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quantum_package/docs/source/modules/integrals_bielec.rst
Anthony Scemama 2929828ae3 Working on doc
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.. _integrals_bielec:
.. program:: integrals_bielec
.. default-role:: option
================
Integrals_Bielec
================
Here, all two-electron 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 :file:`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 an |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>
EZFIO parameters
----------------
.. option:: disk_access_mo_integrals
Read/Write |MO| integrals from/to disk [ Write | Read | None ]
Default: None
.. option:: disk_access_ao_integrals
Read/Write |AO| integrals from/to disk [ Write | Read | None ]
Default: None
.. option:: ao_integrals_threshold
If | (pq|rs) | < `ao_integrals_threshold` then (pq|rs) is zero
Default: 1.e-15
.. option:: mo_integrals_threshold
If | <ij|kl> | < `mo_integrals_threshold` then <ij|kl> is zero
Default: 1.e-15
.. option:: no_vvvv_integrals
If `True`, computes all integrals except for the integrals having 4 virtual indices
Default: False
.. option:: no_ivvv_integrals
Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual indices and 1 belonging to the core inactive active orbitals
Default: False
.. option:: no_vvv_integrals
Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual orbitals
Default: False
.. option:: do_direct_integrals
Compute integrals on the fly (very slow, only for debugging)
Default: False
Providers
---------
.. c:var:: ao_bielec_integral_schwartz
.. code:: text
double precision, allocatable :: ao_bielec_integral_schwartz (ao_num,ao_num)
File: :file:`ao_bi_integrals.irp.f`
Needed to compute Schwartz inequalities
.. c:var:: ao_bielec_integrals_in_map
.. code:: text
logical :: ao_bielec_integrals_in_map
File: :file:`ao_bi_integrals.irp.f`
Map of Atomic integrals i(r1) j(r2) 1/r12 k(r1) l(r2)
.. c:var:: ao_integrals_cache
.. code:: text
double precision, allocatable :: ao_integrals_cache (0:64*64*64*64)
File: :file:`map_integrals.irp.f`
Cache of AO integrals for fast access
.. c:var:: ao_integrals_cache_max
.. code:: text
integer :: ao_integrals_cache_min
integer :: ao_integrals_cache_max
File: :file:`map_integrals.irp.f`
Min and max values of the AOs for which the integrals are in the cache
.. c:var:: ao_integrals_cache_min
.. code:: text
integer :: ao_integrals_cache_min
integer :: ao_integrals_cache_max
File: :file:`map_integrals.irp.f`
Min and max values of the AOs for which the integrals are in the cache
.. c:var:: ao_integrals_map
.. code:: text
type(map_type) :: ao_integrals_map
File: :file:`map_integrals.irp.f`
AO integrals
.. c:var:: big_array_coulomb_integrals
.. code:: text
double precision, allocatable :: big_array_coulomb_integrals (mo_tot_num,mo_tot_num,mo_tot_num)
double precision, allocatable :: big_array_exchange_integrals (mo_tot_num,mo_tot_num,mo_tot_num)
File: :file:`integrals_3_index.irp.f`
.. c:var:: big_array_exchange_integrals
.. code:: text
double precision, allocatable :: big_array_coulomb_integrals (mo_tot_num,mo_tot_num,mo_tot_num)
double precision, allocatable :: big_array_exchange_integrals (mo_tot_num,mo_tot_num,mo_tot_num)
File: :file:`integrals_3_index.irp.f`
.. c:var:: core_energy
.. code:: text
double precision :: core_energy
File: :file:`core_quantities.irp.f`
.. c:var:: core_fock_operator
.. code:: text
double precision, allocatable :: core_fock_operator (mo_tot_num,mo_tot_num)
File: :file:`core_quantities.irp.f`
this is the contribution to the Fock operator from the core electrons
.. c:var:: gauleg_t2
.. code:: text
double precision, allocatable :: gauleg_t2 (n_pt_max_integrals,n_pt_max_integrals/2)
double precision, allocatable :: gauleg_w (n_pt_max_integrals,n_pt_max_integrals/2)
File: :file:`gauss_legendre.irp.f`
t_w(i,1,k) = w(i) t_w(i,2,k) = t(i)
.. c:var:: gauleg_w
.. code:: text
double precision, allocatable :: gauleg_t2 (n_pt_max_integrals,n_pt_max_integrals/2)
double precision, allocatable :: gauleg_w (n_pt_max_integrals,n_pt_max_integrals/2)
File: :file:`gauss_legendre.irp.f`
t_w(i,1,k) = w(i) t_w(i,2,k) = t(i)
.. c:var:: general_primitive_integral
.. code:: text
double precision function general_primitive_integral(dim, &
P_new,P_center,fact_p,p,p_inv,iorder_p, &
Q_new,Q_center,fact_q,q,q_inv,iorder_q)
File: :file:`ao_bi_integrals.irp.f`
Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
.. c:var:: i_x1_new
.. code:: text
recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt)
File: :file:`ao_bi_integrals.irp.f`
recursive function involved in the bielectronic integral
.. c:var:: i_x1_pol_mult_a1
.. code:: text
recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
File: :file:`ao_bi_integrals.irp.f`
recursive function involved in the bielectronic integral
.. c:var:: i_x1_pol_mult_a2
.. code:: text
recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
File: :file:`ao_bi_integrals.irp.f`
recursive function involved in the bielectronic integral
.. c:var:: i_x1_pol_mult_recurs
.. code:: text
recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
File: :file:`ao_bi_integrals.irp.f`
recursive function involved in the bielectronic integral
.. c:var:: i_x2_new
.. code:: text
recursive subroutine I_x2_new(c,B_10,B_01,B_00,res,n_pt)
File: :file:`ao_bi_integrals.irp.f`
recursive function involved in the bielectronic integral
.. c:var:: i_x2_pol_mult
.. code:: text
recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
File: :file:`ao_bi_integrals.irp.f`
recursive function involved in the bielectronic integral
.. c:var:: insert_into_mo_integrals_map
.. code:: text
subroutine insert_into_mo_integrals_map(n_integrals, &
buffer_i, buffer_values, thr)
File: :file:`map_integrals.irp.f`
Create new entry into MO map, or accumulate in an existing entry
.. c:var:: mo_bielec_integral_jj
.. code:: text
double precision, allocatable :: mo_bielec_integral_jj (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_exchange (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_anti (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals.irp.f`
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
.. c:var:: mo_bielec_integral_jj_anti
.. code:: text
double precision, allocatable :: mo_bielec_integral_jj (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_exchange (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_anti (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals.irp.f`
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
.. c:var:: mo_bielec_integral_jj_anti_from_ao
.. code:: text
double precision, allocatable :: mo_bielec_integral_jj_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_exchange_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_anti_from_ao (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals.irp.f`
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
.. c:var:: mo_bielec_integral_jj_exchange
.. code:: text
double precision, allocatable :: mo_bielec_integral_jj (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_exchange (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_anti (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals.irp.f`
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
.. c:var:: mo_bielec_integral_jj_exchange_from_ao
.. code:: text
double precision, allocatable :: mo_bielec_integral_jj_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_exchange_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_anti_from_ao (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals.irp.f`
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
.. c:var:: mo_bielec_integral_jj_from_ao
.. code:: text
double precision, allocatable :: mo_bielec_integral_jj_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_exchange_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_anti_from_ao (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals.irp.f`
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
.. c:var:: mo_bielec_integral_vv_anti_from_ao
.. code:: text
double precision, allocatable :: mo_bielec_integral_vv_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_vv_exchange_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_vv_anti_from_ao (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals.irp.f`
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
.. c:var:: mo_bielec_integral_vv_exchange_from_ao
.. code:: text
double precision, allocatable :: mo_bielec_integral_vv_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_vv_exchange_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_vv_anti_from_ao (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals.irp.f`
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
.. c:var:: mo_bielec_integral_vv_from_ao
.. code:: text
double precision, allocatable :: mo_bielec_integral_vv_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_vv_exchange_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_vv_anti_from_ao (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals.irp.f`
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
.. c:var:: mo_bielec_integrals_in_map
.. code:: text
logical :: mo_bielec_integrals_in_map
File: :file:`mo_bi_integrals.irp.f`
If True, the map of MO bielectronic integrals is provided
.. c:var:: mo_integrals_cache
.. code:: text
double precision, allocatable :: mo_integrals_cache (0_8:128_8*128_8*128_8*128_8)
File: :file:`map_integrals.irp.f`
Cache of MO integrals for fast access
.. c:var:: mo_integrals_cache_max
.. code:: text
integer*4 :: mo_integrals_cache_min
integer*4 :: mo_integrals_cache_max
integer*8 :: mo_integrals_cache_min_8
integer*8 :: mo_integrals_cache_max_8
File: :file:`map_integrals.irp.f`
Min and max values of the MOs for which the integrals are in the cache
.. c:var:: mo_integrals_cache_max_8
.. code:: text
integer*4 :: mo_integrals_cache_min
integer*4 :: mo_integrals_cache_max
integer*8 :: mo_integrals_cache_min_8
integer*8 :: mo_integrals_cache_max_8
File: :file:`map_integrals.irp.f`
Min and max values of the MOs for which the integrals are in the cache
.. c:var:: mo_integrals_cache_min
.. code:: text
integer*4 :: mo_integrals_cache_min
integer*4 :: mo_integrals_cache_max
integer*8 :: mo_integrals_cache_min_8
integer*8 :: mo_integrals_cache_max_8
File: :file:`map_integrals.irp.f`
Min and max values of the MOs for which the integrals are in the cache
.. c:var:: mo_integrals_cache_min_8
.. code:: text
integer*4 :: mo_integrals_cache_min
integer*4 :: mo_integrals_cache_max
integer*8 :: mo_integrals_cache_min_8
integer*8 :: mo_integrals_cache_max_8
File: :file:`map_integrals.irp.f`
Min and max values of the MOs for which the integrals are in the cache
.. c:var:: mo_integrals_map
.. code:: text
type(map_type) :: mo_integrals_map
File: :file:`map_integrals.irp.f`
MO integrals
.. c:var:: read_ao_integrals
.. code:: text
logical :: read_ao_integrals
logical :: read_mo_integrals
logical :: write_ao_integrals
logical :: write_mo_integrals
File: :file:`read_write.irp.f`
One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
.. c:var:: read_mo_integrals
.. code:: text
logical :: read_ao_integrals
logical :: read_mo_integrals
logical :: write_ao_integrals
logical :: write_mo_integrals
File: :file:`read_write.irp.f`
One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
.. c:var:: write_ao_integrals
.. code:: text
logical :: read_ao_integrals
logical :: read_mo_integrals
logical :: write_ao_integrals
logical :: write_mo_integrals
File: :file:`read_write.irp.f`
One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
.. c:var:: write_mo_integrals
.. code:: text
logical :: read_ao_integrals
logical :: read_mo_integrals
logical :: write_ao_integrals
logical :: write_mo_integrals
File: :file:`read_write.irp.f`
One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
Subroutines / functions
-----------------------
.. c:function:: add_integrals_to_map
.. code:: text
subroutine add_integrals_to_map(mask_ijkl)
File: :file:`mo_bi_integrals.irp.f`
Adds integrals to tha MO map according to some bitmask
.. c:function:: add_integrals_to_map_no_exit_34
.. code:: text
subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
File: :file:`mo_bi_integrals.irp.f`
Adds integrals to tha MO map according to some bitmask
.. c:function:: add_integrals_to_map_three_indices
.. code:: text
subroutine add_integrals_to_map_three_indices(mask_ijk)
File: :file:`mo_bi_integrals.irp.f`
Adds integrals to tha MO map according to some bitmask
.. c:function:: ao_bielec_integral
.. code:: text
double precision function ao_bielec_integral(i,j,k,l)
File: :file:`ao_bi_integrals.irp.f`
integral of the AO basis <ik|jl> or (ij|kl) i(r1) j(r1) 1/r12 k(r2) l(r2)
.. c:function:: ao_bielec_integral_schwartz_accel
.. code:: text
double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
File: :file:`ao_bi_integrals.irp.f`
integral of the AO basis <ik|jl> or (ij|kl) i(r1) j(r1) 1/r12 k(r2) l(r2)
.. c:function:: ao_bielec_integrals_in_map_collector
.. code:: text
subroutine ao_bielec_integrals_in_map_collector(zmq_socket_pull)
File: :file:`ao_bielec_integrals_in_map_slave.irp.f`
Collects results from the AO integral calculation
.. c:function:: ao_bielec_integrals_in_map_slave
.. code:: text
subroutine ao_bielec_integrals_in_map_slave(thread,iproc)
File: :file:`ao_bielec_integrals_in_map_slave.irp.f`
Computes a buffer of integrals
.. c:function:: ao_bielec_integrals_in_map_slave_inproc
.. code:: text
subroutine ao_bielec_integrals_in_map_slave_inproc(i)
File: :file:`ao_bielec_integrals_in_map_slave.irp.f`
Computes a buffer of integrals. i is the ID of the current thread.
.. c:function:: ao_bielec_integrals_in_map_slave_tcp
.. code:: text
subroutine ao_bielec_integrals_in_map_slave_tcp(i)
File: :file:`ao_bielec_integrals_in_map_slave.irp.f`
Computes a buffer of integrals. i is the ID of the current thread.
.. c:function:: ao_l4
.. code:: text
integer function ao_l4(i,j,k,l)
File: :file:`ao_bi_integrals.irp.f`
Computes the product of l values of i,j,k,and l
.. c:function:: bielec_integrals_index
.. code:: text
subroutine bielec_integrals_index(i,j,k,l,i1)
File: :file:`map_integrals.irp.f`
.. c:function:: bielec_integrals_index_reverse
.. code:: text
subroutine bielec_integrals_index_reverse(i,j,k,l,i1)
File: :file:`map_integrals.irp.f`
.. c:function:: clear_ao_map
.. code:: text
subroutine clear_ao_map
File: :file:`map_integrals.irp.f`
Frees the memory of the AO map
.. c:function:: clear_mo_map
.. code:: text
subroutine clear_mo_map
File: :file:`mo_bi_integrals.irp.f`
Frees the memory of the MO map
.. c:function:: compute_ao_bielec_integrals
.. code:: text
subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value)
File: :file:`ao_bi_integrals.irp.f`
Compute AO 1/r12 integrals for all i and fixed j,k,l
.. c:function:: compute_ao_integrals_jl
.. code:: text
subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
File: :file:`ao_bi_integrals.irp.f`
Parallel client for AO integrals
.. c:function:: dump_ao_integrals
.. code:: text
subroutine dump_ao_integrals(filename)
File: :file:`map_integrals.irp.f_template_750`
Save to disk the $ao integrals
.. c:function:: dump_mo_integrals
.. code:: text
subroutine dump_mo_integrals(filename)
File: :file:`map_integrals.irp.f_template_750`
Save to disk the $ao integrals
.. c:function:: eri
.. code:: text
double precision function ERI(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)
File: :file:`ao_bi_integrals.irp.f`
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)
.. c:function:: gauleg
.. code:: text
subroutine gauleg(x1,x2,x,w,n)
File: :file:`gauss_legendre.irp.f`
Gauss-Legendre
.. c:function:: get_ao_bielec_integral
.. code:: text
double precision function get_ao_bielec_integral(i,j,k,l,map) result(result)
File: :file:`map_integrals.irp.f`
Gets one AO bi-electronic integral from the AO map
.. c:function:: get_ao_bielec_integrals
.. code:: text
subroutine get_ao_bielec_integrals(j,k,l,sze,out_val)
File: :file:`map_integrals.irp.f`
Gets multiple AO bi-electronic integral from the AO map . All i are retrieved for j,k,l fixed.
.. c:function:: get_ao_bielec_integrals_non_zero
.. code:: text
subroutine get_ao_bielec_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
File: :file:`map_integrals.irp.f`
Gets multiple AO bi-electronic integral from the AO map . All non-zero i are retrieved for j,k,l fixed.
.. c:function:: get_ao_map_size
.. code:: text
function get_ao_map_size()
File: :file:`map_integrals.irp.f`
Returns the number of elements in the AO map
.. c:function:: get_mo_bielec_integral
.. code:: text
double precision function get_mo_bielec_integral(i,j,k,l,map)
File: :file:`map_integrals.irp.f`
Returns one integral <ij|kl> in the MO basis
.. c:function:: get_mo_bielec_integrals
.. code:: text
subroutine get_mo_bielec_integrals(j,k,l,sze,out_val,map)
File: :file:`map_integrals.irp.f`
Returns multiple integrals <ij|kl> in the MO basis, all i for j,k,l fixed.
.. c:function:: get_mo_bielec_integrals_coulomb_ii
.. code:: text
subroutine get_mo_bielec_integrals_coulomb_ii(k,l,sze,out_val,map)
File: :file:`map_integrals.irp.f`
Returns multiple integrals <ki|li> k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) for k,l fixed.
.. c:function:: get_mo_bielec_integrals_exch_ii
.. code:: text
subroutine get_mo_bielec_integrals_exch_ii(k,l,sze,out_val,map)
File: :file:`map_integrals.irp.f`
Returns multiple integrals <ki|il> k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1) for k,l fixed.
.. c:function:: get_mo_bielec_integrals_ij
.. code:: text
subroutine get_mo_bielec_integrals_ij(k,l,sze,out_array,map)
File: :file:`map_integrals.irp.f`
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.
.. c:function:: get_mo_map_size
.. code:: text
integer*8 function get_mo_map_size()
File: :file:`map_integrals.irp.f`
Return the number of elements in the MO map
.. c:function:: give_polynom_mult_center_x
.. code:: text
subroutine give_polynom_mult_center_x(P_center,Q_center,a_x,d_x,p,q,n_pt_in,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,d,n_pt_out)
File: :file:`ao_bi_integrals.irp.f`
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)
.. c:function:: i_x1_pol_mult
.. code:: text
subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
File: :file:`ao_bi_integrals.irp.f`
recursive function involved in the bielectronic integral
.. c:function:: insert_into_ao_integrals_map
.. code:: text
subroutine insert_into_ao_integrals_map(n_integrals,buffer_i, buffer_values)
File: :file:`map_integrals.irp.f`
Create new entry into AO map
.. c:function:: integrale_new
.. code:: text
subroutine integrale_new(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)
File: :file:`ao_bi_integrals.irp.f`
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)
.. c:function:: load_ao_integrals
.. code:: text
integer function load_ao_integrals(filename)
File: :file:`map_integrals.irp.f_template_750`
Read from disk the $ao integrals
.. c:function:: load_mo_integrals
.. code:: text
integer function load_mo_integrals(filename)
File: :file:`map_integrals.irp.f_template_750`
Read from disk the $ao integrals
.. c:function:: mo_bielec_integral
.. code:: text
double precision function mo_bielec_integral(i,j,k,l)
File: :file:`map_integrals.irp.f`
Returns one integral <ij|kl> in the MO basis
.. c:function:: mo_bielec_integrals_index
.. code:: text
subroutine mo_bielec_integrals_index(i,j,k,l,i1)
File: :file:`mo_bi_integrals.irp.f`
Computes an unique index for i,j,k,l integrals
.. c:function:: n_pt_sup
.. code:: text
integer function n_pt_sup(a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z)
File: :file:`ao_bi_integrals.irp.f`
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)
.. c:function:: provide_all_mo_integrals
.. code:: text
subroutine provide_all_mo_integrals
File: :file:`mo_bi_integrals.irp.f`
.. c:function:: push_integrals
.. code:: text
subroutine push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, task_id)
File: :file:`ao_bielec_integrals_in_map_slave.irp.f`
Push integrals in the push socket
.. c:function:: set_integrals_exchange_jj_into_map
.. code:: text
subroutine set_integrals_exchange_jj_into_map
File: :file:`mo_bi_integrals.irp.f`
.. c:function:: set_integrals_jj_into_map
.. code:: text
subroutine set_integrals_jj_into_map
File: :file:`mo_bi_integrals.irp.f`
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