2014-04-17 23:50:51 +02:00
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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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2014-04-18 00:17:22 +02:00
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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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2014-04-17 23:50:51 +02:00
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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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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
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* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
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* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
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2014-05-13 13:57:58 +02:00
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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/BiInts/ao_bi_integrals.irp.f#L1
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>`_
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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/BiInts/ao_bi_integrals.irp.f#L331
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>`_
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Needed to compuet Schwartz inequalities
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`ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L192
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>`_
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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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`compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L148
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>`_
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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/BiInts/ao_bi_integrals.irp.f#L492
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>`_
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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/BiInts/ao_bi_integrals.irp.f#L357
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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/BiInts/ao_bi_integrals.irp.f#L637
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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/BiInts/ao_bi_integrals.irp.f#L581
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>`_
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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/BiInts/ao_bi_integrals.irp.f#L700
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>`_
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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/BiInts/ao_bi_integrals.irp.f#L820
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>`_
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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/BiInts/ao_bi_integrals.irp.f#L874
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>`_
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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/BiInts/ao_bi_integrals.irp.f#L734
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>`_
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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/BiInts/ao_bi_integrals.irp.f#L604
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>`_
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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/BiInts/ao_bi_integrals.irp.f#L936
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>`_
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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/BiInts/ao_bi_integrals.irp.f#L536
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>`_
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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/BiInts/ao_bi_integrals.irp.f#L623
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Returns the upper boundary of the degree of the polynom 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/BiInts/gauss_legendre.irp.f#L20
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Gauss-Legendre
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`gauleg_t2 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L1
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>`_
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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/BiInts/gauss_legendre.irp.f#L2
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>`_
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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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`ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L6
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>`_
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AO integrals
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`bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L17
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>`_
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None
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`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L128
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>`_
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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/BiInts/map_integrals.irp.f#L243
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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/BiInts/map_integrals.irp.f#L33
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>`_
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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/BiInts/map_integrals.irp.f#L51
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>`_
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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/BiInts/map_integrals.irp.f#L84
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>`_
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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/BiInts/map_integrals.irp.f#L120
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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/BiInts/map_integrals.irp.f#L184
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>`_
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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/BiInts/map_integrals.irp.f#L213
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>`_
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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_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L235
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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/BiInts/map_integrals.irp.f#L153
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>`_
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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/BiInts/map_integrals.irp.f#L168
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>`_
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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/BiInts/map_integrals.irp.f#L201
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>`_
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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/BiInts/map_integrals.irp.f#L142
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>`_
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MO integrals
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`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L40
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>`_
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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/BiInts/mo_bi_integrals.irp.f#L300
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>`_
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Transform Bi-electronic integrals <ij|ij> and <ij|ji>
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`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L302
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>`_
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Transform Bi-electronic integrals <ij|ij> and <ij|ji>
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`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L301
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>`_
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Transform Bi-electronic integrals <ij|ij> and <ij|ji>
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`mo_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L21
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>`_
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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/BiInts/mo_bi_integrals.irp.f#L1
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>`_
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Computes an unique index for i,j,k,l integrals
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`ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L73
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>`_
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If <pq|rs> < ao_integrals_threshold, <pq|rs> = 0
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`mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L92
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>`_
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If <ij|kl> < mo_integrals_threshold, <ij|kl> = 0
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`read_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L55
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>`_
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If true, read AO integrals in EZFIO
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`read_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L37
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>`_
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If true, read MO integrals in EZFIO
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`write_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L19
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>`_
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If true, write AO integrals in EZFIO
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`write_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L1
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>`_
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If true, write MO integrals in EZFIO
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