mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 03:23:29 +01:00
904 lines
17 KiB
ReStructuredText
904 lines
17 KiB
ReStructuredText
.. _module_ao_two_e_erf_ints:
|
|
|
|
.. program:: ao_two_e_erf_ints
|
|
|
|
.. default-role:: option
|
|
|
|
======================
|
|
ao_two_e_erf_ints
|
|
======================
|
|
|
|
Here, all two-electron integrals (:math:`erf(\mu r_{12})/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`.
|
|
|
|
The main parameter of this module is :option:`ao_two_e_erf_ints mu_erf` which is the range-separation parameter.
|
|
|
|
To fetch an |AO| integral, use the
|
|
`get_ao_two_e_integral_erf(i,j,k,l,ao_integrals_erf_map)` function.
|
|
|
|
|
|
The conventions are:
|
|
* For |AO| integrals : (ij|kl) = (11|22) = <ik|jl> = <12|12>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
EZFIO parameters
|
|
----------------
|
|
|
|
.. option:: io_ao_two_e_integrals_erf
|
|
|
|
Read/Write |AO| integrals with the long range interaction from/to disk [ Write | Read | None ]
|
|
|
|
Default: None
|
|
|
|
.. option:: mu_erf
|
|
|
|
cutting of the interaction in the range separated model
|
|
|
|
Default: 0.5
|
|
|
|
|
|
Providers
|
|
---------
|
|
|
|
.. c:var:: ao_integrals_erf_cache
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: ao_integrals_erf_cache (0:64*64*64*64)
|
|
|
|
|
|
Cache of |AO| integrals for fast access
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_erf_cache_min`
|
|
* :c:data:`ao_integrals_erf_map`
|
|
* :c:data:`ao_two_e_integrals_erf_in_map`
|
|
|
|
|
|
|
|
.. c:var:: ao_integrals_erf_cache_max
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: ao_integrals_erf_cache_min
|
|
integer :: ao_integrals_erf_cache_max
|
|
|
|
|
|
Min and max values of the AOs for which the integrals are in the cache
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_erf_cache`
|
|
|
|
|
|
.. c:var:: ao_integrals_erf_cache_min
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: ao_integrals_erf_cache_min
|
|
integer :: ao_integrals_erf_cache_max
|
|
|
|
|
|
Min and max values of the AOs for which the integrals are in the cache
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_erf_cache`
|
|
|
|
|
|
.. c:var:: ao_integrals_erf_map
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
type(map_type) :: ao_integrals_erf_map
|
|
|
|
|
|
|AO| integrals
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_erf_cache`
|
|
* :c:data:`ao_two_e_integrals_erf_in_map`
|
|
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
|
|
|
|
|
.. c:var:: ao_two_e_integral_erf_schwartz
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/providers_ao_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: ao_two_e_integral_erf_schwartz (ao_num,ao_num)
|
|
|
|
|
|
Needed to compute Schwartz inequalities
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_coef_normalized_ordered_transp`
|
|
* :c:data:`ao_expo_ordered_transp`
|
|
* :c:data:`ao_nucl`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_power`
|
|
* :c:data:`ao_prim_num`
|
|
* :c:data:`mu_erf`
|
|
* :c:data:`n_pt_max_integrals`
|
|
* :c:data:`nucl_coord`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
|
|
|
|
|
.. c:var:: ao_two_e_integrals_erf_in_map
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/providers_ao_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
logical :: ao_two_e_integrals_erf_in_map
|
|
|
|
|
|
Map of Atomic integrals
|
|
i(r1) j(r2) 1/r12 k(r1) l(r2)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_coef_normalized_ordered_transp`
|
|
* :c:data:`ao_expo_ordered_transp`
|
|
* :c:data:`ao_integrals_erf_map`
|
|
* :c:data:`ao_nucl`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_power`
|
|
* :c:data:`ao_prim_num`
|
|
* :c:data:`ezfio_filename`
|
|
* :c:data:`io_ao_two_e_integrals_erf`
|
|
* :c:data:`mu_erf`
|
|
* :c:data:`n_pt_max_integrals`
|
|
* :c:data:`nproc`
|
|
* :c:data:`nucl_coord`
|
|
* :c:data:`read_ao_two_e_integrals_erf`
|
|
* :c:data:`zmq_context`
|
|
* :c:data:`zmq_socket_pull_tcp_address`
|
|
* :c:data:`zmq_state`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_erf_cache`
|
|
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
|
* :c:data:`mo_two_e_integrals_erf_in_map`
|
|
|
|
|
|
.. c:function:: general_primitive_integral_erf:
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision function general_primitive_integral_erf(dim, &
|
|
P_new,P_center,fact_p,p,p_inv,iorder_p, &
|
|
Q_new,Q_center,fact_q,q,q_inv,iorder_q)
|
|
|
|
|
|
Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mu_erf`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`add_poly_multiply`
|
|
* :c:func:`give_polynom_mult_center_x`
|
|
* :c:func:`multiply_poly`
|
|
|
|
|
|
|
|
Subroutines / functions
|
|
-----------------------
|
|
|
|
.. c:function:: ao_two_e_integral_erf:
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision function ao_two_e_integral_erf(i,j,k,l)
|
|
|
|
|
|
integral of the AO basis <ik|jl> or (ij|kl)
|
|
i(r1) j(r1) 1/r12 k(r2) l(r2)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_coef_normalized_ordered_transp`
|
|
* :c:data:`ao_expo_ordered_transp`
|
|
* :c:data:`ao_nucl`
|
|
* :c:data:`ao_power`
|
|
* :c:data:`ao_prim_num`
|
|
* :c:data:`mu_erf`
|
|
* :c:data:`n_pt_max_integrals`
|
|
* :c:data:`nucl_coord`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`give_explicit_poly_and_gaussian`
|
|
|
|
|
|
.. c:function:: ao_two_e_integral_schwartz_accel_erf:
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision function ao_two_e_integral_schwartz_accel_erf(i,j,k,l)
|
|
|
|
|
|
integral of the AO basis <ik|jl> or (ij|kl)
|
|
i(r1) j(r1) 1/r12 k(r2) l(r2)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_coef_normalized_ordered_transp`
|
|
* :c:data:`ao_expo_ordered_transp`
|
|
* :c:data:`ao_integrals_threshold`
|
|
* :c:data:`ao_nucl`
|
|
* :c:data:`ao_power`
|
|
* :c:data:`ao_prim_num`
|
|
* :c:data:`n_pt_max_integrals`
|
|
* :c:data:`nucl_coord`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`give_explicit_poly_and_gaussian`
|
|
|
|
|
|
.. c:function:: ao_two_e_integrals_erf_in_map_collector:
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine ao_two_e_integrals_erf_in_map_collector(zmq_socket_pull)
|
|
|
|
|
|
Collects results from the AO integral calculation
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_erf_map`
|
|
* :c:data:`ao_num`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_two_e_integrals_erf_in_map`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`end_zmq_to_qp_run_socket`
|
|
* :c:func:`insert_into_ao_integrals_erf_map`
|
|
|
|
|
|
.. c:function:: ao_two_e_integrals_erf_in_map_slave:
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine ao_two_e_integrals_erf_in_map_slave(thread,iproc)
|
|
|
|
|
|
Computes a buffer of integrals
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ao_two_e_integrals_erf_in_map_slave_inproc`
|
|
* :c:func:`ao_two_e_integrals_erf_in_map_slave_tcp`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`compute_ao_integrals_erf_jl`
|
|
* :c:func:`end_zmq_push_socket`
|
|
* :c:func:`end_zmq_to_qp_run_socket`
|
|
* :c:func:`push_integrals`
|
|
|
|
|
|
.. c:function:: ao_two_e_integrals_erf_in_map_slave_inproc:
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine ao_two_e_integrals_erf_in_map_slave_inproc(i)
|
|
|
|
|
|
Computes a buffer of integrals. i is the ID of the current thread.
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_two_e_integrals_erf_in_map`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ao_two_e_integrals_erf_in_map_slave`
|
|
|
|
|
|
.. c:function:: ao_two_e_integrals_erf_in_map_slave_tcp:
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine ao_two_e_integrals_erf_in_map_slave_tcp(i)
|
|
|
|
|
|
Computes a buffer of integrals. i is the ID of the current thread.
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ao_two_e_integrals_erf_in_map_slave`
|
|
|
|
|
|
.. c:function:: clear_ao_erf_map:
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine clear_ao_erf_map
|
|
|
|
|
|
Frees the memory of the |AO| map
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_erf_map`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`map_deinit`
|
|
|
|
|
|
.. c:function:: compute_ao_integrals_erf_jl:
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value)
|
|
|
|
|
|
Parallel client for AO integrals
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_threshold`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_two_e_integral_erf_schwartz`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ao_two_e_integrals_erf_in_map_slave`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`two_e_integrals_index`
|
|
|
|
|
|
.. c:function:: compute_ao_two_e_integrals_erf:
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value)
|
|
|
|
|
|
Compute AO 1/r12 integrals for all i and fixed j,k,l
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_two_e_integral_erf_schwartz`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
|
|
|
|
|
.. c:function:: dump_ao_integrals_erf:
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine dump_ao_integrals_erf(filename)
|
|
|
|
|
|
Save to disk the |AO| erf integrals
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_erf_map`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ezfio_set_work_empty`
|
|
|
|
|
|
.. c:function:: eri_erf:
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
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)
|
|
|
|
|
|
Atomic primtive two-electron integral between the 4 primitives :
|
|
|
|
* primitive 1 : $x_1^{a_x} y_1^{a_y} z_1^{a_z} \exp(-\alpha * r1^2)$
|
|
* primitive 2 : $x_1^{b_x} y_1^{b_y} z_1^{b_z} \exp(- \beta * r1^2)$
|
|
* primitive 3 : $x_2^{c_x} y_2^{c_y} z_2^{c_z} \exp(-\delta * r2^2)$
|
|
* primitive 4 : $x_2^{d_x} y_2^{d_y} z_2^{d_z} \exp(-\gamma * r2^2)$
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mu_erf`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`integrale_new_erf`
|
|
|
|
|
|
.. c:function:: get_ao_erf_map_size:
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
function get_ao_erf_map_size()
|
|
|
|
|
|
Returns the number of elements in the |AO| map
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_erf_map`
|
|
|
|
|
|
.. c:function:: get_ao_two_e_integral_erf:
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision function get_ao_two_e_integral_erf(i,j,k,l,map) result(result)
|
|
|
|
|
|
Gets one |AO| two-electron integral from the |AO| map
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_erf_cache`
|
|
* :c:data:`ao_integrals_erf_cache_min`
|
|
* :c:data:`ao_integrals_threshold`
|
|
* :c:data:`ao_two_e_integral_erf_schwartz`
|
|
* :c:data:`ao_two_e_integrals_erf_in_map`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`map_get`
|
|
* :c:func:`two_e_integrals_index`
|
|
|
|
|
|
.. c:function:: get_ao_two_e_integrals_erf:
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine get_ao_two_e_integrals_erf(j,k,l,sze,out_val)
|
|
|
|
|
|
Gets multiple |AO| two-electron integral from the |AO| map .
|
|
All i are retrieved for j,k,l fixed.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_erf_map`
|
|
* :c:data:`ao_integrals_threshold`
|
|
* :c:data:`ao_two_e_integrals_erf_in_map`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`add_integrals_to_map_erf`
|
|
|
|
|
|
.. c:function:: get_ao_two_e_integrals_erf_non_zero:
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine get_ao_two_e_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
|
|
|
|
|
|
Gets multiple |AO| two-electron integrals from the |AO| map .
|
|
All non-zero i are retrieved for j,k,l fixed.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_erf_map`
|
|
* :c:data:`ao_integrals_threshold`
|
|
* :c:data:`ao_two_e_integral_erf_schwartz`
|
|
* :c:data:`ao_two_e_integrals_erf_in_map`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`map_get`
|
|
* :c:func:`two_e_integrals_index`
|
|
|
|
|
|
.. c:function:: insert_into_ao_integrals_erf_map:
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine insert_into_ao_integrals_erf_map(n_integrals,buffer_i, buffer_values)
|
|
|
|
|
|
Create new entry into |AO| map
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_erf_map`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ao_two_e_integrals_erf_in_map_collector`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`map_append`
|
|
|
|
|
|
.. c:function:: integrale_new_erf:
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
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)
|
|
|
|
|
|
Calculate the integral of the polynomial :
|
|
|
|
$I_x1(a_x+b_x, c_x+d_x,p,q) \, I_x1(a_y+b_y, c_y+d_y,p,q) \, I_x1(a_z+b_z, c_z+d_z,p,q)$
|
|
|
|
between $( 0 ; 1)$
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`gauleg_t2`
|
|
* :c:data:`mu_erf`
|
|
* :c:data:`n_pt_max_integrals`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`eri_erf`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`i_x1_new`
|
|
|
|
|
|
.. c:function:: load_ao_integrals_erf:
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer function load_ao_integrals_erf(filename)
|
|
|
|
|
|
Read from disk the |AO| erf integrals
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_erf_map`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`cache_map_reallocate`
|
|
* :c:func:`map_deinit`
|
|
* :c:func:`map_sort`
|
|
|
|
|
|
.. c:function:: save_erf_two_e_integrals_ao:
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/routines_save_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine save_erf_two_e_integrals_ao
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_erf_map`
|
|
* :c:data:`ao_two_e_integrals_erf_in_map`
|
|
* :c:data:`ezfio_filename`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`routine`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf`
|
|
* :c:func:`ezfio_set_work_empty`
|
|
* :c:func:`map_save_to_disk`
|
|
|
|
|
|
.. c:function:: save_erf_two_e_ints_ao_into_ints_ao:
|
|
|
|
|
|
File : :file:`ao_two_e_erf_ints/routines_save_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine save_erf_two_e_ints_ao_into_ints_ao
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_erf_map`
|
|
* :c:data:`ao_two_e_integrals_erf_in_map`
|
|
* :c:data:`ezfio_filename`
|
|
|
|
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`
|
|
|