker_id)
Get the wave function from the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_coef`
* :c:data: `psi_det`
* :c:data: `n_states`
* :c:data: `n_int`
* :c:data: `psi_det_size`
.. c:function :: zmq_put_n_det:
File : :file: `determinants/zmq.irp.f_template_379`
.. code :: fortran
integer function zmq_put_N_det(zmq_to_qp_run_socket,worker_id)
Put N_det on the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `zmq_state`
* :c:data: `n_det`
.. c:function :: zmq_put_n_det_alpha_unique:
File : :file: `determinants/zmq.irp.f_template_379`
.. code :: fortran
integer function zmq_put_N_det_alpha_unique(zmq_to_qp_run_socket,worker_id)
Put N_det_alpha_unique on the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_det_alpha_unique`
* :c:data: `zmq_state`
.. c:function :: zmq_put_n_det_beta_unique:
File : :file: `determinants/zmq.irp.f_template_379`
.. code :: fortran
integer function zmq_put_N_det_beta_unique(zmq_to_qp_run_socket,worker_id)
Put N_det_beta_unique on the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_det_beta_unique`
* :c:data: `zmq_state`
.. c:function :: zmq_put_n_states:
File : :file: `determinants/zmq.irp.f_template_379`
.. code :: fortran
integer function zmq_put_N_states(zmq_to_qp_run_socket,worker_id)
Put N_states on the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `n_states`
* :c:data: `zmq_state`
.. c:function :: zmq_put_psi:
File : :file: `determinants/zmq.irp.f`
.. code :: fortran
integer function zmq_put_psi(zmq_to_qp_run_socket,worker_id)
Put the wave function on the qp_run scheduler
.. c:function :: zmq_put_psi_bilinear:
File : :file: `determinants/zmq.irp.f`
.. code :: fortran
integer function zmq_put_psi_bilinear(zmq_to_qp_run_socket,worker_id)
Put the wave function on the qp_run scheduler
.. c:function :: zmq_put_psi_bilinear_matrix_columns:
File : :file: `determinants/zmq.irp.f_template_500`
.. code :: fortran
integer*8 function zmq_put_psi_bilinear_matrix_columns(zmq_to_qp_run_socket,worker_id)
Put psi_bilinear_matrix_columns on the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_bilinear_matrix_values`
.. c:function :: zmq_put_psi_bilinear_matrix_order:
File : :file: `determinants/zmq.irp.f_template_500`
.. code :: fortran
integer*8 function zmq_put_psi_bilinear_matrix_order(zmq_to_qp_run_socket,worker_id)
Put psi_bilinear_matrix_order on the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_bilinear_matrix_values`
.. c:function :: zmq_put_psi_bilinear_matrix_rows:
File : :file: `determinants/zmq.irp.f_template_500`
.. code :: fortran
integer*8 function zmq_put_psi_bilinear_matrix_rows(zmq_to_qp_run_socket,worker_id)
Put psi_bilinear_matrix_rows on the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_bilinear_matrix_values`
.. c:function :: zmq_put_psi_bilinear_matrix_values:
File : :file: `determinants/zmq.irp.f_template_564`
.. code :: fortran
integer*8 function zmq_put_psi_bilinear_matrix_values(zmq_to_qp_run_socket,worker_id)
Put psi_bilinear_matrix_values on the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_bilinear_matrix_values`
.. c:function :: zmq_put_psi_coef:
File : :file: `determinants/zmq.irp.f_template_564`
.. code :: fortran
integer*8 function zmq_put_psi_coef(zmq_to_qp_run_socket,worker_id)
Put psi_coef on the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_coef`
.. c:function :: zmq_put_psi_det:
File : :file: `determinants/zmq.irp.f_template_440`
.. code :: fortran
integer*8 function zmq_put_psi_det(zmq_to_qp_run_socket,worker_id)
Put psi_det on the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_det`
.. c:function :: zmq_put_psi_det_alpha_unique:
File : :file: `determinants/zmq.irp.f_template_440`
.. code :: fortran
integer*8 function zmq_put_psi_det_alpha_unique(zmq_to_qp_run_socket,worker_id)
Put psi_det_alpha_unique on the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_det_alpha_unique`
.. c:function :: zmq_put_psi_det_beta_unique:
File : :file: `determinants/zmq.irp.f_template_440`
.. code :: fortran
integer*8 function zmq_put_psi_det_beta_unique(zmq_to_qp_run_socket,worker_id)
Put psi_det_beta_unique on the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `psi_det_beta_unique`
.. c:function :: zmq_put_psi_det_size:
File : :file: `determinants/zmq.irp.f_template_379`
.. code :: fortran
integer function zmq_put_psi_det_size(zmq_to_qp_run_socket,worker_id)
Put psi_det_size on the qp_run scheduler
Needs:
.. hlist ::
:columns: 3
* :c:data: `zmq_state`
* :c:data: `psi_det_size`
