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Cleaning Jastrow

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Anthony Scemama 2023-03-01 15:36:49 +01:00
parent ea21ec2ef7
commit 71ea32ef2e
1 changed files with 187 additions and 51 deletions
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@ -29,7 +29,7 @@
J_{\text{ee}}(\mathbf{r}) =
\sum_{i=1}^{N_\text{elec}} \sum_{j=1}^{i-1}
\frac{\frac{1}{2}(1+\delta^{\uparrow\downarrow}_{ij}) b_1\, f_{\text{ee}}(r_{ij})}{1+b_2\, f_{\text{ee}}(r_{ij})} +
\sum_{p=2}^{N_\text{ord}^b} a_{p+1}\, [f_{\text{ee}}(r_{ij})]^p - J_{ee}^\infty
\sum_{p=2}^{N_\text{ord}^b} b_{p+1}\, [f_{\text{ee}}(r_{ij})]^p - J_{ee}^\infty
\]
and $J_{\text{eeN}}$ contains electron-electron-Nucleus terms:
@ -1651,14 +1651,16 @@ assert(qmckl_nucleus_provided(context));
compute. If it is the case, then the data is recomputed and the
current date is stored.
** Asymptotic component for \(J_{ee}\)
** Asymptotic component for \(J_\text{ee}\)
Calculate the asymptotic component ~asymp_jasb~ to be substracted from the final
electron-electron jastrow factor \(J_{\text{ee}}\). The asymptotic component is calculated
via the ~b_vector~ and the electron-electron rescale factor ~rescale_factor_ee~.
Calculate the asymptotic component ~asymp_jasb~ to be substracted from the
electron-electron jastrow factor \(J_{\text{ee}}\). Two values are
computed. The first one is for antiparallel spin pairs, and the
second one for parallel spin pairs.
\[
J_{\text{ee}}^{\infty} = \frac{b_1 \kappa^{-1}}{1 + b_2 \kappa^{-1}}
J_{\text{ee}}^{\infty} = \frac{\frac{1}{2}(1+\delta^{\uparrow \downarrow})\,b_1 \kappa_\text{ee}^{-1}}{1 + b_2\,
\kappa_\text{ee}^{-1}} + \sum_{p=2}^{N_\text{ord}^b} b_{p+1}\, \kappa_\text{ee}^{-p}
\]
*** Get
@ -1801,8 +1803,31 @@ qmckl_exit_code qmckl_provide_jastrow_asymp_jasb(qmckl_context context)
| ~rescale_factor_ee~ | ~double~ | in | Electron coordinates |
| ~asymp_jasb~ | ~double[2]~ | out | Asymptotic value |
# #+CALL: generate_c_interface(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_jastrow_asymp_jasb_doc &
(context, bord_num, b_vector, rescale_factor_ee, asymp_jasb) &
bind(C) result(info)
use, intrinsic :: iso_c_binding
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: bord_num
real (c_double ) , intent(in) :: b_vector(bord_num+1)
real (c_double ) , intent(in) , value :: rescale_factor_ee
real (c_double ) , intent(out) :: asymp_jasb(2)
integer(c_int32_t), external :: qmckl_compute_jastrow_asymp_jasb_doc_f
info = qmckl_compute_jastrow_asymp_jasb_doc_f &
(context, bord_num, b_vector, rescale_factor_ee, asymp_jasb)
end function qmckl_compute_jastrow_asymp_jasb_doc
#+end_src
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_jastrow_asymp_jasb_f(context, bord_num, b_vector, rescale_factor_ee, asymp_jasb) &
integer function qmckl_compute_jastrow_asymp_jasb_doc_f(context, bord_num, b_vector, rescale_factor_ee, asymp_jasb) &
result(info)
use qmckl
implicit none
@ -1839,53 +1864,86 @@ integer function qmckl_compute_jastrow_asymp_jasb_f(context, bord_num, b_vector,
end do
end do
end function qmckl_compute_jastrow_asymp_jasb_f
end function qmckl_compute_jastrow_asymp_jasb_doc_f
#+end_src
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_jastrow_asymp_jasb_doc (const qmckl_context context,
const int64_t bord_num,
const double* b_vector,
const double rescale_factor_ee,
double* const asymp_jasb );
#+end_src
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_jastrow_asymp_jasb_hpc (const qmckl_context context,
const int64_t bord_num,
const double* b_vector,
const double rescale_factor_ee,
double* const asymp_jasb );
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code
qmckl_compute_jastrow_asymp_jasb_hpc (const qmckl_context context,
const int64_t bord_num,
const double* b_vector,
const double rescale_factor_ee,
double* const asymp_jasb )
{
if (context == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT;
}
if (bord_num < 0) {
return QMCKL_INVALID_ARG_2;
}
const double kappa_inv = 1.0 / rescale_factor_ee;
const double asym_one = b_vector[0] * kappa_inv / (1.0 + b_vector[1] * kappa_inv);
asymp_jasb[0] = asym_one;
asymp_jasb[1] = 0.5 * asym_one;
for (int i = 0 ; i<2 ; ++i) {
double x = kappa_inv;
for (int p = 1; p < bord_num; ++p) {
x *= kappa_inv;
asymp_jasb[i] += b_vector[p+1]*x;
}
}
return QMCKL_SUCCESS;
}
#+end_src
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_jastrow_asymp_jasb (const qmckl_context context,
const int64_t bord_num,
const double* b_vector,
const double rescale_factor_ee,
double* const asymp_jasb );
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code qmckl_compute_jastrow_asymp_jasb (
const qmckl_context context,
const int64_t bord_num,
const double* b_vector,
const double rescale_factor_ee,
double* const asymp_jasb ) {
if (context == QMCKL_NULL_CONTEXT){
return QMCKL_INVALID_CONTEXT;
}
if (bord_num < 0) {
return QMCKL_INVALID_ARG_2;
}
const double kappa_inv = 1.0 / rescale_factor_ee;
const double asym_one = b_vector[0] * kappa_inv / (1.0 + b_vector[1] * kappa_inv);
asymp_jasb[0] = asym_one;
asymp_jasb[1] = 0.5 * asym_one;
for (int i = 0 ; i <= 1; ++i) {
double x = kappa_inv;
for (int p = 1; p < bord_num; ++p){
x *= kappa_inv;
asymp_jasb[i] = asymp_jasb[i] + b_vector[p + 1] * x;
}
}
return QMCKL_SUCCESS;
double* const asymp_jasb )
{
#ifdef HAVE_HPC
return qmckl_compute_jastrow_asymp_jasb_hpc (context,
bord_num, b_vector, rescale_factor_ee, asymp_jasb);
#else
return qmckl_compute_jastrow_asymp_jasb_doc (context,
bord_num, b_vector, rescale_factor_ee, asymp_jasb);
#endif
}
#+end_src
# #+CALL: generate_c_header(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_jastrow_asymp_jasb (
const qmckl_context context,
const int64_t bord_num,
const double* b_vector,
const double rescale_factor_ee,
double* const asymp_jasb );
#+end_src
*** Test
#+name: asymp_jasb
#+begin_src python :results output :exports none :noweb yes
@ -2007,7 +2065,7 @@ assert(fabs(asymp_jasb[1]-0.31567342786262853) < 1.e-12);
component and the electron-electron rescaled distances ~ee_distance_rescaled~.
\[
f_\text{ee} = \sum_{i,j<i} \left[ \frac{ \delta B_0\, C_{ij}}{1 - B_1\, C_{ij}} + \sum^{n_\text{ord}}_{k}B_k\, C_{ij}^k \right] - J_{\text{ee}}^{\infty}
f_\text{ee} = \sum_{i,j<i} \left[ \frac{\delta_{ij}^{\uparrow\downarrow} B_0\, C_{ij}}{1 - B_1\, C_{ij}} + \sum^{n_\text{ord}}_{k} B_k\, C_{ij}^k - {J_{\text{ee}}^{\infty}}_{ij} \right]
\]
$\delta$ is the spin factor, $B$ is the vector of $b$ parameters,
@ -2180,8 +2238,10 @@ qmckl_exit_code qmckl_provide_jastrow_factor_ee(qmckl_context context)
| ~asymp_jasb~ | ~double[2]~ | in | Electron-electron distances |
| ~factor_ee~ | ~double[walk_num]~ | out | Electron-electron distances |
# #+CALL: generate_c_interface(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num, bord_num, &
integer function qmckl_compute_factor_ee_doc_f(context, walk_num, elec_num, up_num, bord_num, &
b_vector, ee_distance_rescaled, asymp_jasb, factor_ee) &
result(info)
use qmckl
@ -2248,11 +2308,63 @@ integer function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num,
end do
end do
end function qmckl_compute_factor_ee_f
end function qmckl_compute_factor_ee_doc_f
#+end_src
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_factor_ee_doc &
(context, walk_num, elec_num, up_num, bord_num, b_vector, ee_distance_rescaled, asymp_jasb, factor_ee) &
bind(C) result(info)
use, intrinsic :: iso_c_binding
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: walk_num
integer (c_int64_t) , intent(in) , value :: elec_num
integer (c_int64_t) , intent(in) , value :: up_num
integer (c_int64_t) , intent(in) , value :: bord_num
real (c_double ) , intent(in) :: b_vector(bord_num+1)
real (c_double ) , intent(in) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
real (c_double ) , intent(in) :: asymp_jasb(2)
real (c_double ) , intent(out) :: factor_ee(walk_num)
integer(c_int32_t), external :: qmckl_compute_factor_ee_doc_f
info = qmckl_compute_factor_ee_doc_f &
(context, walk_num, elec_num, up_num, bord_num, b_vector, ee_distance_rescaled, asymp_jasb, factor_ee)
end function qmckl_compute_factor_ee_doc
#+end_src
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_factor_ee_doc (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t up_num,
const int64_t bord_num,
const double* b_vector,
const double* ee_distance_rescaled,
const double* asymp_jasb,
double* const factor_ee );
#+end_src
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_factor_ee_hpc (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t up_num,
const int64_t bord_num,
const double* b_vector,
const double* ee_distance_rescaled,
const double* asymp_jasb,
double* const factor_ee );
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code qmckl_compute_factor_ee (
qmckl_exit_code qmckl_compute_factor_ee_hpc (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
@ -2317,8 +2429,8 @@ qmckl_exit_code qmckl_compute_factor_ee (
# #+CALL: generate_c_header(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_factor_ee (
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_compute_factor_ee (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
@ -2328,8 +2440,32 @@ qmckl_exit_code qmckl_compute_factor_ee (
const double* ee_distance_rescaled,
const double* asymp_jasb,
double* const factor_ee );
#+end_src
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code
qmckl_compute_factor_ee (const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t up_num,
const int64_t bord_num,
const double* b_vector,
const double* ee_distance_rescaled,
const double* asymp_jasb,
double* const factor_ee )
{
#ifdef HAVE_HPC
return qmckl_compute_factor_ee_hpc(context, walk_num, elec_num,
up_num, bord_num, b_vector, ee_distance_rescaled, asymp_jasb,
factor_ee);
#else
return qmckl_compute_factor_ee_doc(context, walk_num, elec_num,
up_num, bord_num, b_vector, ee_distance_rescaled, asymp_jasb,
factor_ee);
#endif
}
#+end_src
*** Test
#+begin_src python :results output :exports none :noweb yes
import numpy as np