2018-11-20 11:33:07 +01:00
.. _mrpt_utils:
.. program :: mrpt_utils
.. default-role :: option
==========
MRPT_Utils
==========
Subroutines and providers required for |MRPT|.
EZFIO parameters
----------------
.. option :: do_third_order_1h1p
2018-11-26 13:45:32 +01:00
If `True`
Default: True
Providers
---------
.. c:var :: apply_exc_to_psi
.. code :: text
subroutine apply_exc_to_psi(orb,hole_particle,spin_exc, &
norm_out,psi_in_out,psi_in_out_coef, ndet,dim_psi_in,dim_psi_coef,N_states_in)
File: :file: `excitations_cas.irp.f`
apply a contracted excitation to psi_in_out whose coefficients are psi_in_out_coef hole_particle = 1 ===> creation of an electron in psi_in_out = -1 ===> annhilation of an electron in psi_in_out orb ===> is the index of orbital where you want wether to create or annhilate an electron spin_exc ===> is the spin of the electron (1 == alpha) (2 == beta) the wave function gets out normalized to unity
norm_out is the sum of the squared of the coefficients on which the excitation has been possible
.. c:var :: ci_dressed_pt2_new_eigenvectors
.. code :: text
double precision, allocatable :: ci_electronic_dressed_pt2_new_energy (N_states)
double precision, allocatable :: ci_dressed_pt2_new_eigenvectors (N_det,N_states)
double precision, allocatable :: ci_dressed_pt2_new_eigenvectors_s2 (N_states)
File: :file: `mrpt_utils.irp.f`
Eigenvectors/values of the CI matrix
.. c:var :: ci_dressed_pt2_new_eigenvectors_s2
.. code :: text
double precision, allocatable :: ci_electronic_dressed_pt2_new_energy (N_states)
double precision, allocatable :: ci_dressed_pt2_new_eigenvectors (N_det,N_states)
double precision, allocatable :: ci_dressed_pt2_new_eigenvectors_s2 (N_states)
File: :file: `mrpt_utils.irp.f`
Eigenvectors/values of the CI matrix
.. c:var :: ci_dressed_pt2_new_energy
.. code :: text
double precision, allocatable :: ci_dressed_pt2_new_energy (N_states)
File: :file: `mrpt_utils.irp.f`
N_states lowest eigenvalues of the CI matrix
.. c:var :: ci_electronic_dressed_pt2_new_energy
.. code :: text
double precision, allocatable :: ci_electronic_dressed_pt2_new_energy (N_states)
double precision, allocatable :: ci_dressed_pt2_new_eigenvectors (N_det,N_states)
double precision, allocatable :: ci_dressed_pt2_new_eigenvectors_s2 (N_states)
File: :file: `mrpt_utils.irp.f`
Eigenvectors/values of the CI matrix
.. c:var :: corr_e_from_1h1p
.. code :: text
double precision, allocatable :: one_anhil_one_creat_inact_virt_bis (n_inact_orb,n_virt_orb,N_det,N_States)
double precision, allocatable :: corr_e_from_1h1p (N_States)
File: :file: `energies_cas.irp.f`
.. c:var :: delta_ij_mrpt
.. code :: text
double precision, allocatable :: delta_ij_mrpt (N_det,N_det,N_states)
double precision, allocatable :: second_order_pt_new (N_states)
double precision, allocatable :: second_order_pt_new_1h (N_states)
double precision, allocatable :: second_order_pt_new_1p (N_states)
double precision, allocatable :: second_order_pt_new_1h1p (N_states)
double precision, allocatable :: second_order_pt_new_2h (N_states)
double precision, allocatable :: second_order_pt_new_2p (N_states)
double precision, allocatable :: second_order_pt_new_1h2p (N_states)
double precision, allocatable :: second_order_pt_new_2h1p (N_states)
double precision, allocatable :: second_order_pt_new_2h2p (N_states)
File: :file: `mrpt_utils.irp.f`
Dressing matrix in N_det basis
.. c:var :: energy_cas_dyall
.. code :: text
double precision, allocatable :: energy_cas_dyall (N_states)
File: :file: `energies_cas.irp.f`
.. c:var :: energy_cas_dyall_no_exchange
.. code :: text
double precision, allocatable :: energy_cas_dyall_no_exchange (N_states)
File: :file: `energies_cas.irp.f`
.. c:var :: fock_core_inactive
.. code :: text
double precision, allocatable :: fock_core_inactive (mo_tot_num)
File: :file: `fock_like_operators.irp.f`
inactive part of the fock operator with contributions only from the inactive
.. c:var :: fock_core_inactive_from_act
.. code :: text
double precision, allocatable :: fock_core_inactive_from_act (mo_tot_num,2,N_states)
File: :file: `fock_like_operators.irp.f`
inactive part of the fock operator with contributions only from the active
.. c:var :: fock_core_inactive_total
.. code :: text
double precision, allocatable :: fock_core_inactive_total (mo_tot_num,2,N_states)
double precision, allocatable :: fock_core_inactive_total_spin_trace (mo_tot_num,N_states)
File: :file: `fock_like_operators.irp.f`
inactive part of the fock operator
.. c:var :: fock_core_inactive_total_spin_trace
.. code :: text
double precision, allocatable :: fock_core_inactive_total (mo_tot_num,2,N_states)
double precision, allocatable :: fock_core_inactive_total_spin_trace (mo_tot_num,N_states)
File: :file: `fock_like_operators.irp.f`
inactive part of the fock operator
.. c:var :: fock_operator_active_from_core_inact
.. code :: text
double precision, allocatable :: fock_operator_active_from_core_inact (mo_tot_num,mo_tot_num)
File: :file: `fock_like_operators.irp.f`
active part of the fock operator with contributions only from the inactive
.. c:var :: fock_virt_from_act
.. code :: text
double precision, allocatable :: fock_virt_from_act (mo_tot_num,2,N_states)
File: :file: `fock_like_operators.irp.f`
virtual part of the fock operator with contributions only from the active
.. c:var :: fock_virt_from_core_inact
.. code :: text
double precision, allocatable :: fock_virt_from_core_inact (mo_tot_num)
File: :file: `fock_like_operators.irp.f`
fock operator for the virtuals that comes from the doubly occupied orbitals
.. c:var :: fock_virt_total
.. code :: text
double precision, allocatable :: fock_virt_total (mo_tot_num,2,N_states)
double precision, allocatable :: fock_virt_total_spin_trace (mo_tot_num,N_states)
File: :file: `fock_like_operators.irp.f`
inactive part of the fock operator
.. c:var :: fock_virt_total_spin_trace
.. code :: text
double precision, allocatable :: fock_virt_total (mo_tot_num,2,N_states)
double precision, allocatable :: fock_virt_total_spin_trace (mo_tot_num,N_states)
File: :file: `fock_like_operators.irp.f`
inactive part of the fock operator
.. c:var :: gen_det_ref_idx
.. code :: text
integer(bit_kind), allocatable :: gen_det_ref_sorted (N_int,2,N_det_generators,2)
integer, allocatable :: gen_det_ref_shortcut (0:N_det_generators,2)
integer, allocatable :: gen_det_ref_version (N_int,N_det_generators,2)
integer, allocatable :: gen_det_ref_idx (N_det_generators,2)
File: :file: `mrpt_dress.irp.f`
.. c:var :: gen_det_ref_shortcut
.. code :: text
integer(bit_kind), allocatable :: gen_det_ref_sorted (N_int,2,N_det_generators,2)
integer, allocatable :: gen_det_ref_shortcut (0:N_det_generators,2)
integer, allocatable :: gen_det_ref_version (N_int,N_det_generators,2)
integer, allocatable :: gen_det_ref_idx (N_det_generators,2)
File: :file: `mrpt_dress.irp.f`
.. c:var :: gen_det_ref_sorted
.. code :: text
integer(bit_kind), allocatable :: gen_det_ref_sorted (N_int,2,N_det_generators,2)
integer, allocatable :: gen_det_ref_shortcut (0:N_det_generators,2)
integer, allocatable :: gen_det_ref_version (N_int,N_det_generators,2)
integer, allocatable :: gen_det_ref_idx (N_det_generators,2)
File: :file: `mrpt_dress.irp.f`
.. c:var :: gen_det_ref_version
.. code :: text
integer(bit_kind), allocatable :: gen_det_ref_sorted (N_int,2,N_det_generators,2)
integer, allocatable :: gen_det_ref_shortcut (0:N_det_generators,2)
integer, allocatable :: gen_det_ref_version (N_int,N_det_generators,2)
integer, allocatable :: gen_det_ref_idx (N_det_generators,2)
File: :file: `mrpt_dress.irp.f`
.. c:var :: give_holes_and_particles_in_active_space
.. code :: text
subroutine give_holes_and_particles_in_active_space(det_1,det_2,n_holes_spin,n_particles_spin,n_holes,n_particles,&
holes_active_list,particles_active_list)
File: :file: `psi_active_prov.irp.f`
returns the holes and particles operators WITHIN THE ACTIVE SPACE that connect det_1 and det_2. By definition, the holes/particles are such that one starts from det_1 and goes to det_2
n_holes is the total number of holes n_particles is the total number of particles n_holes_spin is the number of number of holes per spin (1=alpha, 2=beta) n_particles_spin is the number of number of particles per spin (1=alpha, 2=beta) holes_active_list is the index of the holes per spin, that ranges from 1 to n_act_orb particles_active_list is the index of the particles per spin, that ranges from 1 to n_act_orb
.. c:var :: hmatrix_dressed_pt2_new
.. code :: text
double precision, allocatable :: hmatrix_dressed_pt2_new (N_det,N_det,N_states)
File: :file: `mrpt_utils.irp.f`
.. c:var :: hmatrix_dressed_pt2_new_symmetrized
.. code :: text
double precision, allocatable :: hmatrix_dressed_pt2_new_symmetrized (N_det,N_det,N_states)
File: :file: `mrpt_utils.irp.f`
.. c:var :: one_anhil
.. code :: text
double precision, allocatable :: one_anhil (n_act_orb,2,N_states)
File: :file: `energies_cas.irp.f`
.. c:var :: one_anhil_inact
.. code :: text
double precision, allocatable :: one_anhil_inact (n_inact_orb,n_act_orb,N_States)
File: :file: `energies_cas.irp.f`
.. c:var :: one_anhil_one_creat
.. code :: text
double precision, allocatable :: one_anhil_one_creat (n_act_orb,n_act_orb,2,2,N_States)
File: :file: `energies_cas.irp.f`
.. c:var :: one_anhil_one_creat_inact_virt
.. code :: text
double precision, allocatable :: one_anhil_one_creat_inact_virt (n_inact_orb,n_virt_orb,N_States)
double precision, allocatable :: one_anhil_one_creat_inact_virt_norm (n_inact_orb,n_virt_orb,N_States,2)
File: :file: `energies_cas.irp.f`
.. c:var :: one_anhil_one_creat_inact_virt_bis
.. code :: text
double precision, allocatable :: one_anhil_one_creat_inact_virt_bis (n_inact_orb,n_virt_orb,N_det,N_States)
double precision, allocatable :: corr_e_from_1h1p (N_States)
File: :file: `energies_cas.irp.f`
.. c:var :: one_anhil_one_creat_inact_virt_norm
.. code :: text
double precision, allocatable :: one_anhil_one_creat_inact_virt (n_inact_orb,n_virt_orb,N_States)
double precision, allocatable :: one_anhil_one_creat_inact_virt_norm (n_inact_orb,n_virt_orb,N_States,2)
File: :file: `energies_cas.irp.f`
.. c:var :: one_creat
.. code :: text
double precision, allocatable :: one_creat (n_act_orb,2,N_states)
File: :file: `energies_cas.irp.f`
.. c:var :: one_creat_virt
.. code :: text
double precision, allocatable :: one_creat_virt (n_act_orb,n_virt_orb,N_States)
File: :file: `energies_cas.irp.f`
.. c:var :: psi_active
.. code :: text
integer(bit_kind), allocatable :: psi_active (N_int,2,psi_det_size)
File: :file: `psi_active_prov.irp.f`
active part of psi
.. c:var :: psi_ref_bis_lock
.. code :: text
integer(omp_lock_kind), allocatable :: psi_ref_bis_lock (psi_det_size)
File: :file: `mrpt_dress.irp.f`
Locks on ref determinants to fill delta_ij
.. c:var :: second_order_pt_new
.. code :: text
double precision, allocatable :: delta_ij_mrpt (N_det,N_det,N_states)
double precision, allocatable :: second_order_pt_new (N_states)
double precision, allocatable :: second_order_pt_new_1h (N_states)
double precision, allocatable :: second_order_pt_new_1p (N_states)
double precision, allocatable :: second_order_pt_new_1h1p (N_states)
double precision, allocatable :: second_order_pt_new_2h (N_states)
double precision, allocatable :: second_order_pt_new_2p (N_states)
double precision, allocatable :: second_order_pt_new_1h2p (N_states)
double precision, allocatable :: second_order_pt_new_2h1p (N_states)
double precision, allocatable :: second_order_pt_new_2h2p (N_states)
File: :file: `mrpt_utils.irp.f`
Dressing matrix in N_det basis
.. c:var :: second_order_pt_new_1h
.. code :: text
double precision, allocatable :: delta_ij_mrpt (N_det,N_det,N_states)
double precision, allocatable :: second_order_pt_new (N_states)
double precision, allocatable :: second_order_pt_new_1h (N_states)
double precision, allocatable :: second_order_pt_new_1p (N_states)
double precision, allocatable :: second_order_pt_new_1h1p (N_states)
double precision, allocatable :: second_order_pt_new_2h (N_states)
double precision, allocatable :: second_order_pt_new_2p (N_states)
double precision, allocatable :: second_order_pt_new_1h2p (N_states)
double precision, allocatable :: second_order_pt_new_2h1p (N_states)
double precision, allocatable :: second_order_pt_new_2h2p (N_states)
File: :file: `mrpt_utils.irp.f`
Dressing matrix in N_det basis
.. c:var :: second_order_pt_new_1h1p
.. code :: text
double precision, allocatable :: delta_ij_mrpt (N_det,N_det,N_states)
double precision, allocatable :: second_order_pt_new (N_states)
double precision, allocatable :: second_order_pt_new_1h (N_states)
double precision, allocatable :: second_order_pt_new_1p (N_states)
double precision, allocatable :: second_order_pt_new_1h1p (N_states)
double precision, allocatable :: second_order_pt_new_2h (N_states)
double precision, allocatable :: second_order_pt_new_2p (N_states)
double precision, allocatable :: second_order_pt_new_1h2p (N_states)
double precision, allocatable :: second_order_pt_new_2h1p (N_states)
double precision, allocatable :: second_order_pt_new_2h2p (N_states)
File: :file: `mrpt_utils.irp.f`
Dressing matrix in N_det basis
.. c:var :: second_order_pt_new_1h2p
.. code :: text
double precision, allocatable :: delta_ij_mrpt (N_det,N_det,N_states)
double precision, allocatable :: second_order_pt_new (N_states)
double precision, allocatable :: second_order_pt_new_1h (N_states)
double precision, allocatable :: second_order_pt_new_1p (N_states)
double precision, allocatable :: second_order_pt_new_1h1p (N_states)
double precision, allocatable :: second_order_pt_new_2h (N_states)
double precision, allocatable :: second_order_pt_new_2p (N_states)
double precision, allocatable :: second_order_pt_new_1h2p (N_states)
double precision, allocatable :: second_order_pt_new_2h1p (N_states)
double precision, allocatable :: second_order_pt_new_2h2p (N_states)
File: :file: `mrpt_utils.irp.f`
Dressing matrix in N_det basis
.. c:var :: second_order_pt_new_1p
.. code :: text
double precision, allocatable :: delta_ij_mrpt (N_det,N_det,N_states)
double precision, allocatable :: second_order_pt_new (N_states)
double precision, allocatable :: second_order_pt_new_1h (N_states)
double precision, allocatable :: second_order_pt_new_1p (N_states)
double precision, allocatable :: second_order_pt_new_1h1p (N_states)
double precision, allocatable :: second_order_pt_new_2h (N_states)
double precision, allocatable :: second_order_pt_new_2p (N_states)
double precision, allocatable :: second_order_pt_new_1h2p (N_states)
double precision, allocatable :: second_order_pt_new_2h1p (N_states)
double precision, allocatable :: second_order_pt_new_2h2p (N_states)
File: :file: `mrpt_utils.irp.f`
Dressing matrix in N_det basis
.. c:var :: second_order_pt_new_2h
.. code :: text
double precision, allocatable :: delta_ij_mrpt (N_det,N_det,N_states)
double precision, allocatable :: second_order_pt_new (N_states)
double precision, allocatable :: second_order_pt_new_1h (N_states)
double precision, allocatable :: second_order_pt_new_1p (N_states)
double precision, allocatable :: second_order_pt_new_1h1p (N_states)
double precision, allocatable :: second_order_pt_new_2h (N_states)
double precision, allocatable :: second_order_pt_new_2p (N_states)
double precision, allocatable :: second_order_pt_new_1h2p (N_states)
double precision, allocatable :: second_order_pt_new_2h1p (N_states)
double precision, allocatable :: second_order_pt_new_2h2p (N_states)
File: :file: `mrpt_utils.irp.f`
Dressing matrix in N_det basis
.. c:var :: second_order_pt_new_2h1p
.. code :: text
double precision, allocatable :: delta_ij_mrpt (N_det,N_det,N_states)
double precision, allocatable :: second_order_pt_new (N_states)
double precision, allocatable :: second_order_pt_new_1h (N_states)
double precision, allocatable :: second_order_pt_new_1p (N_states)
double precision, allocatable :: second_order_pt_new_1h1p (N_states)
double precision, allocatable :: second_order_pt_new_2h (N_states)
double precision, allocatable :: second_order_pt_new_2p (N_states)
double precision, allocatable :: second_order_pt_new_1h2p (N_states)
double precision, allocatable :: second_order_pt_new_2h1p (N_states)
double precision, allocatable :: second_order_pt_new_2h2p (N_states)
File: :file: `mrpt_utils.irp.f`
Dressing matrix in N_det basis
.. c:var :: second_order_pt_new_2h2p
.. code :: text
double precision, allocatable :: delta_ij_mrpt (N_det,N_det,N_states)
double precision, allocatable :: second_order_pt_new (N_states)
double precision, allocatable :: second_order_pt_new_1h (N_states)
double precision, allocatable :: second_order_pt_new_1p (N_states)
double precision, allocatable :: second_order_pt_new_1h1p (N_states)
double precision, allocatable :: second_order_pt_new_2h (N_states)
double precision, allocatable :: second_order_pt_new_2p (N_states)
double precision, allocatable :: second_order_pt_new_1h2p (N_states)
double precision, allocatable :: second_order_pt_new_2h1p (N_states)
double precision, allocatable :: second_order_pt_new_2h2p (N_states)
File: :file: `mrpt_utils.irp.f`
Dressing matrix in N_det basis
.. c:var :: second_order_pt_new_2p
.. code :: text
double precision, allocatable :: delta_ij_mrpt (N_det,N_det,N_states)
double precision, allocatable :: second_order_pt_new (N_states)
double precision, allocatable :: second_order_pt_new_1h (N_states)
double precision, allocatable :: second_order_pt_new_1p (N_states)
double precision, allocatable :: second_order_pt_new_1h1p (N_states)
double precision, allocatable :: second_order_pt_new_2h (N_states)
double precision, allocatable :: second_order_pt_new_2p (N_states)
double precision, allocatable :: second_order_pt_new_1h2p (N_states)
double precision, allocatable :: second_order_pt_new_2h1p (N_states)
double precision, allocatable :: second_order_pt_new_2h2p (N_states)
File: :file: `mrpt_utils.irp.f`
Dressing matrix in N_det basis
.. c:var :: three_anhil
.. code :: text
double precision, allocatable :: three_anhil (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)
File: :file: `energies_cas.irp.f`
.. c:var :: three_creat
.. code :: text
double precision, allocatable :: three_creat (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)
File: :file: `energies_cas.irp.f`
.. c:var :: two_anhil
.. code :: text
double precision, allocatable :: two_anhil (n_act_orb,n_act_orb,2,2,N_states)
File: :file: `energies_cas.irp.f`
.. c:var :: two_anhil_one_creat
.. code :: text
double precision, allocatable :: two_anhil_one_creat (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)
File: :file: `energies_cas.irp.f`
.. c:var :: two_creat
.. code :: text
double precision, allocatable :: two_creat (n_act_orb,n_act_orb,2,2,N_states)
File: :file: `energies_cas.irp.f`
.. c:var :: two_creat_one_anhil
.. code :: text
double precision, allocatable :: two_creat_one_anhil (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)
File: :file: `energies_cas.irp.f`
Subroutines / functions
-----------------------
.. c:function :: contrib_1h2p_dm_based
.. code :: text
subroutine contrib_1h2p_dm_based(accu)
File: :file: `density_matrix_based.irp.f`
.. c:function :: contrib_2h1p_dm_based
.. code :: text
subroutine contrib_2h1p_dm_based(accu)
File: :file: `density_matrix_based.irp.f`
.. c:function :: coulomb_value_no_check
.. code :: text
double precision function coulomb_value_no_check(det_in,Nint)
File: :file: `excitations_cas.irp.f`
Computes <i|H|i>
.. c:function :: diag_h_mat_elem_no_elec_check
.. code :: text
double precision function diag_H_mat_elem_no_elec_check(det_in,Nint)
File: :file: `excitations_cas.irp.f`
Computes <i|H|i>
.. c:function :: diag_h_mat_elem_no_elec_check_no_exchange
.. code :: text
double precision function diag_H_mat_elem_no_elec_check_no_exchange(det_in,Nint)
File: :file: `excitations_cas.irp.f`
Computes <i|H|i>
.. c:function :: find_connections_previous
.. code :: text
subroutine find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList)
File: :file: `mrpt_dress.irp.f`
.. c:function :: get_delta_e_dyall
.. code :: text
subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
File: :file: `psi_active_prov.irp.f`
routine that returns the delta_e with the Moller Plesset and Dyall operators
with det_1 being a determinant from the cas, and det_2 being a perturber
Delta_e(det_1,det_2) = sum (hole) epsilon(hole) + sum(part) espilon(part) + delta_e(act)
where hole is necessary in the inactive, part necessary in the virtuals
and delta_e(act) is obtained from the contracted application of the excitation
operator in the active space that lead from det_1 to det_2
.. c:function :: get_delta_e_dyall_general_mp
.. code :: text
subroutine get_delta_e_dyall_general_mp(det_1,det_2,delta_e_final)
File: :file: `psi_active_prov.irp.f`
routine that returns the delta_e with the Moller Plesset and Dyall operators
with det_1 being a determinant from the cas, and det_2 being a perturber
Delta_e(det_1,det_2) = sum (hole) epsilon(hole) + sum(part) espilon(part) + delta_e(act)
where hole is necessary in the inactive, part necessary in the virtuals
and delta_e(act) is obtained as the sum of energies of excitations a la MP
.. c:function :: give_1h1p_contrib
.. code :: text
subroutine give_1h1p_contrib(matrix_1h1p)
File: :file: `new_way.irp.f`
.. c:function :: give_1h1p_only_doubles_spin_cross
.. code :: text
subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p)
File: :file: `new_way.irp.f`
.. c:function :: give_1h1p_sec_order_singles_contrib
.. code :: text
subroutine give_1h1p_sec_order_singles_contrib(matrix_1h1p)
File: :file: `new_way.irp.f`
.. c:function :: give_1h2p_contrib
.. code :: text
subroutine give_1h2p_contrib(matrix_1h2p)
File: :file: `new_way.irp.f`
.. c:function :: give_1h2p_contrib_sec_order
.. code :: text
subroutine give_1h2p_contrib_sec_order(matrix_1h2p)
File: :file: `new_way_second_order_coef.irp.f`
.. c:function :: give_1h2p_new
.. code :: text
subroutine give_1h2p_new(matrix_1h2p)
File: :file: `second_order_new.irp.f`
.. c:function :: give_1p_sec_order_singles_contrib
.. code :: text
subroutine give_1p_sec_order_singles_contrib(matrix_1p)
File: :file: `new_way.irp.f`
.. c:function :: give_2h1p_contrib
.. code :: text
subroutine give_2h1p_contrib(matrix_2h1p)
File: :file: `new_way.irp.f`
.. c:function :: give_2h1p_contrib_sec_order
.. code :: text
subroutine give_2h1p_contrib_sec_order(matrix_2h1p)
File: :file: `new_way_second_order_coef.irp.f`
.. c:function :: give_2h1p_new
.. code :: text
subroutine give_2h1p_new(matrix_2h1p)
File: :file: `second_order_new.irp.f`
.. c:function :: give_2h2p
.. code :: text
subroutine give_2h2p(contrib_2h2p)
File: :file: `give_2h2p.irp.f`
.. c:function :: give_2p_new
.. code :: text
subroutine give_2p_new(matrix_2p)
File: :file: `second_order_new_2p.irp.f`
.. c:function :: give_active_part_determinant
.. code :: text
subroutine give_active_part_determinant(det_in,det_out)
File: :file: `utils_bitmask.irp.f`
.. c:function :: give_core_inactive_part_determinant
.. code :: text
subroutine give_core_inactive_part_determinant(det_in,det_out)
File: :file: `utils_bitmask.irp.f`
.. c:function :: give_holes_in_inactive_space
.. code :: text
subroutine give_holes_in_inactive_space(det_1,n_holes_spin,n_holes,holes_list)
File: :file: `psi_active_prov.irp.f`
returns the holes operators WITHIN THE INACTIVE SPACE that has lead to det_1.
n_holes is the total number of holes n_holes_spin is the number of number of holes per spin (1=alpha, 2=beta) holes_inactive_list is the index of the holes per spin, that ranges from 1 to mo_tot_num
.. c:function :: give_particles_in_virt_space
.. code :: text
subroutine give_particles_in_virt_space(det_1,n_particles_spin,n_particles,particles_list)
File: :file: `psi_active_prov.irp.f`
returns the holes operators WITHIN THE VIRTUAL SPACE that has lead to det_1.
n_particles is the total number of particles n_particles_spin is the number of number of particles per spin (1=alpha, 2=beta) particles_inactive_list is the index of the particles per spin, that ranges from 1 to mo_tot_num
.. c:function :: give_singles_and_partial_doubles_1h1p_contrib
.. code :: text
subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from_1h1p_singles)
File: :file: `energies_cas.irp.f`
.. c:function :: give_virt_part_determinant
.. code :: text
subroutine give_virt_part_determinant(det_in,det_out)
File: :file: `utils_bitmask.irp.f`
.. c:function :: h_apply_mrpt
.. code :: text
subroutine H_apply_mrpt(delta_ij_, Ndet)
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the `` generate_h_apply `` script.
.. c:function :: h_apply_mrpt_1h
.. code :: text
subroutine H_apply_mrpt_1h(delta_ij_, Ndet)
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the `` generate_h_apply `` script.
.. c:function :: h_apply_mrpt_1h1p
.. code :: text
subroutine H_apply_mrpt_1h1p(delta_ij_, Ndet)
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the `` generate_h_apply `` script.
.. c:function :: h_apply_mrpt_1h1p_diexc
.. code :: text
subroutine H_apply_mrpt_1h1p_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
.. c:function :: h_apply_mrpt_1h1p_diexcorg
.. code :: text
subroutine H_apply_mrpt_1h1p_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
.. c:function :: h_apply_mrpt_1h1p_diexcp
.. code :: text
subroutine H_apply_mrpt_1h1p_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
.. c:function :: h_apply_mrpt_1h1p_monoexc
.. code :: text
subroutine H_apply_mrpt_1h1p_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
.. c:function :: h_apply_mrpt_1h2p
.. code :: text
subroutine H_apply_mrpt_1h2p(delta_ij_, Ndet)
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the `` generate_h_apply `` script.
.. c:function :: h_apply_mrpt_1h2p_diexc
.. code :: text
subroutine H_apply_mrpt_1h2p_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
.. c:function :: h_apply_mrpt_1h2p_diexcorg
.. code :: text
subroutine H_apply_mrpt_1h2p_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
.. c:function :: h_apply_mrpt_1h2p_diexcp
.. code :: text
subroutine H_apply_mrpt_1h2p_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
.. c:function :: h_apply_mrpt_1h2p_monoexc
.. code :: text
subroutine H_apply_mrpt_1h2p_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
.. c:function :: h_apply_mrpt_1h_diexc
.. code :: text
subroutine H_apply_mrpt_1h_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
.. c:function :: h_apply_mrpt_1h_diexcorg
.. code :: text
subroutine H_apply_mrpt_1h_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
.. c:function :: h_apply_mrpt_1h_diexcp
.. code :: text
subroutine H_apply_mrpt_1h_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
.. c:function :: h_apply_mrpt_1h_monoexc
.. code :: text
subroutine H_apply_mrpt_1h_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
.. c:function :: h_apply_mrpt_1p
.. code :: text
subroutine H_apply_mrpt_1p(delta_ij_, Ndet)
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the `` generate_h_apply `` script.
.. c:function :: h_apply_mrpt_1p_diexc
.. code :: text
subroutine H_apply_mrpt_1p_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
.. c:function :: h_apply_mrpt_1p_diexcorg
.. code :: text
subroutine H_apply_mrpt_1p_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
.. c:function :: h_apply_mrpt_1p_diexcp
.. code :: text
subroutine H_apply_mrpt_1p_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
.. c:function :: h_apply_mrpt_1p_monoexc
.. code :: text
subroutine H_apply_mrpt_1p_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
.. c:function :: h_apply_mrpt_2h
.. code :: text
subroutine H_apply_mrpt_2h(delta_ij_, Ndet)
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the `` generate_h_apply `` script.
.. c:function :: h_apply_mrpt_2h1p
.. code :: text
subroutine H_apply_mrpt_2h1p(delta_ij_, Ndet)
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the `` generate_h_apply `` script.
.. c:function :: h_apply_mrpt_2h1p_diexc
.. code :: text
subroutine H_apply_mrpt_2h1p_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
.. c:function :: h_apply_mrpt_2h1p_diexcorg
.. code :: text
subroutine H_apply_mrpt_2h1p_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
.. c:function :: h_apply_mrpt_2h1p_diexcp
.. code :: text
subroutine H_apply_mrpt_2h1p_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
.. c:function :: h_apply_mrpt_2h1p_monoexc
.. code :: text
subroutine H_apply_mrpt_2h1p_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
.. c:function :: h_apply_mrpt_2h2p
.. code :: text
subroutine H_apply_mrpt_2h2p(delta_ij_, Ndet)
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the `` generate_h_apply `` script.
.. c:function :: h_apply_mrpt_2h2p_diexc
.. code :: text
subroutine H_apply_mrpt_2h2p_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
.. c:function :: h_apply_mrpt_2h2p_diexcorg
.. code :: text
subroutine H_apply_mrpt_2h2p_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
.. c:function :: h_apply_mrpt_2h2p_diexcp
.. code :: text
subroutine H_apply_mrpt_2h2p_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
.. c:function :: h_apply_mrpt_2h2p_monoexc
.. code :: text
subroutine H_apply_mrpt_2h2p_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
.. c:function :: h_apply_mrpt_2h_diexc
.. code :: text
subroutine H_apply_mrpt_2h_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
.. c:function :: h_apply_mrpt_2h_diexcorg
.. code :: text
subroutine H_apply_mrpt_2h_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
.. c:function :: h_apply_mrpt_2h_diexcp
.. code :: text
subroutine H_apply_mrpt_2h_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
.. c:function :: h_apply_mrpt_2h_monoexc
.. code :: text
subroutine H_apply_mrpt_2h_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
.. c:function :: h_apply_mrpt_2p
.. code :: text
subroutine H_apply_mrpt_2p(delta_ij_, Ndet)
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the `` generate_h_apply `` script.
.. c:function :: h_apply_mrpt_2p_diexc
.. code :: text
subroutine H_apply_mrpt_2p_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
.. c:function :: h_apply_mrpt_2p_diexcorg
.. code :: text
subroutine H_apply_mrpt_2p_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
.. c:function :: h_apply_mrpt_2p_diexcp
.. code :: text
subroutine H_apply_mrpt_2p_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
.. c:function :: h_apply_mrpt_2p_monoexc
.. code :: text
subroutine H_apply_mrpt_2p_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
.. c:function :: h_apply_mrpt_diexc
.. code :: text
subroutine H_apply_mrpt_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
.. c:function :: h_apply_mrpt_diexcorg
.. code :: text
subroutine H_apply_mrpt_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
.. c:function :: h_apply_mrpt_diexcp
.. code :: text
subroutine H_apply_mrpt_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
.. c:function :: h_apply_mrpt_monoexc
.. code :: text
subroutine H_apply_mrpt_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in , delta_ij_, Ndet )
2018-12-18 17:30:16 +01:00
File: :file: `h_apply.irp.f_shell_186`
2018-11-26 13:45:32 +01:00
Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
.. c:function :: i_h_j_dyall
.. code :: text
subroutine i_H_j_dyall(key_i,key_j,Nint,hij)
File: :file: `excitations_cas.irp.f`
Returns <i|H|j> where i and j are determinants
.. c:function :: i_h_j_dyall_no_exchange
.. code :: text
subroutine i_H_j_dyall_no_exchange(key_i,key_j,Nint,hij)
File: :file: `excitations_cas.irp.f`
Returns <i|H|j> where i and j are determinants
.. c:function :: mrpt_dress
.. code :: text
subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,iproc,key_mask)
File: :file: `mrpt_dress.irp.f`
.. c:function :: set_generators_bitmasks_as_holes_and_particles
.. code :: text
subroutine set_generators_bitmasks_as_holes_and_particles
File: :file: `set_as_holes_and_particles.irp.f`
.. c:function :: u0_h_dyall_u0
.. code :: text
subroutine u0_H_dyall_u0(energies,psi_in,psi_in_coef,ndet,dim_psi_in,dim_psi_coef,N_states_in,state_target)
File: :file: `excitations_cas.irp.f`
.. c:function :: u0_h_dyall_u0_no_exchange
.. code :: text
subroutine u0_H_dyall_u0_no_exchange(energies,psi_in,psi_in_coef,ndet,dim_psi_in,dim_psi_coef,N_states_in,state_target)
File: :file: `excitations_cas.irp.f`
2018-11-20 11:33:07 +01:00
