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221 lines
11 KiB
ReStructuredText
221 lines
11 KiB
ReStructuredText
=============
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BiInts Module
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=============
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Here, all bi-electronic integrals (:math:`1/r_{12}`) are computed. As they have
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4 indices and many are zero, they are stored in a map, as defined in
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``Utils/map_module.f90``. To fetch an AO integral, use the
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``get_ao_bielec_integral(i,j,k,l,ao_integrals_map)`` function, and to fetch and
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MO integral, use ``get_mo_bielec_integral(i,j,k,l,mo_integrals_map)`` or
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``mo_bielec_integral(i,j,k,l)``.
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Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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.. image:: tree_dependancy.png
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* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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`ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1>`_
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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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`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L489>`_
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Needed to compute Schwartz inequalities
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`ao_bielec_integral_schwartz_accel <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L107>`_
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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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`ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L322>`_
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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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`ao_l4 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L279>`_
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Computes the product of l values of i,j,k,and l
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`compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L290>`_
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Compute AO 1/r12 integrals for all i and fixed j,k,l
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`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L652>`_
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ATOMIC PRIMTIVE bielectronic 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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`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L514>`_
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Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
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`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L850>`_
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subroutine that returns the explicit polynom in term of the "t"
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variable of the following polynomw :
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I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
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`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L771>`_
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recursive function involved in the bielectronic integral
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`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L913>`_
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recursive function involved in the bielectronic integral
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`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1033>`_
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recursive function involved in the bielectronic integral
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`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1087>`_
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recursive function involved in the bielectronic integral
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`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L947>`_
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recursive function involved in the bielectronic integral
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`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L806>`_
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recursive function involved in the bielectronic integral
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`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1149>`_
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recursive function involved in the bielectronic integral
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`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L697>`_
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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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`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L836>`_
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Returns the upper boundary of the degree of the polynomial involved in the
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bielctronic integral :
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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)
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`gauleg <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L29>`_
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Gauss-Legendre
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`gauleg_t2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L10>`_
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t_w(i,1,k) = w(i)
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t_w(i,2,k) = t(i)
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`gauleg_w <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L11>`_
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t_w(i,1,k) = w(i)
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t_w(i,2,k) = t(i)
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`n_pt_max_integrals_16 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L1>`_
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Aligned n_pt_max_integrals
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`ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L6>`_
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AO integrals
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`bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L19>`_
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Undocumented
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`bielec_integrals_index_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L36>`_
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Undocumented
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`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L223>`_
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Frees the memory of the AO map
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`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L399>`_
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Frees the memory of the MO map
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`get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L113>`_
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Gets one AO bi-electronic integral from the AO map
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`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L137>`_
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Gets multiple AO bi-electronic integral from the AO map .
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All i are retrieved for j,k,l fixed.
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`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L172>`_
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Gets multiple AO bi-electronic integral from the AO map .
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All non-zero i are retrieved for j,k,l fixed.
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`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L214>`_
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Returns the number of elements in the AO map
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`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L281>`_
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Returns one integral <ij|kl> in the MO basis
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`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L310>`_
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Returns multiple integrals <ij|kl> in the MO basis, all
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i for j,k,l fixed.
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`get_mo_bielec_integrals_existing_ik <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L341>`_
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Returns multiple integrals <ij|kl> in the MO basis, all
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i(1)j(1) 1/r12 k(2)l(2)
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i for j,k,l fixed.
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`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L391>`_
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Return the number of elements in the MO map
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`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L250>`_
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Create new entry into AO map
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`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L265>`_
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Create new entry into MO map, or accumulate in an existing entry
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`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L298>`_
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Returns one integral <ij|kl> in the MO basis
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`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L237>`_
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MO integrals
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`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L42>`_
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Adds integrals to tha MO map according to some bitmask
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`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L465>`_
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mo_bielec_integral_jj(i,j) = J_ij
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mo_bielec_integral_jj_exchange(i,j) = K_ij
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mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
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`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L467>`_
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mo_bielec_integral_jj(i,j) = J_ij
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mo_bielec_integral_jj_exchange(i,j) = K_ij
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mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
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`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L327>`_
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mo_bielec_integral_jj_from_ao(i,j) = J_ij
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mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
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mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
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`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L466>`_
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mo_bielec_integral_jj(i,j) = J_ij
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mo_bielec_integral_jj_exchange(i,j) = K_ij
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mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
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`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L326>`_
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mo_bielec_integral_jj_from_ao(i,j) = J_ij
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mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
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mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
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`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L325>`_
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mo_bielec_integral_jj_from_ao(i,j) = J_ij
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mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
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mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
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`mo_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L22>`_
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If True, the map of MO bielectronic integrals is provided
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`mo_bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1>`_
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Computes an unique index for i,j,k,l integrals
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`read_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/read_write.irp.f#L1>`_
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One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
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`read_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/read_write.irp.f#L2>`_
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One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
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`write_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/read_write.irp.f#L3>`_
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One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
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`write_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/read_write.irp.f#L4>`_
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One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
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