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quantum_package/docs/source/modules/determinants.rst
Anthony Scemama 0ba3fdd7a2 Documentation
2018-12-25 18:59:11 +01:00

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.. _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.
EZFIO parameters
----------------
.. option:: n_det_max
Maximum number of determinants in the wave function
Default: 1000000
.. 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
0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))
Default: 0
.. option:: threshold_generators
Thresholds on generators (fraction of the square of the norm)
Default: 0.99
.. option:: n_int
Number of integers required to represent bitstrings (set in module :ref:`bitmask`)
.. option:: bit_kind
(set in module :ref:`bitmask`)
.. option:: mo_label
Label of the |MOs| on which the determinants are expressed
.. option:: n_det
Number of determinants in the current wave function
.. option:: psi_coef
Coefficients of the wave function
.. option:: psi_det
Determinants of the variational space
.. option:: expected_s2
Expected value of |S^2|
.. option:: target_energy
Energy that should be obtained when truncating the wave function (optional)
Default: 0.
.. option:: state_average_weight
Weight of the states in state-average calculations.
Providers
---------
.. c:var:: abs_psi_coef_max
.. code:: text
double precision, allocatable :: psi_coef_max (N_states)
double precision, allocatable :: psi_coef_min (N_states)
double precision, allocatable :: abs_psi_coef_max (N_states)
double precision, allocatable :: abs_psi_coef_min (N_states)
File: :file:`determinants.irp.f`
Max and min values of the coefficients
.. c:var:: abs_psi_coef_min
.. code:: text
double precision, allocatable :: psi_coef_max (N_states)
double precision, allocatable :: psi_coef_min (N_states)
double precision, allocatable :: abs_psi_coef_max (N_states)
double precision, allocatable :: abs_psi_coef_min (N_states)
File: :file:`determinants.irp.f`
Max and min values of the coefficients
.. c:var:: barycentric_electronic_energy
.. code:: text
double precision, allocatable :: barycentric_electronic_energy (N_states)
File: :file:`energy.irp.f`
TODO : ASCII Elephant
.. c:var:: bi_elec_ref_bitmask_energy
.. code:: text
double precision :: ref_bitmask_energy
double precision :: mono_elec_ref_bitmask_energy
double precision :: kinetic_ref_bitmask_energy
double precision :: nucl_elec_ref_bitmask_energy
double precision :: bi_elec_ref_bitmask_energy
File: :file:`ref_bitmask.irp.f`
Energy of the reference bitmask used in Slater rules
.. c:var:: c0_weight
.. code:: text
double precision, allocatable :: c0_weight (N_states)
File: :file:`density_matrix.irp.f`
Weight of the states in the selection : 1/c_0^2
.. c:var:: det_alpha_norm
.. code:: text
double precision, allocatable :: det_alpha_norm (N_det_alpha_unique)
double precision, allocatable :: det_beta_norm (N_det_beta_unique)
File: :file:`spindeterminants.irp.f`
Norm of the alpha and beta spin determinants in the wave function:
||Da||_i \sum_j C_{ij}**2
.. c:var:: det_beta_norm
.. code:: text
double precision, allocatable :: det_alpha_norm (N_det_alpha_unique)
double precision, allocatable :: det_beta_norm (N_det_beta_unique)
File: :file:`spindeterminants.irp.f`
Norm of the alpha and beta spin determinants in the wave function:
||Da||_i \sum_j C_{ij}**2
.. c:var:: det_to_occ_pattern
.. code:: text
integer, allocatable :: det_to_occ_pattern (N_det)
File: :file:`occ_pattern.irp.f`
Returns the index of the occupation pattern for each determinant
.. c:var:: diag_algorithm
.. code:: text
character*(64) :: diag_algorithm
File: :file:`determinants.irp.f`
Diagonalization algorithm (Davidson or Lapack)
.. c:var:: diagonal_h_matrix_on_psi_det
.. code:: text
double precision, allocatable :: diagonal_h_matrix_on_psi_det (N_det)
File: :file:`energy.irp.f`
Diagonal of the Hamiltonian ordered as psi_det
.. c:var:: double_exc_bitmask
.. code:: text
integer(bit_kind), allocatable :: double_exc_bitmask (N_int,4,N_double_exc_bitmasks)
File: :file:`determinants_bitmasks.irp.f`
double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1 double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1 double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2 double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2 for a given couple of hole/particle excitations i.
.. c:var:: expected_s2
.. code:: text
double precision :: expected_s2
File: :file:`s2.irp.f`
Expected value of S2 : S*(S+1)
.. c:var:: fock_operator_closed_shell_ref_bitmask
.. code:: text
double precision, allocatable :: fock_operator_closed_shell_ref_bitmask (mo_tot_num,mo_tot_num)
File: :file:`mono_excitations.irp.f`
.. c:var:: fock_wee_closed_shell
.. code:: text
double precision, allocatable :: fock_wee_closed_shell (mo_tot_num,mo_tot_num)
File: :file:`mono_excitations_bielec.irp.f`
.. c:var:: h_apply_buffer_allocated
.. code:: text
logical :: h_apply_buffer_allocated
integer(omp_lock_kind), allocatable :: h_apply_buffer_lock (64,0:nproc-1)
File: :file:`h_apply.irp.f`
Buffer of determinants/coefficients/perturbative energy for H_apply. Uninitialized. Filled by H_apply subroutines.
.. c:var:: h_apply_buffer_lock
.. code:: text
logical :: h_apply_buffer_allocated
integer(omp_lock_kind), allocatable :: h_apply_buffer_lock (64,0:nproc-1)
File: :file:`h_apply.irp.f`
Buffer of determinants/coefficients/perturbative energy for H_apply. Uninitialized. Filled by H_apply subroutines.
.. c:var:: h_matrix_all_dets
.. code:: text
double precision, allocatable :: h_matrix_all_dets (N_det,N_det)
File: :file:`utils.irp.f`
H matrix on the basis of the slater determinants defined by psi_det
.. c:var:: h_matrix_cas
.. code:: text
double precision, allocatable :: h_matrix_cas (N_det_cas,N_det_cas)
File: :file:`psi_cas.irp.f`
.. c:var:: idx_cas
.. code:: text
integer(bit_kind), allocatable :: psi_cas (N_int,2,psi_det_size)
double precision, allocatable :: psi_cas_coef (psi_det_size,n_states)
integer, allocatable :: idx_cas (psi_det_size)
integer :: n_det_cas
File: :file:`psi_cas.irp.f`
CAS wave function, defined from the application of the CAS bitmask on the determinants. idx_cas gives the indice of the CAS determinant in psi_det.
.. c:var:: idx_non_cas
.. code:: text
integer(bit_kind), allocatable :: psi_non_cas (N_int,2,psi_det_size)
double precision, allocatable :: psi_non_cas_coef (psi_det_size,n_states)
integer, allocatable :: idx_non_cas (psi_det_size)
integer :: n_det_non_cas
File: :file:`psi_cas.irp.f`
Set of determinants which are not part of the CAS, defined from the application of the CAS bitmask on the determinants. idx_non_cas gives the indice of the determinant in psi_det.
.. c:var:: kinetic_ref_bitmask_energy
.. code:: text
double precision :: ref_bitmask_energy
double precision :: mono_elec_ref_bitmask_energy
double precision :: kinetic_ref_bitmask_energy
double precision :: nucl_elec_ref_bitmask_energy
double precision :: bi_elec_ref_bitmask_energy
File: :file:`ref_bitmask.irp.f`
Energy of the reference bitmask used in Slater rules
.. c:var:: l3_weight
.. code:: text
double precision, allocatable :: l3_weight (N_states)
File: :file:`density_matrix.irp.f`
Weight of the states in the selection : 1/(sum_i |c_i|^3)
.. c:var:: max_degree_exc
.. code:: text
integer :: max_degree_exc
File: :file:`determinants.irp.f`
Maximum degree of excitation in the wf
.. c:var:: mo_energy_expval
.. code:: text
double precision, allocatable :: mo_energy_expval (N_states,mo_tot_num,2,2)
File: :file:`mo_energy_expval.irp.f`
Third index is spin. Fourth index is 1:creation, 2:annihilation
.. c:var:: mono_elec_ref_bitmask_energy
.. code:: text
double precision :: ref_bitmask_energy
double precision :: mono_elec_ref_bitmask_energy
double precision :: kinetic_ref_bitmask_energy
double precision :: nucl_elec_ref_bitmask_energy
double precision :: bi_elec_ref_bitmask_energy
File: :file:`ref_bitmask.irp.f`
Energy of the reference bitmask used in Slater rules
.. c:var:: n_det
.. code:: text
integer :: n_det
File: :file:`determinants.irp.f`
Number of determinants in the wave function
.. c:var:: n_det_alpha_unique
.. code:: text
integer(bit_kind), allocatable :: psi_det_alpha_unique (N_int,psi_det_size)
integer :: n_det_alpha_unique
File: :file:`spindeterminants.irp.f_template_141`
Unique alpha determinants
.. c:var:: n_det_beta_unique
.. code:: text
integer(bit_kind), allocatable :: psi_det_beta_unique (N_int,psi_det_size)
integer :: n_det_beta_unique
File: :file:`spindeterminants.irp.f_template_141`
Unique beta determinants
.. c:var:: n_det_cas
.. code:: text
integer(bit_kind), allocatable :: psi_cas (N_int,2,psi_det_size)
double precision, allocatable :: psi_cas_coef (psi_det_size,n_states)
integer, allocatable :: idx_cas (psi_det_size)
integer :: n_det_cas
File: :file:`psi_cas.irp.f`
CAS wave function, defined from the application of the CAS bitmask on the determinants. idx_cas gives the indice of the CAS determinant in psi_det.
.. c:var:: n_det_non_cas
.. code:: text
integer(bit_kind), allocatable :: psi_non_cas (N_int,2,psi_det_size)
double precision, allocatable :: psi_non_cas_coef (psi_det_size,n_states)
integer, allocatable :: idx_non_cas (psi_det_size)
integer :: n_det_non_cas
File: :file:`psi_cas.irp.f`
Set of determinants which are not part of the CAS, defined from the application of the CAS bitmask on the determinants. idx_non_cas gives the indice of the determinant in psi_det.
.. c:var:: n_double_exc_bitmasks
.. code:: text
integer :: n_double_exc_bitmasks
File: :file:`determinants_bitmasks.irp.f`
Number of double excitation bitmasks
.. c:var:: n_occ_pattern
.. code:: text
integer(bit_kind), allocatable :: psi_occ_pattern (N_int,2,psi_det_size)
integer :: n_occ_pattern
File: :file:`occ_pattern.irp.f`
array of the occ_pattern present in the wf psi_occ_pattern(:,1,j) = jth occ_pattern of the wave function : represent all the single occupations psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupations The occ patterns are sorted by occ_pattern_search_key
.. c:var:: n_single_exc_bitmasks
.. code:: text
integer :: n_single_exc_bitmasks
File: :file:`determinants_bitmasks.irp.f`
Number of single excitation bitmasks
.. c:var:: nucl_elec_ref_bitmask_energy
.. code:: text
double precision :: ref_bitmask_energy
double precision :: mono_elec_ref_bitmask_energy
double precision :: kinetic_ref_bitmask_energy
double precision :: nucl_elec_ref_bitmask_energy
double precision :: bi_elec_ref_bitmask_energy
File: :file:`ref_bitmask.irp.f`
Energy of the reference bitmask used in Slater rules
.. c:var:: one_body_dm_ao_alpha
.. code:: text
double precision, allocatable :: one_body_dm_ao_alpha (ao_num,ao_num)
double precision, allocatable :: one_body_dm_ao_beta (ao_num,ao_num)
File: :file:`density_matrix.irp.f`
one body density matrix on the AO basis : rho_AO(alpha) , rho_AO(beta)
.. c:var:: one_body_dm_ao_beta
.. code:: text
double precision, allocatable :: one_body_dm_ao_alpha (ao_num,ao_num)
double precision, allocatable :: one_body_dm_ao_beta (ao_num,ao_num)
File: :file:`density_matrix.irp.f`
one body density matrix on the AO basis : rho_AO(alpha) , rho_AO(beta)
.. c:var:: one_body_dm_dagger_mo_spin_index
.. code:: text
double precision, allocatable :: one_body_dm_dagger_mo_spin_index (mo_tot_num,mo_tot_num,N_states,2)
File: :file:`density_matrix.irp.f`
.. c:var:: one_body_dm_mo
.. code:: text
double precision, allocatable :: one_body_dm_mo (mo_tot_num,mo_tot_num)
File: :file:`density_matrix.irp.f`
One-body density matrix
.. c:var:: one_body_dm_mo_alpha
.. code:: text
double precision, allocatable :: one_body_dm_mo_alpha (mo_tot_num,mo_tot_num,N_states)
double precision, allocatable :: one_body_dm_mo_beta (mo_tot_num,mo_tot_num,N_states)
File: :file:`density_matrix.irp.f`
Alpha and beta one-body density matrix for each state
.. c:var:: one_body_dm_mo_alpha_average
.. code:: text
double precision, allocatable :: one_body_dm_mo_alpha_average (mo_tot_num,mo_tot_num)
double precision, allocatable :: one_body_dm_mo_beta_average (mo_tot_num,mo_tot_num)
File: :file:`density_matrix.irp.f`
Alpha and beta one-body density matrix for each state
.. c:var:: one_body_dm_mo_beta
.. code:: text
double precision, allocatable :: one_body_dm_mo_alpha (mo_tot_num,mo_tot_num,N_states)
double precision, allocatable :: one_body_dm_mo_beta (mo_tot_num,mo_tot_num,N_states)
File: :file:`density_matrix.irp.f`
Alpha and beta one-body density matrix for each state
.. c:var:: one_body_dm_mo_beta_average
.. code:: text
double precision, allocatable :: one_body_dm_mo_alpha_average (mo_tot_num,mo_tot_num)
double precision, allocatable :: one_body_dm_mo_beta_average (mo_tot_num,mo_tot_num)
File: :file:`density_matrix.irp.f`
Alpha and beta one-body density matrix for each state
.. c:var:: one_body_dm_mo_diff
.. code:: text
double precision, allocatable :: one_body_dm_mo_diff (mo_tot_num,mo_tot_num,2:N_states)
File: :file:`density_matrix.irp.f`
Difference of the one-body density matrix with respect to the ground state
.. c:var:: one_body_dm_mo_spin_index
.. code:: text
double precision, allocatable :: one_body_dm_mo_spin_index (mo_tot_num,mo_tot_num,N_states,2)
File: :file:`density_matrix.irp.f`
.. c:var:: one_body_single_double_dm_mo_alpha
.. code:: text
double precision, allocatable :: one_body_single_double_dm_mo_alpha (mo_tot_num,mo_tot_num)
double precision, allocatable :: one_body_single_double_dm_mo_beta (mo_tot_num,mo_tot_num)
File: :file:`density_matrix.irp.f`
Alpha and beta one-body density matrix for each state
.. c:var:: one_body_single_double_dm_mo_beta
.. code:: text
double precision, allocatable :: one_body_single_double_dm_mo_alpha (mo_tot_num,mo_tot_num)
double precision, allocatable :: one_body_single_double_dm_mo_beta (mo_tot_num,mo_tot_num)
File: :file:`density_matrix.irp.f`
Alpha and beta one-body density matrix for each state
.. c:var:: one_body_spin_density_ao
.. code:: text
double precision, allocatable :: one_body_spin_density_ao (ao_num,ao_num)
File: :file:`density_matrix.irp.f`
one body spin density matrix on the AO basis : rho_AO(alpha) - rho_AO(beta)
.. c:var:: one_body_spin_density_mo
.. code:: text
double precision, allocatable :: one_body_spin_density_mo (mo_tot_num,mo_tot_num)
File: :file:`density_matrix.irp.f`
rho(alpha) - rho(beta)
.. c:var:: psi_average_norm_contrib
.. code:: text
double precision, allocatable :: psi_average_norm_contrib (psi_det_size)
File: :file:`determinants.irp.f`
Contribution of determinants to the state-averaged density
.. c:var:: psi_average_norm_contrib_sorted
.. code:: text
integer(bit_kind), allocatable :: psi_det_sorted (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted (psi_det_size,N_states)
double precision, allocatable :: psi_average_norm_contrib_sorted (psi_det_size)
integer, allocatable :: psi_det_sorted_order (psi_det_size)
File: :file:`determinants.irp.f`
Wave function sorted by determinants contribution to the norm (state-averaged)
psi_det_sorted_order(i) -> k : index in psi_det
.. c:var:: psi_bilinear_matrix
.. code:: text
double precision, allocatable :: psi_bilinear_matrix (N_det_alpha_unique,N_det_beta_unique,N_states)
File: :file:`spindeterminants.irp.f`
Coefficient matrix if the wave function is expressed in a bilinear form : D_a^t C D_b
.. c:var:: psi_bilinear_matrix_columns
.. code:: text
double precision, allocatable :: psi_bilinear_matrix_values (N_det,N_states)
integer, allocatable :: psi_bilinear_matrix_rows (N_det)
integer, allocatable :: psi_bilinear_matrix_columns (N_det)
integer, allocatable :: psi_bilinear_matrix_order (N_det)
File: :file:`spindeterminants.irp.f`
Sparse coefficient matrix if the wave function is expressed in a bilinear form : D_a^t C D_b
Rows are alpha determinants and columns are beta.
Order refers to psi_det
.. c:var:: psi_bilinear_matrix_columns_loc
.. code:: text
integer, allocatable :: psi_bilinear_matrix_columns_loc (N_det_beta_unique+1)
File: :file:`spindeterminants.irp.f`
Sparse coefficient matrix if the wave function is expressed in a bilinear form : D_a^t C D_b
Rows are alpha determinants and columns are beta.
Order refers to psi_det
.. c:var:: psi_bilinear_matrix_order
.. code:: text
double precision, allocatable :: psi_bilinear_matrix_values (N_det,N_states)
integer, allocatable :: psi_bilinear_matrix_rows (N_det)
integer, allocatable :: psi_bilinear_matrix_columns (N_det)
integer, allocatable :: psi_bilinear_matrix_order (N_det)
File: :file:`spindeterminants.irp.f`
Sparse coefficient matrix if the wave function is expressed in a bilinear form : D_a^t C D_b
Rows are alpha determinants and columns are beta.
Order refers to psi_det
.. c:var:: psi_bilinear_matrix_order_reverse
.. code:: text
integer, allocatable :: psi_bilinear_matrix_order_reverse (N_det)
File: :file:`spindeterminants.irp.f`
Order which allows to go from psi_bilinear_matrix to psi_det
.. c:var:: psi_bilinear_matrix_order_transp_reverse
.. code:: text
integer, allocatable :: psi_bilinear_matrix_order_transp_reverse (N_det)
File: :file:`spindeterminants.irp.f`
Order which allows to go from psi_bilinear_matrix_order_transp to psi_bilinear_matrix
.. c:var:: psi_bilinear_matrix_rows
.. code:: text
double precision, allocatable :: psi_bilinear_matrix_values (N_det,N_states)
integer, allocatable :: psi_bilinear_matrix_rows (N_det)
integer, allocatable :: psi_bilinear_matrix_columns (N_det)
integer, allocatable :: psi_bilinear_matrix_order (N_det)
File: :file:`spindeterminants.irp.f`
Sparse coefficient matrix if the wave function is expressed in a bilinear form : D_a^t C D_b
Rows are alpha determinants and columns are beta.
Order refers to psi_det
.. c:var:: psi_bilinear_matrix_transp_columns
.. code:: text
double precision, allocatable :: psi_bilinear_matrix_transp_values (N_det,N_states)
integer, allocatable :: psi_bilinear_matrix_transp_rows (N_det)
integer, allocatable :: psi_bilinear_matrix_transp_columns (N_det)
integer, allocatable :: psi_bilinear_matrix_transp_order (N_det)
File: :file:`spindeterminants.irp.f`
Transpose of psi_bilinear_matrix D_b^t C^t D_a
Rows are Alpha determinants and columns are beta, but the matrix is stored in row major format
.. c:var:: psi_bilinear_matrix_transp_order
.. code:: text
double precision, allocatable :: psi_bilinear_matrix_transp_values (N_det,N_states)
integer, allocatable :: psi_bilinear_matrix_transp_rows (N_det)
integer, allocatable :: psi_bilinear_matrix_transp_columns (N_det)
integer, allocatable :: psi_bilinear_matrix_transp_order (N_det)
File: :file:`spindeterminants.irp.f`
Transpose of psi_bilinear_matrix D_b^t C^t D_a
Rows are Alpha determinants and columns are beta, but the matrix is stored in row major format
.. c:var:: psi_bilinear_matrix_transp_rows
.. code:: text
double precision, allocatable :: psi_bilinear_matrix_transp_values (N_det,N_states)
integer, allocatable :: psi_bilinear_matrix_transp_rows (N_det)
integer, allocatable :: psi_bilinear_matrix_transp_columns (N_det)
integer, allocatable :: psi_bilinear_matrix_transp_order (N_det)
File: :file:`spindeterminants.irp.f`
Transpose of psi_bilinear_matrix D_b^t C^t D_a
Rows are Alpha determinants and columns are beta, but the matrix is stored in row major format
.. c:var:: psi_bilinear_matrix_transp_rows_loc
.. code:: text
integer, allocatable :: psi_bilinear_matrix_transp_rows_loc (N_det_alpha_unique+1)
File: :file:`spindeterminants.irp.f`
Location of the columns in the psi_bilinear_matrix
.. c:var:: psi_bilinear_matrix_transp_values
.. code:: text
double precision, allocatable :: psi_bilinear_matrix_transp_values (N_det,N_states)
integer, allocatable :: psi_bilinear_matrix_transp_rows (N_det)
integer, allocatable :: psi_bilinear_matrix_transp_columns (N_det)
integer, allocatable :: psi_bilinear_matrix_transp_order (N_det)
File: :file:`spindeterminants.irp.f`
Transpose of psi_bilinear_matrix D_b^t C^t D_a
Rows are Alpha determinants and columns are beta, but the matrix is stored in row major format
.. c:var:: psi_bilinear_matrix_values
.. code:: text
double precision, allocatable :: psi_bilinear_matrix_values (N_det,N_states)
integer, allocatable :: psi_bilinear_matrix_rows (N_det)
integer, allocatable :: psi_bilinear_matrix_columns (N_det)
integer, allocatable :: psi_bilinear_matrix_order (N_det)
File: :file:`spindeterminants.irp.f`
Sparse coefficient matrix if the wave function is expressed in a bilinear form : D_a^t C D_b
Rows are alpha determinants and columns are beta.
Order refers to psi_det
.. c:var:: psi_cas
.. code:: text
integer(bit_kind), allocatable :: psi_cas (N_int,2,psi_det_size)
double precision, allocatable :: psi_cas_coef (psi_det_size,n_states)
integer, allocatable :: idx_cas (psi_det_size)
integer :: n_det_cas
File: :file:`psi_cas.irp.f`
CAS wave function, defined from the application of the CAS bitmask on the determinants. idx_cas gives the indice of the CAS determinant in psi_det.
.. c:var:: psi_cas_coef
.. code:: text
integer(bit_kind), allocatable :: psi_cas (N_int,2,psi_det_size)
double precision, allocatable :: psi_cas_coef (psi_det_size,n_states)
integer, allocatable :: idx_cas (psi_det_size)
integer :: n_det_cas
File: :file:`psi_cas.irp.f`
CAS wave function, defined from the application of the CAS bitmask on the determinants. idx_cas gives the indice of the CAS determinant in psi_det.
.. c:var:: psi_cas_coef_sorted_bit
.. code:: text
integer(bit_kind), allocatable :: psi_cas_sorted_bit (N_int,2,psi_det_size)
double precision, allocatable :: psi_cas_coef_sorted_bit (psi_det_size,N_states)
File: :file:`psi_cas.irp.f`
CAS determinants sorted to accelerate the search of a random determinant in the wave function.
.. c:var:: psi_cas_energy
.. code:: text
double precision, allocatable :: psi_cas_energy (N_states)
File: :file:`psi_cas.irp.f`
.. c:var:: psi_cas_energy_diagonalized
.. code:: text
double precision, allocatable :: psi_coef_cas_diagonalized (N_det_cas,N_states)
double precision, allocatable :: psi_cas_energy_diagonalized (N_states)
File: :file:`psi_cas.irp.f`
.. c:var:: psi_cas_sorted_bit
.. code:: text
integer(bit_kind), allocatable :: psi_cas_sorted_bit (N_int,2,psi_det_size)
double precision, allocatable :: psi_cas_coef_sorted_bit (psi_det_size,N_states)
File: :file:`psi_cas.irp.f`
CAS determinants sorted to accelerate the search of a random determinant in the wave function.
.. c:var:: psi_coef
.. code:: text
double precision, allocatable :: psi_coef (psi_det_size,N_states)
File: :file:`determinants.irp.f`
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file is empty
.. c:var:: psi_coef_cas_diagonalized
.. code:: text
double precision, allocatable :: psi_coef_cas_diagonalized (N_det_cas,N_states)
double precision, allocatable :: psi_cas_energy_diagonalized (N_states)
File: :file:`psi_cas.irp.f`
.. c:var:: psi_coef_max
.. code:: text
double precision, allocatable :: psi_coef_max (N_states)
double precision, allocatable :: psi_coef_min (N_states)
double precision, allocatable :: abs_psi_coef_max (N_states)
double precision, allocatable :: abs_psi_coef_min (N_states)
File: :file:`determinants.irp.f`
Max and min values of the coefficients
.. c:var:: psi_coef_min
.. code:: text
double precision, allocatable :: psi_coef_max (N_states)
double precision, allocatable :: psi_coef_min (N_states)
double precision, allocatable :: abs_psi_coef_max (N_states)
double precision, allocatable :: abs_psi_coef_min (N_states)
File: :file:`determinants.irp.f`
Max and min values of the coefficients
.. c:var:: psi_coef_sorted
.. code:: text
integer(bit_kind), allocatable :: psi_det_sorted (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted (psi_det_size,N_states)
double precision, allocatable :: psi_average_norm_contrib_sorted (psi_det_size)
integer, allocatable :: psi_det_sorted_order (psi_det_size)
File: :file:`determinants.irp.f`
Wave function sorted by determinants contribution to the norm (state-averaged)
psi_det_sorted_order(i) -> k : index in psi_det
.. c:var:: psi_coef_sorted_bit
.. code:: text
integer(bit_kind), allocatable :: psi_det_sorted_bit (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted_bit (psi_det_size,N_states)
File: :file:`determinants.irp.f`
Determinants on which we apply <i|H|psi> for perturbation. They are sorted by determinants interpreted as integers. Useful to accelerate the search of a random determinant in the wave function.
.. c:var:: psi_det
.. code:: text
integer(bit_kind), allocatable :: psi_det (N_int,2,psi_det_size)
File: :file:`determinants.irp.f`
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file is empty
.. c:var:: psi_det_alpha
.. code:: text
integer(bit_kind), allocatable :: psi_det_alpha (N_int,psi_det_size)
File: :file:`spindeterminants.irp.f`
List of alpha determinants of psi_det
.. c:var:: psi_det_alpha_unique
.. code:: text
integer(bit_kind), allocatable :: psi_det_alpha_unique (N_int,psi_det_size)
integer :: n_det_alpha_unique
File: :file:`spindeterminants.irp.f_template_141`
Unique alpha determinants
.. c:var:: psi_det_beta
.. code:: text
integer(bit_kind), allocatable :: psi_det_beta (N_int,psi_det_size)
File: :file:`spindeterminants.irp.f`
List of beta determinants of psi_det
.. c:var:: psi_det_beta_unique
.. code:: text
integer(bit_kind), allocatable :: psi_det_beta_unique (N_int,psi_det_size)
integer :: n_det_beta_unique
File: :file:`spindeterminants.irp.f_template_141`
Unique beta determinants
.. c:var:: psi_det_hii
.. code:: text
double precision, allocatable :: psi_det_hii (N_det)
File: :file:`determinants.irp.f`
<i|h|i> for all determinants.
.. c:var:: psi_det_size
.. code:: text
integer :: psi_det_size
File: :file:`determinants.irp.f`
Size of the psi_det/psi_coef arrays
.. c:var:: psi_det_sorted
.. code:: text
integer(bit_kind), allocatable :: psi_det_sorted (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted (psi_det_size,N_states)
double precision, allocatable :: psi_average_norm_contrib_sorted (psi_det_size)
integer, allocatable :: psi_det_sorted_order (psi_det_size)
File: :file:`determinants.irp.f`
Wave function sorted by determinants contribution to the norm (state-averaged)
psi_det_sorted_order(i) -> k : index in psi_det
.. c:var:: psi_det_sorted_bit
.. code:: text
integer(bit_kind), allocatable :: psi_det_sorted_bit (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted_bit (psi_det_size,N_states)
File: :file:`determinants.irp.f`
Determinants on which we apply <i|H|psi> for perturbation. They are sorted by determinants interpreted as integers. Useful to accelerate the search of a random determinant in the wave function.
.. c:var:: psi_det_sorted_order
.. code:: text
integer(bit_kind), allocatable :: psi_det_sorted (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted (psi_det_size,N_states)
double precision, allocatable :: psi_average_norm_contrib_sorted (psi_det_size)
integer, allocatable :: psi_det_sorted_order (psi_det_size)
File: :file:`determinants.irp.f`
Wave function sorted by determinants contribution to the norm (state-averaged)
psi_det_sorted_order(i) -> k : index in psi_det
.. c:var:: psi_energy_h_core
.. code:: text
double precision, allocatable :: psi_energy_h_core (N_states)
File: :file:`psi_energy_mono_elec.irp.f`
psi_energy_h_core = <Psi| h_{core} |Psi> computed using the one_body_dm_mo_alpha+one_body_dm_mo_beta and mo_mono_elec_integral
.. c:var:: psi_non_cas
.. code:: text
integer(bit_kind), allocatable :: psi_non_cas (N_int,2,psi_det_size)
double precision, allocatable :: psi_non_cas_coef (psi_det_size,n_states)
integer, allocatable :: idx_non_cas (psi_det_size)
integer :: n_det_non_cas
File: :file:`psi_cas.irp.f`
Set of determinants which are not part of the CAS, defined from the application of the CAS bitmask on the determinants. idx_non_cas gives the indice of the determinant in psi_det.
.. c:var:: psi_non_cas_coef
.. code:: text
integer(bit_kind), allocatable :: psi_non_cas (N_int,2,psi_det_size)
double precision, allocatable :: psi_non_cas_coef (psi_det_size,n_states)
integer, allocatable :: idx_non_cas (psi_det_size)
integer :: n_det_non_cas
File: :file:`psi_cas.irp.f`
Set of determinants which are not part of the CAS, defined from the application of the CAS bitmask on the determinants. idx_non_cas gives the indice of the determinant in psi_det.
.. c:var:: psi_non_cas_coef_sorted_bit
.. code:: text
integer(bit_kind), allocatable :: psi_non_cas_sorted_bit (N_int,2,psi_det_size)
double precision, allocatable :: psi_non_cas_coef_sorted_bit (psi_det_size,N_states)
File: :file:`psi_cas.irp.f`
CAS determinants sorted to accelerate the search of a random determinant in the wave function.
.. c:var:: psi_non_cas_sorted_bit
.. code:: text
integer(bit_kind), allocatable :: psi_non_cas_sorted_bit (N_int,2,psi_det_size)
double precision, allocatable :: psi_non_cas_coef_sorted_bit (psi_det_size,N_states)
File: :file:`psi_cas.irp.f`
CAS determinants sorted to accelerate the search of a random determinant in the wave function.
.. c:var:: psi_occ_pattern
.. code:: text
integer(bit_kind), allocatable :: psi_occ_pattern (N_int,2,psi_det_size)
integer :: n_occ_pattern
File: :file:`occ_pattern.irp.f`
array of the occ_pattern present in the wf psi_occ_pattern(:,1,j) = jth occ_pattern of the wave function : represent all the single occupations psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupations The occ patterns are sorted by occ_pattern_search_key
.. c:var:: psi_occ_pattern_hii
.. code:: text
double precision, allocatable :: psi_occ_pattern_hii (N_occ_pattern)
File: :file:`occ_pattern.irp.f`
<I|h|I> where |I> is an occupation pattern. This is the minimum Hii of all <i|h|i>, where the |i> are the determinants if oI>
.. c:var:: ref_bitmask_energy
.. code:: text
double precision :: ref_bitmask_energy
double precision :: mono_elec_ref_bitmask_energy
double precision :: kinetic_ref_bitmask_energy
double precision :: nucl_elec_ref_bitmask_energy
double precision :: bi_elec_ref_bitmask_energy
File: :file:`ref_bitmask.irp.f`
Energy of the reference bitmask used in Slater rules
.. c:var:: ref_closed_shell_bitmask
.. code:: text
integer(bit_kind), allocatable :: ref_closed_shell_bitmask (N_int,2)
File: :file:`mono_excitations.irp.f`
.. c:var:: s2_values
.. code:: text
double precision, allocatable :: s2_values (N_states)
File: :file:`s2.irp.f`
array of the averaged values of the S^2 operator on the various states
.. c:var:: s_z
.. code:: text
double precision :: s_z
double precision :: s_z2_sz
File: :file:`s2.irp.f`
z component of the Spin
.. c:var:: s_z2_sz
.. code:: text
double precision :: s_z
double precision :: s_z2_sz
File: :file:`s2.irp.f`
z component of the Spin
.. c:var:: single_exc_bitmask
.. code:: text
integer(bit_kind), allocatable :: single_exc_bitmask (N_int,2,N_single_exc_bitmasks)
File: :file:`determinants_bitmasks.irp.f`
single_exc_bitmask(:,1,i) is the bitmask for holes single_exc_bitmask(:,2,i) is the bitmask for particles for a given couple of hole/particle excitations i.
.. c:var:: singles_alpha_csc
.. code:: text
integer, allocatable :: singles_alpha_csc (singles_alpha_csc_size)
File: :file:`spindeterminants.irp.f`
Dimension of the singles_alpha array
.. c:var:: singles_alpha_csc_idx
.. code:: text
integer*8, allocatable :: singles_alpha_csc_idx (N_det_alpha_unique+1)
integer*8 :: singles_alpha_csc_size
File: :file:`spindeterminants.irp.f`
Dimension of the singles_alpha array
.. c:var:: singles_alpha_csc_size
.. code:: text
integer*8, allocatable :: singles_alpha_csc_idx (N_det_alpha_unique+1)
integer*8 :: singles_alpha_csc_size
File: :file:`spindeterminants.irp.f`
Dimension of the singles_alpha array
.. c:var:: singles_alpha_size
.. code:: text
integer :: singles_alpha_size
File: :file:`spindeterminants.irp.f`
Dimension of the singles_alpha array
.. c:var:: state_average_weight
.. code:: text
double precision, allocatable :: state_average_weight (N_states)
File: :file:`density_matrix.irp.f`
Weights in the state-average calculation of the density matrix
.. c:var:: weight_occ_pattern
.. code:: text
double precision, allocatable :: weight_occ_pattern (N_occ_pattern,N_states)
File: :file:`occ_pattern.irp.f`
Weight of the occupation patterns in the wave function
Subroutines / functions
-----------------------
.. c:function:: a_operator
.. code:: text
subroutine a_operator(iorb,ispin,key,hjj,Nint,na,nb)
File: :file:`slater_rules.irp.f`
Needed for diag_H_mat_elem
.. c:function:: a_operator_bielec
.. code:: text
subroutine a_operator_bielec(iorb,ispin,key,hjj,Nint,na,nb)
File: :file:`slater_rules_wee_mono.irp.f`
Needed for diag_H_mat_elem
.. c:function:: ac_operator
.. code:: text
subroutine ac_operator(iorb,ispin,key,hjj,Nint,na,nb)
File: :file:`slater_rules.irp.f`
Needed for diag_H_mat_elem
.. c:function:: ac_operator_bielec
.. code:: text
subroutine ac_operator_bielec(iorb,ispin,key,hjj,Nint,na,nb)
File: :file:`slater_rules_wee_mono.irp.f`
Needed for diag_H_mat_elem
.. c:function:: apply_excitation
.. code:: text
subroutine apply_excitation(det, exc, res, ok, Nint)
File: :file:`determinants.irp.f`
.. c:function:: apply_hole
.. code:: text
subroutine apply_hole(det, s1, h1, res, ok, Nint)
File: :file:`determinants.irp.f`
.. c:function:: apply_holes
.. code:: text
subroutine apply_holes(det, s1, h1, s2, h2, res, ok, Nint)
File: :file:`determinants.irp.f`
.. c:function:: apply_particle
.. code:: text
subroutine apply_particle(det, s1, p1, res, ok, Nint)
File: :file:`determinants.irp.f`
.. c:function:: apply_particles
.. code:: text
subroutine apply_particles(det, s1, p1, s2, p2, res, ok, Nint)
File: :file:`determinants.irp.f`
.. c:function:: au0_h_au0
.. code:: text
subroutine au0_h_au0(energies,psi_in,psi_in_coef,ndet,dim_psi_coef)
File: :file:`mo_energy_expval.irp.f`
.. c:function:: bitstring_to_list_ab
.. code:: text
subroutine bitstring_to_list_ab( string, list, n_elements, Nint)
File: :file:`slater_rules.irp.f`
Gives the inidices(+1) of the bits set to 1 in the bit string For alpha/beta determinants
.. c:function:: build_fock_tmp
.. code:: text
subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
File: :file:`fock_diag.irp.f`
Build the diagonal of the Fock matrix corresponding to a generator determinant. F_00 is <i|H|i> = E0.
.. c:function:: connected_to_ref
.. code:: text
integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
File: :file:`connected_to_ref.irp.f`
input : key : a given Slater determinant
: keys: a list of Slater determinants
: Ndet: the number of Slater determinants in keys
: N_past_in the number of Slater determinants for the connectivity research
output : 0 : key not connected to the N_past_in first Slater determinants in keys
i : key is connected to determinant i of keys
-i : key is the ith determinant of the reference wf keys
.. c:function:: connected_to_ref_by_mono
.. code:: text
integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet)
File: :file:`connected_to_ref.irp.f`
input : key : a given Slater determinant
: keys: a list of Slater determinants
: Ndet: the number of Slater determinants in keys
: N_past_in the number of Slater determinants for the connectivity research
output : 0 : key not connected by a MONO EXCITATION to the N_past_in first Slater determinants in keys
i : key is connected by a MONO EXCITATION to determinant i of keys
-i : key is the ith determinant of the reference wf keys
.. c:function:: copy_h_apply_buffer_to_wf
.. code:: text
subroutine copy_H_apply_buffer_to_wf
File: :file:`h_apply.irp.f`
Copies the H_apply buffer to psi_coef. After calling this subroutine, N_det, psi_det and psi_coef need to be touched
.. c:function:: copy_psi_bilinear_to_psi
.. code:: text
subroutine copy_psi_bilinear_to_psi(psi, isize)
File: :file:`spindeterminants.irp.f`
Overwrites psi_det and psi_coef with the wf in bilinear order
.. c:function:: create_microlist
.. code:: text
subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
File: :file:`filter_connected.irp.f`
.. c:function:: create_minilist
.. code:: text
subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint)
File: :file:`slater_rules.irp.f`
.. c:function:: create_minilist_find_previous
.. code:: text
subroutine create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
File: :file:`slater_rules.irp.f`
.. c:function:: create_wf_of_psi_bilinear_matrix
.. code:: text
subroutine create_wf_of_psi_bilinear_matrix(truncate)
File: :file:`spindeterminants.irp.f`
Generate a wave function containing all possible products of alpha and beta determinants
.. c:function:: decode_exc
.. code:: text
subroutine decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
File: :file:`slater_rules.irp.f`
Decodes the exc arrays returned by get_excitation. h1,h2 : Holes p1,p2 : Particles s1,s2 : Spins (1:alpha, 2:beta) degree : Degree of excitation
.. c:function:: decode_exc_spin
.. code:: text
subroutine decode_exc_spin(exc,h1,p1,h2,p2)
File: :file:`slater_rules.irp.f`
Decodes the exc arrays returned by get_excitation. h1,h2 : Holes p1,p2 : Particles
.. c:function:: det_inf
.. code:: text
logical function det_inf(key1, key2, Nint)
File: :file:`sort_dets_ab.irp.f`
Ordering function for determinants
.. c:function:: det_search_key
.. code:: text
integer*8 function det_search_key(det,Nint)
File: :file:`connected_to_ref.irp.f`
Return an integer*8 corresponding to a determinant index for searching
.. c:function:: detcmp
.. code:: text
integer function detCmp(a,b,Nint)
File: :file:`determinants.irp.f`
.. c:function:: deteq
.. code:: text
logical function detEq(a,b,Nint)
File: :file:`determinants.irp.f`
.. c:function:: diag_h_mat_elem
.. code:: text
double precision function diag_H_mat_elem(det_in,Nint)
File: :file:`slater_rules.irp.f`
Computes <i|H|i>
.. c:function:: diag_h_mat_elem_au0_h_au0
.. code:: text
subroutine diag_H_mat_elem_au0_h_au0(det_in,Nint,hii)
File: :file:`mo_energy_expval.irp.f`
Computes <i|H|i> for any determinant i. Used for wave functions with an additional electron.
.. c:function:: diag_h_mat_elem_fock
.. code:: text
double precision function diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
File: :file:`slater_rules.irp.f`
Computes <i|H|i> when i is at most a double excitation from a reference.
.. c:function:: diag_h_mat_elem_monoelec
.. code:: text
double precision function diag_H_mat_elem_monoelec(det_in,Nint)
File: :file:`slater_rules_wee_mono.irp.f`
Computes <i|H|i>
.. c:function:: diag_s_mat_elem
.. code:: text
double precision function diag_S_mat_elem(key_i,Nint)
File: :file:`s2.irp.f`
Returns <i|S^2|i>
.. c:function:: diag_wee_mat_elem
.. code:: text
double precision function diag_wee_mat_elem(det_in,Nint)
File: :file:`slater_rules_wee_mono.irp.f`
Computes <i|H|i>
.. c:function:: do_mono_excitation
.. code:: text
subroutine do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
File: :file:`create_excitations.irp.f`
Apply the mono excitation operator : a^{dager}_(i_particle) a_(i_hole) of spin = ispin on key_in ispin = 1 == alpha ispin = 2 == beta i_ok = 1 == the excitation is possible i_ok = -1 == the excitation is not possible
.. c:function:: example_determinants
.. code:: text
subroutine example_determinants
File: :file:`example.irp.f`
subroutine that illustrates the main features available in determinants
.. c:function:: example_determinants_psi_det
.. code:: text
subroutine example_determinants_psi_det
File: :file:`example.irp.f`
subroutine that illustrates the main features available in determinants using the psi_det/psi_coef
.. c:function:: fill_h_apply_buffer_no_selection
.. code:: text
subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
File: :file:`h_apply.irp.f`
Fill the H_apply buffer with determiants for CISD
.. c:function:: filter_connected
.. code:: text
subroutine filter_connected(key1,key2,Nint,sze,idx)
File: :file:`filter_connected.irp.f`
Filters out the determinants that are not connected by H
returns the array idx which contains the index of the
determinants in the array key1 that interact
via the H operator with key2.
idx(0) is the number of determinants that interact with key1
.. c:function:: filter_connected_i_h_psi0
.. code:: text
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
File: :file:`filter_connected.irp.f`
returns the array idx which contains the index of the
determinants in the array key1 that interact
via the H operator with key2.
idx(0) is the number of determinants that interact with key1
.. c:function:: filter_not_connected
.. code:: text
subroutine filter_not_connected(key1,key2,Nint,sze,idx)
File: :file:`filter_connected.irp.f`
Returns the array idx which contains the index of the
determinants in the array key1 that DO NOT interact
via the H operator with key2.
idx(0) is the number of determinants that DO NOT interact with key1
.. c:function:: generate_all_alpha_beta_det_products
.. code:: text
subroutine generate_all_alpha_beta_det_products
File: :file:`spindeterminants.irp.f`
Create a wave function from all possible alpha x beta determinants
.. c:function:: get_all_spin_doubles
.. code:: text
subroutine get_all_spin_doubles(buffer, idx, spindet, Nint, size_buffer, doubles, n_doubles)
File: :file:`spindeterminants.irp.f`
Returns the indices of all the double excitations in the list of unique alpha determinants.
.. c:function:: get_all_spin_doubles_1
.. code:: text
subroutine get_all_spin_doubles_1(buffer, idx, spindet, size_buffer, doubles, n_doubles)
File: :file:`spindeterminants.irp.f`
Returns the indices of all the double excitations in the list of unique alpha determinants.
.. c:function:: get_all_spin_doubles_2
.. code:: text
subroutine get_all_spin_doubles_2(buffer, idx, spindet, size_buffer, doubles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1215`
Returns the indices of all the double excitations in the list of unique alpha determinants.
.. c:function:: get_all_spin_doubles_3
.. code:: text
subroutine get_all_spin_doubles_3(buffer, idx, spindet, size_buffer, doubles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1215`
Returns the indices of all the double excitations in the list of unique alpha determinants.
.. c:function:: get_all_spin_doubles_4
.. code:: text
subroutine get_all_spin_doubles_4(buffer, idx, spindet, size_buffer, doubles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1215`
Returns the indices of all the double excitations in the list of unique alpha determinants.
.. c:function:: get_all_spin_doubles_n_int
.. code:: text
subroutine get_all_spin_doubles_N_int(buffer, idx, spindet, size_buffer, doubles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1215`
Returns the indices of all the double excitations in the list of unique alpha determinants.
.. c:function:: get_all_spin_singles
.. code:: text
subroutine get_all_spin_singles(buffer, idx, spindet, Nint, size_buffer, singles, n_singles)
File: :file:`spindeterminants.irp.f`
Returns the indices of all the single excitations in the list of unique alpha determinants.
.. c:function:: get_all_spin_singles_1
.. code:: text
subroutine get_all_spin_singles_1(buffer, idx, spindet, size_buffer, singles, n_singles)
File: :file:`spindeterminants.irp.f`
Returns the indices of all the single excitations in the list of unique alpha determinants.
.. c:function:: get_all_spin_singles_2
.. code:: text
subroutine get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_singles)
File: :file:`spindeterminants.irp.f_template_1215`
Returns the indices of all the single excitations in the list of unique alpha determinants.
.. c:function:: get_all_spin_singles_3
.. code:: text
subroutine get_all_spin_singles_3(buffer, idx, spindet, size_buffer, singles, n_singles)
File: :file:`spindeterminants.irp.f_template_1215`
Returns the indices of all the single excitations in the list of unique alpha determinants.
.. c:function:: get_all_spin_singles_4
.. code:: text
subroutine get_all_spin_singles_4(buffer, idx, spindet, size_buffer, singles, n_singles)
File: :file:`spindeterminants.irp.f_template_1215`
Returns the indices of all the single excitations in the list of unique alpha determinants.
.. c:function:: get_all_spin_singles_and_doubles
.. code:: text
subroutine get_all_spin_singles_and_doubles(buffer, idx, spindet, Nint, size_buffer, singles, doubles, n_singles, n_doubles)
File: :file:`spindeterminants.irp.f`
Returns the indices of all the single and double excitations in the list of unique alpha determinants.
/!\ : The buffer is transposed !
.. c:function:: get_all_spin_singles_and_doubles_1
.. code:: text
subroutine get_all_spin_singles_and_doubles_1(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
File: :file:`spindeterminants.irp.f`
Returns the indices of all the single and double excitations in the list of unique alpha determinants.
/!\ : The buffer is transposed !
.. c:function:: get_all_spin_singles_and_doubles_2
.. code:: text
subroutine get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1215`
Returns the indices of all the single and double excitations in the list of unique alpha determinants.
/!\ : The buffer is transposed !
.. c:function:: get_all_spin_singles_and_doubles_3
.. code:: text
subroutine get_all_spin_singles_and_doubles_3(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1215`
Returns the indices of all the single and double excitations in the list of unique alpha determinants.
/!\ : The buffer is transposed !
.. c:function:: get_all_spin_singles_and_doubles_4
.. code:: text
subroutine get_all_spin_singles_and_doubles_4(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1215`
Returns the indices of all the single and double excitations in the list of unique alpha determinants.
/!\ : The buffer is transposed !
.. c:function:: get_all_spin_singles_and_doubles_n_int
.. code:: text
subroutine get_all_spin_singles_and_doubles_N_int(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
File: :file:`spindeterminants.irp.f_template_1215`
Returns the indices of all the single and double excitations in the list of unique alpha determinants.
/!\ : The buffer is transposed !
.. c:function:: get_all_spin_singles_n_int
.. code:: text
subroutine get_all_spin_singles_N_int(buffer, idx, spindet, size_buffer, singles, n_singles)
File: :file:`spindeterminants.irp.f_template_1215`
Returns the indices of all the single excitations in the list of unique alpha determinants.
.. c:function:: get_double_excitation
.. code:: text
subroutine get_double_excitation(det1,det2,exc,phase,Nint)
File: :file:`slater_rules.irp.f`
Returns the two excitation operators between two doubly excited determinants and the phase
.. c:function:: get_double_excitation_spin
.. code:: text
subroutine get_double_excitation_spin(det1,det2,exc,phase,Nint)
File: :file:`slater_rules.irp.f`
Returns the two excitation operators between two doubly excited spin-determinants and the phase
.. c:function:: get_excitation
.. code:: text
subroutine get_excitation(det1,det2,exc,degree,phase,Nint)
File: :file:`slater_rules.irp.f`
Returns the excitation operators between two determinants and the phase
.. c:function:: get_excitation_degree
.. code:: text
subroutine get_excitation_degree(key1,key2,degree,Nint)
File: :file:`slater_rules.irp.f`
Returns the excitation degree between two determinants
.. c:function:: get_excitation_degree_spin
.. code:: text
subroutine get_excitation_degree_spin(key1,key2,degree,Nint)
File: :file:`slater_rules.irp.f`
Returns the excitation degree between two determinants
.. c:function:: get_excitation_degree_vector
.. code:: text
subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
File: :file:`slater_rules.irp.f`
Applies get_excitation_degree to an array of determinants
.. c:function:: get_excitation_degree_vector_double_alpha_beta
.. code:: text
subroutine get_excitation_degree_vector_double_alpha_beta(key1,key2,degree,Nint,sze,idx)
File: :file:`slater_rules.irp.f`
Applies get_excitation_degree to an array of determinants and return only the mono excitations and the connections through exchange integrals
.. c:function:: get_excitation_degree_vector_mono
.. code:: text
subroutine get_excitation_degree_vector_mono(key1,key2,degree,Nint,sze,idx)
File: :file:`slater_rules.irp.f`
Applies get_excitation_degree to an array of determinants and return only the mono excitations
.. c:function:: get_excitation_degree_vector_mono_or_exchange
.. code:: text
subroutine get_excitation_degree_vector_mono_or_exchange(key1,key2,degree,Nint,sze,idx)
File: :file:`slater_rules.irp.f`
Applies get_excitation_degree to an array of determinants and return only the mono excitations and the connections through exchange integrals
.. c:function:: get_excitation_degree_vector_mono_or_exchange_verbose
.. code:: text
subroutine get_excitation_degree_vector_mono_or_exchange_verbose(key1,key2,degree,Nint,sze,idx)
File: :file:`slater_rules.irp.f`
Applies get_excitation_degree to an array of determinants and return only the mono excitations and the connections through exchange integrals
.. c:function:: get_excitation_spin
.. code:: text
subroutine get_excitation_spin(det1,det2,exc,degree,phase,Nint)
File: :file:`slater_rules.irp.f`
Returns the excitation operators between two determinants and the phase
.. c:function:: get_index_in_psi_det_alpha_unique
.. code:: text
integer function get_index_in_psi_det_alpha_unique(key,Nint)
File: :file:`spindeterminants.irp.f`
Returns the index of the determinant in the ``psi_det_alpha_unique`` array
.. c:function:: get_index_in_psi_det_beta_unique
.. code:: text
integer function get_index_in_psi_det_beta_unique(key,Nint)
File: :file:`spindeterminants.irp.f`
Returns the index of the determinant in the ``psi_det_beta_unique`` array
.. c:function:: get_index_in_psi_det_sorted_bit
.. code:: text
integer function get_index_in_psi_det_sorted_bit(key,Nint)
File: :file:`connected_to_ref.irp.f`
Returns the index of the determinant in the ``psi_det_sorted_bit`` array
.. c:function:: get_mono_excitation
.. code:: text
subroutine get_mono_excitation(det1,det2,exc,phase,Nint)
File: :file:`slater_rules.irp.f`
Returns the excitation operator between two singly excited determinants and the phase
.. c:function:: get_mono_excitation_from_fock
.. code:: text
subroutine get_mono_excitation_from_fock(det_1,det_2,h,p,spin,phase,hij)
File: :file:`mono_excitations.irp.f`
.. c:function:: get_mono_excitation_spin
.. code:: text
subroutine get_mono_excitation_spin(det1,det2,exc,phase,Nint)
File: :file:`slater_rules.irp.f`
Returns the excitation operator between two singly excited determinants and the phase
.. c:function:: get_phase
.. code:: text
subroutine get_phase(key1,key2,phase,Nint)
File: :file:`slater_rules.irp.f`
Returns the phase between key1 and key2
.. c:function:: get_phasemask_bit
.. code:: text
subroutine get_phasemask_bit(det1, pm, Nint)
File: :file:`slater_rules.irp.f`
.. c:function:: get_s2
.. code:: text
subroutine get_s2(key_i,key_j,Nint,s2)
File: :file:`s2.irp.f`
Returns <S^2>
.. c:function:: get_uj_s2_ui
.. code:: text
subroutine get_uJ_s2_uI(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_keys,s2,nstates)
File: :file:`s2.irp.f`
returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
.. c:function:: getmobiles
.. code:: text
subroutine getMobiles(key,key_mask, mobiles,Nint)
File: :file:`filter_connected.irp.f`
.. c:function:: i_h_j
.. code:: text
subroutine i_H_j(key_i,key_j,Nint,hij)
File: :file:`slater_rules.irp.f`
Returns <i|H|j> where i and j are determinants
.. c:function:: i_h_j_bielec
.. code:: text
subroutine i_H_j_bielec(key_i,key_j,Nint,hij)
File: :file:`slater_rules_wee_mono.irp.f`
Returns <i|H|j> where i and j are determinants
.. c:function:: i_h_j_double_alpha_beta
.. code:: text
subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij)
File: :file:`slater_rules.irp.f`
Returns <i|H|j> where i and j are determinants differing by an opposite-spin double excitation
.. c:function:: i_h_j_double_spin
.. code:: text
subroutine i_H_j_double_spin(key_i,key_j,Nint,hij)
File: :file:`slater_rules.irp.f`
Returns <i|H|j> where i and j are determinants differing by a same-spin double excitation
.. c:function:: i_h_j_mono_spin
.. code:: text
subroutine i_H_j_mono_spin(key_i,key_j,Nint,spin,hij)
File: :file:`slater_rules.irp.f`
Returns <i|H|j> where i and j are determinants differing by a single excitation
.. c:function:: i_h_j_mono_spin_monoelec
.. code:: text
subroutine i_H_j_mono_spin_monoelec(key_i,key_j,Nint,spin,hij)
File: :file:`slater_rules_wee_mono.irp.f`
Returns <i|H|j> where i and j are determinants differing by a single excitation
.. c:function:: i_h_j_monoelec
.. code:: text
subroutine i_H_j_monoelec(key_i,key_j,Nint,hij)
File: :file:`slater_rules_wee_mono.irp.f`
Returns <i|H|j> where i and j are determinants
.. c:function:: i_h_j_s2
.. code:: text
subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2)
File: :file:`slater_rules.irp.f`
Returns <i|H|j> where i and j are determinants
.. c:function:: i_h_j_verbose
.. code:: text
subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase)
File: :file:`slater_rules.irp.f`
Returns <i|H|j> where i and j are determinants with
.. c:function:: i_h_psi
.. code:: text
subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
File: :file:`slater_rules.irp.f`
Computes <i|H|Psi> = :math:`\sum_J c_J \langle i | H | J \rangle`.
Uses filter_connected_i_H_psi0 to get all the |J> to which |i> is connected. The i_H_psi_minilist is much faster but requires to build the minilists
.. c:function:: i_h_psi_minilist
.. code:: text
subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
File: :file:`slater_rules.irp.f`
Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
Uses filter_connected_i_H_psi0 to get all the |J> to which |i> is connected. The |J> are searched in short pre-computed lists.
.. c:function:: i_s2_psi_minilist
.. code:: text
subroutine i_S2_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_S2_psi_array)
File: :file:`s2.irp.f`
Computes <i|S2|Psi> = \sum_J c_J <i|S2|J>.
Uses filter_connected_i_H_psi0 to get all the |J> to which |i> is connected. The |J> are searched in short pre-computed lists.
.. c:function:: i_wee_j_mono
.. code:: text
subroutine i_Wee_j_mono(key_i,key_j,Nint,spin,hij)
File: :file:`slater_rules_wee_mono.irp.f`
Returns <i|H|j> where i and j are determinants differing by a single excitation
.. c:function:: is_connected_to
.. code:: text
logical function is_connected_to(key,keys,Nint,Ndet)
File: :file:`connected_to_ref.irp.f`
.. c:function:: is_connected_to_by_mono
.. code:: text
logical function is_connected_to_by_mono(key,keys,Nint,Ndet)
File: :file:`connected_to_ref.irp.f`
.. c:function:: is_generable_cassd
.. code:: text
logical function is_generable_cassd(det1, det2, Nint)
File: :file:`connected_to_ref.irp.f`
.. c:function:: is_in_wavefunction
.. code:: text
logical function is_in_wavefunction(key,Nint)
File: :file:`connected_to_ref.irp.f`
True if the determinant ``det`` is in the wave function
.. c:function:: is_spin_flip_possible
.. code:: text
logical function is_spin_flip_possible(key_in,i_flip,ispin)
File: :file:`create_excitations.irp.f`
returns .True. if the spin-flip of spin ispin in the orbital i_flip is possible on key_in
.. c:function:: make_s2_eigenfunction
.. code:: text
subroutine make_s2_eigenfunction
File: :file:`occ_pattern.irp.f`
.. c:function:: mono_excitation_wee
.. code:: text
subroutine mono_excitation_wee(det_1,det_2,h,p,spin,phase,hij)
File: :file:`mono_excitations_bielec.irp.f`
.. c:function:: occ_pattern_of_det
.. code:: text
subroutine occ_pattern_of_det(d,o,Nint)
File: :file:`occ_pattern.irp.f`
Transforms a determinant to an occupation pattern
occ(:,1) : Single occupations
occ(:,2) : Double occupations
.. c:function:: occ_pattern_search_key
.. code:: text
integer*8 function occ_pattern_search_key(det,Nint)
File: :file:`connected_to_ref.irp.f`
Return an integer*8 corresponding to a determinant index for searching
.. c:function:: occ_pattern_to_dets
.. code:: text
subroutine occ_pattern_to_dets(o,d,sze,n_alpha,Nint)
File: :file:`occ_pattern.irp.f`
Generate all possible determinants for a give occ_pattern
.. c:function:: occ_pattern_to_dets_size
.. code:: text
subroutine occ_pattern_to_dets_size(o,sze,n_alpha,Nint)
File: :file:`occ_pattern.irp.f`
Number of possible determinants for a given occ_pattern
.. c:function:: pull_pt2
.. code:: text
subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n,task_id)
File: :file:`h_apply.irp.f`
Pull PT2 calculation in the collector
.. c:function:: push_pt2
.. code:: text
subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id)
File: :file:`h_apply.irp.f`
Push PT2 calculation to the collector
.. c:function:: read_dets
.. code:: text
subroutine read_dets(det,Nint,Ndet)
File: :file:`determinants.irp.f`
Reads the determinants from the EZFIO file
.. c:function:: remove_duplicates_in_psi_det
.. code:: text
subroutine remove_duplicates_in_psi_det(found_duplicates)
File: :file:`h_apply.irp.f`
Removes duplicate determinants in the wave function.
.. c:function:: resize_h_apply_buffer
.. code:: text
subroutine resize_H_apply_buffer(new_size,iproc)
File: :file:`h_apply.irp.f`
Resizes the H_apply buffer of proc iproc. The buffer lock should be set before calling this function.
.. c:function:: routine_example_psi_det
.. code:: text
subroutine routine_example_psi_det
File: :file:`example.irp.f`
subroutine that illustrates the main features available in determinants using many determinants
.. c:function:: s2_u_0
.. code:: text
subroutine S2_u_0(v_0,u_0,n,keys_tmp,Nint)
File: :file:`s2.irp.f`
Computes v_0 = S^2|u_0>
n : number of determinants
.. c:function:: s2_u_0_nstates
.. code:: text
subroutine S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
File: :file:`s2.irp.f`
Computes v_0 = S^2|u_0>
n : number of determinants
.. c:function:: save_natural_mos
.. code:: text
subroutine save_natural_mos
File: :file:`density_matrix.irp.f`
Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
.. c:function:: save_ref_determinant
.. code:: text
subroutine save_ref_determinant
File: :file:`determinants.irp.f`
.. c:function:: save_wavefunction
.. code:: text
subroutine save_wavefunction
File: :file:`determinants.irp.f`
Save the wave function into the EZFIO file
.. c:function:: save_wavefunction_general
.. code:: text
subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
File: :file:`determinants.irp.f`
Save the wave function into the EZFIO file
.. c:function:: save_wavefunction_specified
.. code:: text
subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,index_det_save)
File: :file:`determinants.irp.f`
Save the wave function into the EZFIO file
.. c:function:: save_wavefunction_truncated
.. code:: text
subroutine save_wavefunction_truncated(thr)
File: :file:`determinants.irp.f`
Save the wave function into the EZFIO file
.. c:function:: save_wavefunction_unsorted
.. code:: text
subroutine save_wavefunction_unsorted
File: :file:`determinants.irp.f`
Save the wave function into the EZFIO file
.. c:function:: set_natural_mos
.. code:: text
subroutine set_natural_mos
File: :file:`density_matrix.irp.f`
Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
.. c:function:: sort_dets_ab
.. code:: text
subroutine sort_dets_ab(key, idx, shortcut, N_key, Nint)
File: :file:`sort_dets_ab.irp.f`
Uncodumented : TODO
.. c:function:: sort_dets_ab_v
.. code:: text
subroutine sort_dets_ab_v(key_in, key_out, idx, shortcut, version, N_key, Nint)
File: :file:`sort_dets_ab.irp.f`
Uncodumented : TODO
.. c:function:: sort_dets_ba_v
.. code:: text
subroutine sort_dets_ba_v(key_in, key_out, idx, shortcut, version, N_key, Nint)
File: :file:`sort_dets_ab.irp.f`
Uncodumented : TODO
.. c:function:: sort_dets_by_det_search_key
.. code:: text
subroutine sort_dets_by_det_search_key(Ndet, det_in, coef_in, sze, det_out, coef_out, N_st)
File: :file:`determinants.irp.f`
Determinants are sorted are sorted according to their det_search_key. Useful to accelerate the search of a random determinant in the wave function.
/!\ The first dimension of coef_out and coef_in need to be psi_det_size
.. c:function:: spin_det_search_key
.. code:: text
integer*8 function spin_det_search_key(det,Nint)
File: :file:`spindeterminants.irp.f`
Return an integer(8) corresponding to a determinant index for searching
.. c:function:: tamiser
.. code:: text
subroutine tamiser(key, idx, no, n, Nint, N_key)
File: :file:`sort_dets_ab.irp.f`
Uncodumented : TODO
.. c:function:: u_0_s2_u_0
.. code:: text
subroutine u_0_S2_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
File: :file:`s2.irp.f`
Computes e_0 = <u_0|S2|u_0>/<u_0|u_0>
n : number of determinants
.. c:function:: wf_of_psi_bilinear_matrix
.. code:: text
subroutine wf_of_psi_bilinear_matrix(truncate)
File: :file:`spindeterminants.irp.f`
Generate a wave function containing all possible products of alpha and beta determinants
.. c:function:: write_spindeterminants
.. code:: text
subroutine write_spindeterminants
File: :file:`spindeterminants.irp.f`
.. c:function:: zmq_get_n_det
.. code:: text
integer function zmq_get_N_det(zmq_to_qp_run_socket, worker_id)
File: :file:`zmq.irp.f_template_379`
Get N_det from the qp_run scheduler
.. c:function:: zmq_get_n_det_alpha_unique
.. code:: text
integer function zmq_get_N_det_alpha_unique(zmq_to_qp_run_socket, worker_id)
File: :file:`zmq.irp.f_template_379`
Get N_det_alpha_unique from the qp_run scheduler
.. c:function:: zmq_get_n_det_beta_unique
.. code:: text
integer function zmq_get_N_det_beta_unique(zmq_to_qp_run_socket, worker_id)
File: :file:`zmq.irp.f_template_379`
Get N_det_beta_unique from the qp_run scheduler
.. c:function:: zmq_get_n_states
.. code:: text
integer function zmq_get_N_states(zmq_to_qp_run_socket, worker_id)
File: :file:`zmq.irp.f_template_379`
Get N_states from the qp_run scheduler
.. c:function:: zmq_get_psi
.. code:: text
integer function zmq_get_psi(zmq_to_qp_run_socket, worker_id)
File: :file:`zmq.irp.f`
Get the wave function from the qp_run scheduler
.. c:function:: zmq_get_psi_bilinear
.. code:: text
integer function zmq_get_psi_bilinear(zmq_to_qp_run_socket, worker_id)
File: :file:`zmq.irp.f`
Get the wave function from the qp_run scheduler
.. c:function:: zmq_get_psi_bilinear_matrix_columns
.. code:: text
integer*8 function zmq_get_psi_bilinear_matrix_columns(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_500`
Get psi_bilinear_matrix_columns on the qp_run scheduler
.. c:function:: zmq_get_psi_bilinear_matrix_order
.. code:: text
integer*8 function zmq_get_psi_bilinear_matrix_order(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_500`
Get psi_bilinear_matrix_order on the qp_run scheduler
.. c:function:: zmq_get_psi_bilinear_matrix_rows
.. code:: text
integer*8 function zmq_get_psi_bilinear_matrix_rows(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_500`
Get psi_bilinear_matrix_rows on the qp_run scheduler
.. c:function:: zmq_get_psi_bilinear_matrix_values
.. code:: text
integer*8 function zmq_get_psi_bilinear_matrix_values(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_564`
get psi_bilinear_matrix_values on the qp_run scheduler
.. c:function:: zmq_get_psi_coef
.. code:: text
integer*8 function zmq_get_psi_coef(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_564`
get psi_coef on the qp_run scheduler
.. c:function:: zmq_get_psi_det
.. code:: text
integer*8 function zmq_get_psi_det(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_440`
Get psi_det on the qp_run scheduler
.. c:function:: zmq_get_psi_det_alpha_unique
.. code:: text
integer*8 function zmq_get_psi_det_alpha_unique(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_440`
Get psi_det_alpha_unique on the qp_run scheduler
.. c:function:: zmq_get_psi_det_beta_unique
.. code:: text
integer*8 function zmq_get_psi_det_beta_unique(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_440`
Get psi_det_beta_unique on the qp_run scheduler
.. c:function:: zmq_get_psi_det_size
.. code:: text
integer function zmq_get_psi_det_size(zmq_to_qp_run_socket, worker_id)
File: :file:`zmq.irp.f_template_379`
Get psi_det_size from the qp_run scheduler
.. c:function:: zmq_get_psi_notouch
.. code:: text
integer function zmq_get_psi_notouch(zmq_to_qp_run_socket, worker_id)
File: :file:`zmq.irp.f`
Get the wave function from the qp_run scheduler
.. c:function:: zmq_put_n_det
.. code:: text
integer function zmq_put_N_det(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_379`
Put N_det on the qp_run scheduler
.. c:function:: zmq_put_n_det_alpha_unique
.. code:: text
integer function zmq_put_N_det_alpha_unique(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_379`
Put N_det_alpha_unique on the qp_run scheduler
.. c:function:: zmq_put_n_det_beta_unique
.. code:: text
integer function zmq_put_N_det_beta_unique(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_379`
Put N_det_beta_unique on the qp_run scheduler
.. c:function:: zmq_put_n_states
.. code:: text
integer function zmq_put_N_states(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_379`
Put N_states on the qp_run scheduler
.. c:function:: zmq_put_psi
.. code:: text
integer function zmq_put_psi(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f`
Put the wave function on the qp_run scheduler
.. c:function:: zmq_put_psi_bilinear
.. code:: text
integer function zmq_put_psi_bilinear(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f`
Put the wave function on the qp_run scheduler
.. c:function:: zmq_put_psi_bilinear_matrix_columns
.. code:: text
integer*8 function zmq_put_psi_bilinear_matrix_columns(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_500`
Put psi_bilinear_matrix_columns on the qp_run scheduler
.. c:function:: zmq_put_psi_bilinear_matrix_order
.. code:: text
integer*8 function zmq_put_psi_bilinear_matrix_order(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_500`
Put psi_bilinear_matrix_order on the qp_run scheduler
.. c:function:: zmq_put_psi_bilinear_matrix_rows
.. code:: text
integer*8 function zmq_put_psi_bilinear_matrix_rows(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_500`
Put psi_bilinear_matrix_rows on the qp_run scheduler
.. c:function:: zmq_put_psi_bilinear_matrix_values
.. code:: text
integer*8 function zmq_put_psi_bilinear_matrix_values(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_564`
Put psi_bilinear_matrix_values on the qp_run scheduler
.. c:function:: zmq_put_psi_coef
.. code:: text
integer*8 function zmq_put_psi_coef(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_564`
Put psi_coef on the qp_run scheduler
.. c:function:: zmq_put_psi_det
.. code:: text
integer*8 function zmq_put_psi_det(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_440`
Put psi_det on the qp_run scheduler
.. c:function:: zmq_put_psi_det_alpha_unique
.. code:: text
integer*8 function zmq_put_psi_det_alpha_unique(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_440`
Put psi_det_alpha_unique on the qp_run scheduler
.. c:function:: zmq_put_psi_det_beta_unique
.. code:: text
integer*8 function zmq_put_psi_det_beta_unique(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_440`
Put psi_det_beta_unique on the qp_run scheduler
.. c:function:: zmq_put_psi_det_size
.. code:: text
integer function zmq_put_psi_det_size(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_379`
Put psi_det_size on the qp_run scheduler
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