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902 lines
17 KiB
ReStructuredText
902 lines
17 KiB
ReStructuredText
.. _module_ao_two_e_erf_ints:
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.. program:: ao_two_e_erf_ints
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.. default-role:: option
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======================
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ao_two_e_erf_ints
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======================
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Here, all two-electron integrals (:math:`erf(\mu r_{12})/r_{12}`) are computed.
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As they have 4 indices and many are zero, they are stored in a map, as defined
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in :file:`utils/map_module.f90`.
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The main parameter of this module is :option:`ao_two_e_erf_ints mu_erf` which is the range-separation parameter.
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To fetch an |AO| integral, use the
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`get_ao_two_e_integral_erf(i,j,k,l,ao_integrals_erf_map)` function.
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The conventions are:
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* For |AO| integrals : (ij|kl) = (11|22) = <ik|jl> = <12|12>
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EZFIO parameters
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----------------
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.. option:: io_ao_two_e_integrals_erf
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Read/Write |AO| integrals with the long range interaction from/to disk [ Write | Read | None ]
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Default: None
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.. option:: mu_erf
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cutting of the interaction in the range separated model
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Default: 0.5
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Providers
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---------
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.. c:var:: ao_integrals_erf_cache
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File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_integrals_erf_cache (0:64*64*64*64)
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Cache of |AO| integrals for fast access
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_erf_cache_min`
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* :c:data:`ao_integrals_erf_map`
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* :c:data:`ao_two_e_integrals_erf_in_map`
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.. c:var:: ao_integrals_erf_cache_max
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File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
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.. code:: fortran
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integer :: ao_integrals_erf_cache_min
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integer :: ao_integrals_erf_cache_max
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Min and max values of the AOs for which the integrals are in the cache
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_erf_cache`
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.. c:var:: ao_integrals_erf_cache_min
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File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
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.. code:: fortran
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integer :: ao_integrals_erf_cache_min
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integer :: ao_integrals_erf_cache_max
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Min and max values of the AOs for which the integrals are in the cache
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_erf_cache`
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.. c:var:: ao_integrals_erf_map
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File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
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.. code:: fortran
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type(map_type) :: ao_integrals_erf_map
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|AO| integrals
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_erf_cache`
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* :c:data:`ao_two_e_integrals_erf_in_map`
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* :c:data:`mo_two_e_int_erf_jj_from_ao`
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.. c:var:: ao_two_e_integral_erf_schwartz
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File : :file:`ao_two_e_erf_ints/providers_ao_erf.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_two_e_integral_erf_schwartz (ao_num,ao_num)
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Needed to compute Schwartz inequalities
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalized_ordered_transp`
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* :c:data:`ao_expo_ordered_transp`
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* :c:data:`ao_nucl`
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* :c:data:`ao_num`
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* :c:data:`ao_power`
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* :c:data:`ao_prim_num`
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* :c:data:`n_pt_max_integrals`
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* :c:data:`nucl_coord`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`mo_two_e_int_erf_jj_from_ao`
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.. c:var:: ao_two_e_integrals_erf_in_map
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File : :file:`ao_two_e_erf_ints/providers_ao_erf.irp.f`
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.. code:: fortran
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logical :: ao_two_e_integrals_erf_in_map
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Map of Atomic integrals
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i(r1) j(r2) 1/r12 k(r1) l(r2)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalized_ordered_transp`
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* :c:data:`ao_expo_ordered_transp`
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* :c:data:`ao_integrals_erf_map`
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* :c:data:`ao_nucl`
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* :c:data:`ao_num`
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* :c:data:`ao_power`
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* :c:data:`ao_prim_num`
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* :c:data:`ezfio_filename`
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* :c:data:`io_ao_two_e_integrals_erf`
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* :c:data:`n_pt_max_integrals`
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* :c:data:`nproc`
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* :c:data:`nucl_coord`
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* :c:data:`read_ao_two_e_integrals_erf`
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* :c:data:`zmq_context`
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* :c:data:`zmq_socket_pull_tcp_address`
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* :c:data:`zmq_state`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_erf_cache`
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* :c:data:`mo_two_e_int_erf_jj_from_ao`
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* :c:data:`mo_two_e_integrals_erf_in_map`
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.. c:function:: general_primitive_integral_erf:
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File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
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.. code:: fortran
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double precision function general_primitive_integral_erf(dim, &
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P_new,P_center,fact_p,p,p_inv,iorder_p, &
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Q_new,Q_center,fact_q,q,q_inv,iorder_q)
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Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mu_erf`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`add_poly_multiply`
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* :c:func:`give_polynom_mult_center_x`
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* :c:func:`multiply_poly`
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Subroutines / functions
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-----------------------
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.. c:function:: ao_two_e_integral_erf:
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File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
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.. code:: fortran
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double precision function ao_two_e_integral_erf(i,j,k,l)
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integral of the AO basis <ik|jl> or (ij|kl)
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i(r1) j(r1) 1/r12 k(r2) l(r2)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_pt_max_integrals`
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* :c:data:`ao_coef_normalized_ordered_transp`
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* :c:data:`ao_power`
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* :c:data:`ao_expo_ordered_transp`
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* :c:data:`ao_prim_num`
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* :c:data:`ao_nucl`
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* :c:data:`nucl_coord`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`give_explicit_poly_and_gaussian`
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.. c:function:: ao_two_e_integral_schwartz_accel_erf:
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File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
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.. code:: fortran
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double precision function ao_two_e_integral_schwartz_accel_erf(i,j,k,l)
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integral of the AO basis <ik|jl> or (ij|kl)
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i(r1) j(r1) 1/r12 k(r2) l(r2)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_pt_max_integrals`
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* :c:data:`ao_integrals_threshold`
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* :c:data:`ao_coef_normalized_ordered_transp`
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* :c:data:`ao_power`
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* :c:data:`ao_expo_ordered_transp`
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* :c:data:`ao_prim_num`
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* :c:data:`ao_nucl`
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* :c:data:`nucl_coord`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`give_explicit_poly_and_gaussian`
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.. c:function:: ao_two_e_integrals_erf_in_map_collector:
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File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f`
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.. code:: fortran
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subroutine ao_two_e_integrals_erf_in_map_collector(zmq_socket_pull)
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Collects results from the AO integral calculation
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_erf_map`
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* :c:data:`ao_num`
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Called by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_two_e_integrals_erf_in_map`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`end_zmq_to_qp_run_socket`
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* :c:func:`insert_into_ao_integrals_erf_map`
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.. c:function:: ao_two_e_integrals_erf_in_map_slave:
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File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f`
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.. code:: fortran
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subroutine ao_two_e_integrals_erf_in_map_slave(thread,iproc)
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Computes a buffer of integrals
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`ao_two_e_integrals_erf_in_map_slave_inproc`
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* :c:func:`ao_two_e_integrals_erf_in_map_slave_tcp`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`compute_ao_integrals_erf_jl`
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* :c:func:`end_zmq_push_socket`
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* :c:func:`end_zmq_to_qp_run_socket`
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* :c:func:`push_integrals`
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.. c:function:: ao_two_e_integrals_erf_in_map_slave_inproc:
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File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f`
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.. code:: fortran
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subroutine ao_two_e_integrals_erf_in_map_slave_inproc(i)
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Computes a buffer of integrals. i is the ID of the current thread.
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Called by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_two_e_integrals_erf_in_map`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`ao_two_e_integrals_erf_in_map_slave`
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.. c:function:: ao_two_e_integrals_erf_in_map_slave_tcp:
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File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f`
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.. code:: fortran
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subroutine ao_two_e_integrals_erf_in_map_slave_tcp(i)
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Computes a buffer of integrals. i is the ID of the current thread.
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`ao_two_e_integrals_erf_in_map_slave`
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.. c:function:: clear_ao_erf_map:
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File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
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.. code:: fortran
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subroutine clear_ao_erf_map
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Frees the memory of the |AO| map
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_erf_map`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`map_deinit`
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.. c:function:: compute_ao_integrals_erf_jl:
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File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
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.. code:: fortran
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subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value)
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Parallel client for AO integrals
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_overlap_abs`
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* :c:data:`ao_num`
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* :c:data:`ao_integrals_threshold`
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* :c:data:`ao_two_e_integral_erf_schwartz`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`ao_two_e_integrals_erf_in_map_slave`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`two_e_integrals_index`
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.. c:function:: compute_ao_two_e_integrals_erf:
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File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
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.. code:: fortran
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subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value)
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Compute AO 1/r12 integrals for all i and fixed j,k,l
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_overlap_abs`
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* :c:data:`ao_num`
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* :c:data:`ao_two_e_integral_erf_schwartz`
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Called by:
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.. hlist::
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:columns: 3
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* :c:data:`mo_two_e_int_erf_jj_from_ao`
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.. c:function:: dump_ao_integrals_erf:
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File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
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.. code:: fortran
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subroutine dump_ao_integrals_erf(filename)
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Save to disk the |AO| erf integrals
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_erf_map`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`ezfio_set_work_empty`
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.. c:function:: eri_erf:
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File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
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.. code:: fortran
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double precision function ERI_erf(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z)
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ATOMIC PRIMTIVE two-electron integral between the 4 primitives ::
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primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
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primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
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primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2)
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primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mu_erf`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`integrale_new_erf`
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.. c:function:: get_ao_erf_map_size:
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File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
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.. code:: fortran
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function get_ao_erf_map_size()
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Returns the number of elements in the |AO| map
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_erf_map`
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.. c:function:: get_ao_two_e_integral_erf:
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File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
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.. code:: fortran
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double precision function get_ao_two_e_integral_erf(i,j,k,l,map) result(result)
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Gets one |AO| two-electron integral from the |AO| map
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_erf_cache_min`
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* :c:data:`ao_overlap_abs`
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* :c:data:`ao_integrals_threshold`
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* :c:data:`ao_integrals_erf_cache`
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* :c:data:`ao_two_e_integral_erf_schwartz`
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* :c:data:`ao_two_e_integrals_erf_in_map`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`map_get`
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* :c:func:`two_e_integrals_index`
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.. c:function:: get_ao_two_e_integrals_erf:
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File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
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.. code:: fortran
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subroutine get_ao_two_e_integrals_erf(j,k,l,sze,out_val)
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Gets multiple |AO| two-electron integral from the |AO| map .
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All i are retrieved for j,k,l fixed.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_erf_map`
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* :c:data:`ao_overlap_abs`
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* :c:data:`ao_integrals_threshold`
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* :c:data:`ao_two_e_integrals_erf_in_map`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`add_integrals_to_map_erf`
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.. c:function:: get_ao_two_e_integrals_erf_non_zero:
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File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
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.. code:: fortran
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subroutine get_ao_two_e_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
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Gets multiple |AO| two-electron integrals from the |AO| map .
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All non-zero i are retrieved for j,k,l fixed.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_erf_map`
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* :c:data:`ao_overlap_abs`
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* :c:data:`ao_integrals_threshold`
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* :c:data:`ao_two_e_integral_erf_schwartz`
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* :c:data:`ao_two_e_integrals_erf_in_map`
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Called by:
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.. hlist::
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:columns: 3
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* :c:data:`mo_two_e_int_erf_jj_from_ao`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`map_get`
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* :c:func:`two_e_integrals_index`
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.. c:function:: insert_into_ao_integrals_erf_map:
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File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
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.. code:: fortran
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subroutine insert_into_ao_integrals_erf_map(n_integrals,buffer_i, buffer_values)
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Create new entry into |AO| map
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_erf_map`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`ao_two_e_integrals_erf_in_map_collector`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`map_append`
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.. c:function:: integrale_new_erf:
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File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
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.. code:: fortran
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subroutine integrale_new_erf(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt)
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calculate the integral of the polynom ::
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I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
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between ( 0 ; 1)
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Needs:
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.. hlist::
|
|
:columns: 3
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* :c:data:`mu_erf`
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* :c:data:`n_pt_max_integrals`
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* :c:data:`gauleg_t2`
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Called by:
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.. hlist::
|
|
:columns: 3
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* :c:func:`eri_erf`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`i_x1_new`
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.. c:function:: load_ao_integrals_erf:
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File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
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.. code:: fortran
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integer function load_ao_integrals_erf(filename)
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Read from disk the |AO| erf integrals
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Needs:
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|
|
.. hlist::
|
|
:columns: 3
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|
* :c:data:`ao_integrals_erf_map`
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Calls:
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|
.. hlist::
|
|
:columns: 3
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* :c:func:`cache_map_reallocate`
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* :c:func:`map_deinit`
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* :c:func:`map_sort`
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.. c:function:: save_erf_two_e_integrals_ao:
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File : :file:`ao_two_e_erf_ints/routines_save_integrals_erf.irp.f`
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.. code:: fortran
|
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|
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subroutine save_erf_two_e_integrals_ao
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Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_erf_map`
|
|
* :c:data:`ezfio_filename`
|
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* :c:data:`ao_two_e_integrals_erf_in_map`
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|
|
Called by:
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|
.. hlist::
|
|
:columns: 3
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|
|
* :c:func:`routine`
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Calls:
|
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|
.. hlist::
|
|
:columns: 3
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|
* :c:func:`ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf`
|
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* :c:func:`ezfio_set_work_empty`
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* :c:func:`map_save_to_disk`
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.. c:function:: save_erf_two_e_ints_ao_into_ints_ao:
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File : :file:`ao_two_e_erf_ints/routines_save_integrals_erf.irp.f`
|
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|
.. code:: fortran
|
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|
|
subroutine save_erf_two_e_ints_ao_into_ints_ao
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Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_erf_map`
|
|
* :c:data:`ezfio_filename`
|
|
* :c:data:`ao_two_e_integrals_erf_in_map`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ezfio_set_ao_two_e_ints_io_ao_two_e_integrals`
|
|
* :c:func:`ezfio_set_work_empty`
|
|
* :c:func:`map_save_to_disk`
|
|
|