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qp2/docs/source/modules/ao_two_e_erf_ints.rst
Anthony Scemama 8b22e38c9c
Develop (#15) 
* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison

* Add print_ci_vector in tools (#11)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Merge develop-toto and manus (#12)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Frozen core for heavy atoms

* Improved molden module

* In sync with manus

* Fixed some of the documentation errors

* Develop toto (#13)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Frozen core for heavy atoms

* Improved molden module

* In sync with manus

* Fixed some of the documentation errors

* Develop manus (#14)

* modified printing for rpt2

* Comment

* Fixed plugins

* Scripting for functionals

* Documentation

* Develop (#10)

* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison

* some modifs

* modified gfortran_debug.cfg

* fixed automatization of functionals

* modified e_xc_general.irp.f

* minor modifs in ref_bitmask.irp.f

* modifying functionals

* rs_ks_scf and ks_scf compiles with the automatic handling of functionals

* removed prints

* fixed configure

* fixed the new functionals

* Merge toto

* modified automatic functionals

* Changed python into python2

* from_xyz suppressed

* Cleaning repo

* Update README.md

* Update README.md

* Contributors

* Update GITHUB.md

* bibtex
2019-03-07 16:29:06 +01:00

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.. _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:`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:`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:`n_pt_max_integrals`
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_power`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_prim_num`
* :c:data:`ao_nucl`
* :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:`n_pt_max_integrals`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_power`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_prim_num`
* :c:data:`ao_nucl`
* :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_overlap_abs`
* :c:data:`ao_num`
* :c:data:`ao_integrals_threshold`
* :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_overlap_abs`
* :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_min`
* :c:data:`ao_overlap_abs`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_integrals_erf_cache`
* :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_overlap_abs`
* :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_overlap_abs`
* :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:`mu_erf`
* :c:data:`n_pt_max_integrals`
* :c:data:`gauleg_t2`
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:`ezfio_filename`
* :c:data:`ao_two_e_integrals_erf_in_map`
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:`ezfio_filename`
* :c:data:`ao_two_e_integrals_erf_in_map`
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`
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