mirror of
https://github.com/LCPQ/quantum_package
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358 lines
8.8 KiB
ReStructuredText
358 lines
8.8 KiB
ReStructuredText
.. _mrcc:
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.. program:: mrcc
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.. default-role:: option
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====
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MRCC
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====
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Multi-Reference Coupled Cluster module:
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#. A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism
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Emmanuel Giner , Grégoire David , Anthony Scemama and Jean Paul Malrieu (2016), in: J. Chem. Phys., 144:6(064101)
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#. Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster
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Yann Garniron , Emmanuel Giner , Jean Paul Malrieu and Anthony Scemama (2017), in: The Journal of Chemical Physics, 146:15(154107)
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Using this module requires to have a selected |CAS-SD| wave function.
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EZFIO parameters
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----------------
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.. option:: lambda_type
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Type of amplitudes used. 0 is defined in ref 2, 1 is defined in ref 1.
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Default: 0
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.. option:: energy
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|MRCC| energy
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.. option:: energy_pt2
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Selected |MRCC| energy, with |PT2| contribution to estimate the complete |MRCC| energy
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.. option:: perturbative_triples
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If `True`, compute the perturbative contribution of the Triples
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Default: true
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Providers
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---------
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.. c:var:: dia_hla_
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.. code:: text
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double precision, allocatable :: hij_cache_ (N_det,Nproc)
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double precision, allocatable :: sij_cache_ (N_det,Nproc)
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double precision, allocatable :: dia_hla_ (N_states,N_det,Nproc)
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double precision, allocatable :: dia_sla_ (N_states,N_det,Nproc)
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integer(bit_kind), allocatable :: sorted_mini (N_int,2,N_det,Nproc)
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integer, allocatable :: excs_ (0:2,2,2,N_det,Nproc)
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integer, allocatable :: idx_buf (N_det,Nproc)
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double precision, allocatable :: phases_ (N_det,Nproc)
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File: :file:`mrcc_routines.irp.f`
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temporay arrays for dress_with_alpha_buffer. Avoids reallocation.
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.. c:var:: dia_sla_
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.. code:: text
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double precision, allocatable :: hij_cache_ (N_det,Nproc)
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double precision, allocatable :: sij_cache_ (N_det,Nproc)
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double precision, allocatable :: dia_hla_ (N_states,N_det,Nproc)
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double precision, allocatable :: dia_sla_ (N_states,N_det,Nproc)
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integer(bit_kind), allocatable :: sorted_mini (N_int,2,N_det,Nproc)
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integer, allocatable :: excs_ (0:2,2,2,N_det,Nproc)
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integer, allocatable :: idx_buf (N_det,Nproc)
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double precision, allocatable :: phases_ (N_det,Nproc)
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File: :file:`mrcc_routines.irp.f`
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temporay arrays for dress_with_alpha_buffer. Avoids reallocation.
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.. c:var:: excs_
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.. code:: text
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double precision, allocatable :: hij_cache_ (N_det,Nproc)
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double precision, allocatable :: sij_cache_ (N_det,Nproc)
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double precision, allocatable :: dia_hla_ (N_states,N_det,Nproc)
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double precision, allocatable :: dia_sla_ (N_states,N_det,Nproc)
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integer(bit_kind), allocatable :: sorted_mini (N_int,2,N_det,Nproc)
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integer, allocatable :: excs_ (0:2,2,2,N_det,Nproc)
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integer, allocatable :: idx_buf (N_det,Nproc)
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double precision, allocatable :: phases_ (N_det,Nproc)
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File: :file:`mrcc_routines.irp.f`
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temporay arrays for dress_with_alpha_buffer. Avoids reallocation.
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.. c:var:: hij_cache_
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.. code:: text
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double precision, allocatable :: hij_cache_ (N_det,Nproc)
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double precision, allocatable :: sij_cache_ (N_det,Nproc)
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double precision, allocatable :: dia_hla_ (N_states,N_det,Nproc)
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double precision, allocatable :: dia_sla_ (N_states,N_det,Nproc)
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integer(bit_kind), allocatable :: sorted_mini (N_int,2,N_det,Nproc)
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integer, allocatable :: excs_ (0:2,2,2,N_det,Nproc)
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integer, allocatable :: idx_buf (N_det,Nproc)
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double precision, allocatable :: phases_ (N_det,Nproc)
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File: :file:`mrcc_routines.irp.f`
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temporay arrays for dress_with_alpha_buffer. Avoids reallocation.
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.. c:var:: idx_buf
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.. code:: text
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double precision, allocatable :: hij_cache_ (N_det,Nproc)
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double precision, allocatable :: sij_cache_ (N_det,Nproc)
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double precision, allocatable :: dia_hla_ (N_states,N_det,Nproc)
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double precision, allocatable :: dia_sla_ (N_states,N_det,Nproc)
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integer(bit_kind), allocatable :: sorted_mini (N_int,2,N_det,Nproc)
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integer, allocatable :: excs_ (0:2,2,2,N_det,Nproc)
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integer, allocatable :: idx_buf (N_det,Nproc)
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double precision, allocatable :: phases_ (N_det,Nproc)
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File: :file:`mrcc_routines.irp.f`
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temporay arrays for dress_with_alpha_buffer. Avoids reallocation.
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.. c:var:: phases_
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.. code:: text
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double precision, allocatable :: hij_cache_ (N_det,Nproc)
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double precision, allocatable :: sij_cache_ (N_det,Nproc)
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double precision, allocatable :: dia_hla_ (N_states,N_det,Nproc)
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double precision, allocatable :: dia_sla_ (N_states,N_det,Nproc)
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integer(bit_kind), allocatable :: sorted_mini (N_int,2,N_det,Nproc)
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integer, allocatable :: excs_ (0:2,2,2,N_det,Nproc)
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integer, allocatable :: idx_buf (N_det,Nproc)
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double precision, allocatable :: phases_ (N_det,Nproc)
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File: :file:`mrcc_routines.irp.f`
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temporay arrays for dress_with_alpha_buffer. Avoids reallocation.
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.. c:var:: psi_ref_detsorted
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.. code:: text
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integer(bit_kind), allocatable :: psi_ref_detsorted (N_int,2,N_det_ref)
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integer, allocatable :: psi_ref_detsorted_idx (N_det_ref)
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File: :file:`mrcc_routines.irp.f`
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.. c:var:: psi_ref_detsorted_idx
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.. code:: text
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integer(bit_kind), allocatable :: psi_ref_detsorted (N_int,2,N_det_ref)
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integer, allocatable :: psi_ref_detsorted_idx (N_det_ref)
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File: :file:`mrcc_routines.irp.f`
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.. c:var:: sij_cache_
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.. code:: text
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double precision, allocatable :: hij_cache_ (N_det,Nproc)
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double precision, allocatable :: sij_cache_ (N_det,Nproc)
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double precision, allocatable :: dia_hla_ (N_states,N_det,Nproc)
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double precision, allocatable :: dia_sla_ (N_states,N_det,Nproc)
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integer(bit_kind), allocatable :: sorted_mini (N_int,2,N_det,Nproc)
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integer, allocatable :: excs_ (0:2,2,2,N_det,Nproc)
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integer, allocatable :: idx_buf (N_det,Nproc)
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double precision, allocatable :: phases_ (N_det,Nproc)
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File: :file:`mrcc_routines.irp.f`
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temporay arrays for dress_with_alpha_buffer. Avoids reallocation.
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.. c:var:: sorted_mini
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.. code:: text
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double precision, allocatable :: hij_cache_ (N_det,Nproc)
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double precision, allocatable :: sij_cache_ (N_det,Nproc)
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double precision, allocatable :: dia_hla_ (N_states,N_det,Nproc)
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double precision, allocatable :: dia_sla_ (N_states,N_det,Nproc)
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integer(bit_kind), allocatable :: sorted_mini (N_int,2,N_det,Nproc)
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integer, allocatable :: excs_ (0:2,2,2,N_det,Nproc)
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integer, allocatable :: idx_buf (N_det,Nproc)
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double precision, allocatable :: phases_ (N_det,Nproc)
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File: :file:`mrcc_routines.irp.f`
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temporay arrays for dress_with_alpha_buffer. Avoids reallocation.
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Subroutines / functions
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-----------------------
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.. c:function:: dress_with_alpha_buffer
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.. code:: text
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subroutine dress_with_alpha_buffer(Nstates, Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
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File: :file:`mrcc_routines.irp.f`
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delta_ij_loc(:,:,1) : dressing column for H delta_ij_loc(:,:,2) : dressing column for S2 i_gen : generator index in psi_det_generators minilist : indices of determinants connected to alpha ( in psi_det ) n_minilist : size of minilist alpha : alpha determinant
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.. c:function:: dress_with_alpha_buffer_neu
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.. code:: text
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subroutine dress_with_alpha_buffer_neu(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
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File: :file:`mrcc_routines.irp.f`
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delta_ij_loc(:,:,1) : dressing column for H delta_ij_loc(:,:,2) : dressing column for S2 i_gen : generator index in psi_det_generators minilist : indices of determinants connected to alpha ( in psi_det ) n_minilist : size of minilist alpha : alpha determinant
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.. c:function:: generator_start
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.. code:: text
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subroutine generator_start(i_gen, iproc, interesting)
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File: :file:`mrcc_routines.irp.f`
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.. c:function:: mrcc
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.. code:: text
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subroutine mrcc
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File: :file:`mrcc.irp.f`
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Multi-reference Coulped Cluster
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.. c:function:: provide_all
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.. code:: text
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subroutine provide_all
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File: :file:`mrcc_slave.irp.f`
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.. c:function:: run_pt2
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.. code:: text
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subroutine run_pt2(N_st,energy)
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File: :file:`mrcc.irp.f`
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.. c:function:: run_w
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.. code:: text
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subroutine run_w
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File: :file:`mrcc_slave.irp.f`
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.. c:function:: shifted_bk_slave
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.. code:: text
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subroutine shifted_bk_slave
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File: :file:`mrcc_slave.irp.f`
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Helper program to compute the dressing in distributed mode.
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