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All-electron Jastrow fixed

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Anthony Scemama 2024-12-20 13:54:46 +01:00
parent 63d831ae04
commit 8a8072878a
1 changed files with 25 additions and 21 deletions
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org/qmckl_jastrow_champ.org
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@ -6768,7 +6768,9 @@ for p in range(0, cord_num+1):
pairs of electrons and raised to the power \(p\) defined by ~cord_num~: pairs of electrons and raised to the power \(p\) defined by ~cord_num~:
\[ \[
[g_e(r)_{ij}]^p = \exp\left(-p\,\kappa_\text{e}\, r_{ij}\right) [g_e(r)_{ij}]^p = \begin{cases}
\exp\left(-p\,\kappa_\text{e}\, r_{ij}\right) & \text{for } i \ne j \\
0 & \text{for } i = j
\] \]
where \(r_{ij}\) is the matrix of electron-electron distances. where \(r_{ij}\) is the matrix of electron-electron distances.
@ -6959,6 +6961,7 @@ function qmckl_compute_een_rescaled_e_doc( &
do i = 1, elec_num do i = 1, elec_num
een_rescaled_e(i, j, l, nw) = dexp(-rescale_factor_ee * ee_distance(i, j, nw))**l een_rescaled_e(i, j, l, nw) = dexp(-rescale_factor_ee * ee_distance(i, j, nw))**l
end do end do
een_rescaled_e(j, j, l, nw) = 0.d0
end do end do
end do end do
end do end do
@ -7046,9 +7049,9 @@ return qmckl_compute_een_rescaled_e_doc (context,
#pragma omp simd #pragma omp simd
#endif #endif
for (size_t j = 0; j < i; ++j) { for (size_t j = 0; j < i; ++j) {
// een_rescaled_e_ij[j + kk + elec_pairs] = -rescale_factor_ee * ee_distance[j + i*elec_num + nw*e2];
ee1[j] = -rescale_factor_ee * ee2[j]; ee1[j] = -rescale_factor_ee * ee2[j];
} }
ee1[i] = 0.;
kk += i; kk += i;
} }
@ -7193,6 +7196,7 @@ for i in range(elec_num):
for j in range(elec_num): for j in range(elec_num):
for p in range(0, cord_num+1): for p in range(0, cord_num+1):
een_rescaled_e[p,i,j] = np.exp(-kappa_e * p * elec_dist[i,j]) een_rescaled_e[p,i,j] = np.exp(-kappa_e * p * elec_dist[i,j])
een_rescaled_e[:,i,i] = 0.0
#+end_src #+end_src
#+NAME:test_ee #+NAME:test_ee
@ -7771,7 +7775,6 @@ assert(qmckl_electron_provided(context));
for (int i=0 ; i < elec_num ; i++) { for (int i=0 ; i < elec_num ; i++) {
for (int j=0 ; j < elec_num ; j++) { for (int j=0 ; j < elec_num ; j++) {
for (int k=0 ; k < 4 ; k++) { for (int k=0 ; k < 4 ; k++) {
printf("nw=%d c=%d i=%d k=%d j=%d doc=%e hpc=%e\n", nw, c, i, k, j, een_rescaled_e_gl_doc[nw*(cord_num + 1)*elec_num*4*elec_num + c*elec_num*4*elec_num + i*4*elec_num + k*elec_num + j], een_rescaled_e_gl_hpc[nw*(cord_num + 1)*elec_num*4*elec_num + c*elec_num*4*elec_num + i*4*elec_num + k*elec_num + j]);
if (fabs(een_rescaled_e_gl_doc[nw*(cord_num + 1)*elec_num*4*elec_num + c*elec_num*4*elec_num + i*4*elec_num + k*elec_num + j] - een_rescaled_e_gl_hpc[nw*(cord_num + 1)*elec_num*4*elec_num + c*elec_num*4*elec_num + i*4*elec_num + k*elec_num + j]) > 1.e-12) { if (fabs(een_rescaled_e_gl_doc[nw*(cord_num + 1)*elec_num*4*elec_num + c*elec_num*4*elec_num + i*4*elec_num + k*elec_num + j] - een_rescaled_e_gl_hpc[nw*(cord_num + 1)*elec_num*4*elec_num + c*elec_num*4*elec_num + i*4*elec_num + k*elec_num + j]) > 1.e-12) {
printf("nw=%d c=%d i=%d k=%d j=%d doc=%e hpc=%e\n", nw, c, i, k, j, een_rescaled_e_gl_doc[nw*(cord_num + 1)*elec_num*4*elec_num + c*elec_num*4*elec_num + i*4*elec_num + k*elec_num + j], een_rescaled_e_gl_hpc[nw*(cord_num + 1)*elec_num*4*elec_num + c*elec_num*4*elec_num + i*4*elec_num + k*elec_num + j]); printf("nw=%d c=%d i=%d k=%d j=%d doc=%e hpc=%e\n", nw, c, i, k, j, een_rescaled_e_gl_doc[nw*(cord_num + 1)*elec_num*4*elec_num + c*elec_num*4*elec_num + i*4*elec_num + k*elec_num + j], een_rescaled_e_gl_hpc[nw*(cord_num + 1)*elec_num*4*elec_num + c*elec_num*4*elec_num + i*4*elec_num + k*elec_num + j]);
fflush(stdout); fflush(stdout);
@ -10158,6 +10161,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_een(qmckl_context context)
:END: :END:
#+NAME: qmckl_factor_een_naive_args #+NAME: qmckl_factor_een_naive_args
|-----------------------+----------------------------------------------------+--------+--------------------------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|-----------------------+----------------------------------------------------+--------+--------------------------------------| |-----------------------+----------------------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~context~ | ~qmckl_context~ | in | Global state |
@ -10171,6 +10175,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_een(qmckl_context context)
| ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-nucleus rescaled | | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-nucleus rescaled |
| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
| ~factor_een~ | ~double[walk_num]~ | out | Electron-nucleus jastrow | | ~factor_een~ | ~double[walk_num]~ | out | Electron-nucleus jastrow |
|-----------------------+----------------------------------------------------+--------+--------------------------------------|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
function qmckl_compute_jastrow_champ_factor_een_naive( & function qmckl_compute_jastrow_champ_factor_een_naive( &
@ -10194,8 +10199,8 @@ function qmckl_compute_jastrow_champ_factor_een_naive( &
real (c_double ) , intent(out) :: factor_een(walk_num) real (c_double ) , intent(out) :: factor_een(walk_num)
integer(qmckl_exit_code) :: info integer(qmckl_exit_code) :: info
integer*8 :: i, a, j, l, k, p, m, n, nw integer*8 :: i, a, j, l, k, m, n, p, nw
double precision :: accu, accu2, cn double precision :: cn
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
@ -10211,22 +10216,20 @@ function qmckl_compute_jastrow_champ_factor_een_naive( &
do n = 1, dim_c_vector do n = 1, dim_c_vector
l = lkpm_combined_index(n, 1) l = lkpm_combined_index(n, 1)
k = lkpm_combined_index(n, 2) k = lkpm_combined_index(n, 2)
p = lkpm_combined_index(n, 3)
m = lkpm_combined_index(n, 4) m = lkpm_combined_index(n, 4)
do a = 1, nucl_num do a = 1, nucl_num
accu2 = 0.0d0
cn = c_vector_full(a, n) cn = c_vector_full(a, n)
if (cn == 0.d0) cycle
do j = 1, elec_num do j = 1, elec_num
accu = 0.0d0
do i = 1, j-1 do i = 1, j-1
factor_een(nw) = factor_een(nw) + cn*( &
accu = accu + een_rescaled_e(i,j,k,nw) * & een_rescaled_e(i,j,k,nw) * &
(een_rescaled_n(i,a,l,nw) + een_rescaled_n(j,a,l,nw)) * & (een_rescaled_n(i,a,l,nw) + een_rescaled_n(j,a,l,nw)) * &
(een_rescaled_n(i,a,m,nw) * een_rescaled_n(j,a,m,nw)) (een_rescaled_n(i,a,m,nw) * een_rescaled_n(j,a,m,nw)) )
end do end do
accu2 = accu2 + accu
end do end do
factor_een(nw) = factor_een(nw) + accu2 * cn
end do end do
end do end do
end do end do
@ -10391,7 +10394,8 @@ qmckl_compute_jastrow_champ_factor_een (const qmckl_context context,
#+end_src #+end_src
**** Test :noexport: **** Test :noexport:
#+begin_src python :results output :exports none :noweb yes #+NAME: test_factor_een
#+begin_src python :exports none :noweb yes
import numpy as np import numpy as np
<<jastrow_data>> <<jastrow_data>>
@ -10414,26 +10418,26 @@ for n in range(0, dim_c_vector):
for j in range(0, elec_num): for j in range(0, elec_num):
accu = 0.0 accu = 0.0
for i in range(0, elec_num): for i in range(0, elec_num):
accu = accu + een_rescaled_e[i,j,k] * \ accu = accu + een_rescaled_e[k,j,i] * \
een_rescaled_n[a,i,m] een_rescaled_n[m,a,i]
accu2 = accu2 + accu * een_rescaled_n[a,j,m+l] accu2 = accu2 + accu * een_rescaled_n[m+l,a,j]
factor_een = factor_een + accu2 * cn factor_een = factor_een + accu2 * cn
print("factor_een:",factor_een) return factor_een
#+end_src #+end_src
#+RESULTS: #+RESULTS: test_factor_een
: factor_een: -0.382580260174321 : -0.06433795806199133
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test) :noweb yes
/* Check if Jastrow is properly initialized */ /* Check if Jastrow is properly initialized */
assert(qmckl_jastrow_champ_provided(context)); assert(qmckl_jastrow_champ_provided(context));
double factor_een[walk_num]; double factor_een[walk_num];
rc = qmckl_get_jastrow_champ_factor_een(context, &(factor_een[0]),walk_num); rc = qmckl_get_jastrow_champ_factor_een(context, &(factor_een[0]),walk_num);
assert(fabs(factor_een[0] + 0.382580260174321) < 1e-12); assert(fabs(factor_een[0] - (<<test_factor_een()>>)) < 1e-12);
{ {
double factor_een_naive[walk_num]; double factor_een_naive[walk_num];