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.. | ||
ao_bi_integrals.irp.f | ||
ao_bielec_integrals_in_map_slave.irp.f | ||
EZFIO.cfg | ||
four_idx_transform.irp.f | ||
gauss_legendre.irp.f | ||
integrals_3_index.irp.f | ||
map_integrals.irp.f | ||
mo_bi_integrals.irp.f | ||
NEEDED_CHILDREN_MODULES | ||
q_package.ezfio_config | ||
qp_ao_ints.irp.f | ||
read_write.irp.f | ||
README.rst | ||
test_integrals.irp.f | ||
tree_dependency.png |
============= BiInts Module ============= Here, all bi-electronic integrals (:math:`1/r_{12}`) are computed. As they have 4 indices and many are zero, they are stored in a map, as defined in ``Utils/map_module.f90``. To fetch an AO integral, use the ``get_ao_bielec_integral(i,j,k,l,ao_integrals_map)`` function, and to fetch and MO integral, use ``get_mo_bielec_integral(i,j,k,l,mo_integrals_map)`` or ``mo_bielec_integral(i,j,k,l)``. The conventions are: * For AO integrals : (ik|jl) = (11|22) * For MO integrals : <ij|kl> = <12|12> Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_ * `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_ * `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_ Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. `add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L174>`_ Adds integrals to tha MO map according to some bitmask `add_integrals_to_map_no_exit_34 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L795>`_ Adds integrals to tha MO map according to some bitmask `add_integrals_to_map_three_indices <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L480>`_ Adds integrals to tha MO map according to some bitmask `ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1>`_ integral of the AO basis <ik|jl> or (ij|kl) i(r1) j(r1) 1/r12 k(r2) l(r2) `ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L418>`_ Needed to compute Schwartz inequalities `ao_bielec_integral_schwartz_accel <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L106>`_ integral of the AO basis <ik|jl> or (ij|kl) i(r1) j(r1) 1/r12 k(r2) l(r2) `ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L328>`_ Map of Atomic integrals i(r1) j(r2) 1/r12 k(r1) l(r2) `ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L125>`_ Collects results from the AO integral calculation `ao_bielec_integrals_in_map_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L74>`_ Computes a buffer of integrals `ao_bielec_integrals_in_map_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L11>`_ Computes a buffer of integrals. i is the ID of the current thread. `ao_bielec_integrals_in_map_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L1>`_ Computes a buffer of integrals. i is the ID of the current thread. `ao_integrals_cache <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L123>`_ Cache of AO integrals for fast access `ao_integrals_cache_max <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L113>`_ Min and max values of the AOs for which the integrals are in the cache `ao_integrals_cache_min <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L112>`_ Min and max values of the AOs for which the integrals are in the cache `ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L6>`_ AO integrals `ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L25>`_ If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero `ao_l4 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L278>`_ Computes the product of l values of i,j,k,and l `bench_maps <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/test_integrals.irp.f#L1>`_ Performs timing benchmarks on integral access `bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L19>`_ Undocumented `bielec_integrals_index_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L36>`_ Undocumented `big_array_coulomb_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/integrals_3_index.irp.f#L1>`_ Undocumented `big_array_exchange_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/integrals_3_index.irp.f#L2>`_ Undocumented `clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L274>`_ Frees the memory of the AO map `clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1370>`_ Frees the memory of the MO map `compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L289>`_ Compute AO 1/r12 integrals for all i and fixed j,k,l `compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1178>`_ Parallel client for AO integrals `disk_access_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L6>`_ Read/Write AO integrals from/to disk [ Write | Read | None ] `disk_access_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L44>`_ Read/Write MO integrals from/to disk [ Write | Read | None ] `do_direct_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L63>`_ Compute integrals on the fly `dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_717#L3>`_ Save to disk the $ao integrals `dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_717#L137>`_ Save to disk the $ao integrals `eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L581>`_ ATOMIC PRIMTIVE bielectronic integral between the 4 primitives :: primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2) primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2) `four_idx <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/four_idx_transform.irp.f#L1>`_ 4-index transformation from AO to MO integrals `gauleg <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L29>`_ Gauss-Legendre `gauleg_t2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L10>`_ t_w(i,1,k) = w(i) t_w(i,2,k) = t(i) `gauleg_w <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L11>`_ t_w(i,1,k) = w(i) t_w(i,2,k) = t(i) `general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L443>`_ Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives `get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L155>`_ Gets one AO bi-electronic integral from the AO map `get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L195>`_ Gets multiple AO bi-electronic integral from the AO map . All i are retrieved for j,k,l fixed. `get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L223>`_ Gets multiple AO bi-electronic integral from the AO map . All non-zero i are retrieved for j,k,l fixed. `get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L265>`_ Returns the number of elements in the AO map `get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L375>`_ Returns one integral <ij|kl> in the MO basis `get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L421>`_ Returns multiple integrals <ij|kl> in the MO basis, all i for j,k,l fixed. `get_mo_bielec_integrals_coulomb_ii <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L506>`_ Returns multiple integrals <ki|li> k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) for k,l fixed. `get_mo_bielec_integrals_exch_ii <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L539>`_ Returns multiple integrals <ki|il> k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1) for k,l fixed. `get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L452>`_ Returns multiple integrals <ij|kl> in the MO basis, all i(1)j(2) 1/r12 k(1)l(2) i, j for k,l fixed. `get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L573>`_ Return the number of elements in the MO map `give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L795>`_ subroutine that returns the explicit polynom in term of the "t" variable of the following polynomw : I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q) `i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L714>`_ recursive function involved in the bielectronic integral `i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L858>`_ recursive function involved in the bielectronic integral `i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L978>`_ recursive function involved in the bielectronic integral `i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1032>`_ recursive function involved in the bielectronic integral `i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L892>`_ recursive function involved in the bielectronic integral `i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L750>`_ recursive function involved in the bielectronic integral `i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1094>`_ recursive function involved in the bielectronic integral `insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L300>`_ Create new entry into AO map `insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L314>`_ Create new entry into MO map, or accumulate in an existing entry `integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L638>`_ calculate the integral of the polynom :: 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) between ( 0 ; 1) `load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_717#L89>`_ Read from disk the $ao integrals `load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_717#L223>`_ Read from disk the $ao integrals `mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L407>`_ Returns one integral <ij|kl> in the MO basis `mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1342>`_ mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij `mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1344>`_ mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij `mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1061>`_ mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij `mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1343>`_ mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij `mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1060>`_ mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij `mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1059>`_ mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij `mo_bielec_integral_vv_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1194>`_ mo_bielec_integral_vv_from_ao(i,j) = J_ij mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij but only for the virtual orbitals `mo_bielec_integral_vv_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1193>`_ mo_bielec_integral_vv_from_ao(i,j) = J_ij mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij but only for the virtual orbitals `mo_bielec_integral_vv_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1192>`_ mo_bielec_integral_vv_from_ao(i,j) = J_ij mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij but only for the virtual orbitals `mo_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L22>`_ If True, the map of MO bielectronic integrals is provided `mo_bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1>`_ Computes an unique index for i,j,k,l integrals `mo_integrals_cache <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L341>`_ Cache of MO integrals for fast access `mo_integrals_cache_max <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L331>`_ Min and max values of the MOs for which the integrals are in the cache `mo_integrals_cache_min <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L330>`_ Min and max values of the MOs for which the integrals are in the cache `mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L287>`_ MO integrals `mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L120>`_ If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero `n_pt_max_integrals_16 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L1>`_ Aligned n_pt_max_integrals `n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L781>`_ Returns the upper boundary of the degree of the polynomial involved in the bielctronic integral : Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z) `no_ivvv_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L101>`_ Can be switched on only if no_vvvv_integrals is True, then do not computes the integrals having 3 virtual index and 1 belonging to the core inactive active orbitals `no_vvv_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L82>`_ Can be switched on only if no_vvvv_integrals is True, then do not computes the integrals having 3 virtual orbitals `no_vvvv_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L139>`_ If True, computes all integrals except for the integrals having 4 virtual index `provide_all_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1382>`_ Undocumented `push_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L21>`_ Push integrals in the push socket `qp_ao_ints <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/qp_ao_ints.irp.f#L1>`_ Increments a running calculation to compute AO integrals `read_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/read_write.irp.f#L1>`_ One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals `read_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/read_write.irp.f#L2>`_ One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals `set_integrals_exchange_jj_into_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L152>`_ Undocumented `set_integrals_jj_into_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L130>`_ Undocumented `write_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/read_write.irp.f#L3>`_ One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals `write_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/read_write.irp.f#L4>`_ One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals