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Anthony Scemama 2024-12-14 16:31:28 +01:00
parent d3ac2a01e5
commit a269d11264
1 changed files with 42 additions and 37 deletions
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org/qmckl_jastrow_champ.org
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@ -11280,23 +11280,23 @@ qmckl_compute_jastrow_champ_factor_een_gl_hpc(const qmckl_context context,
double cn = c_vector_full[a+n*nucl_num]; double cn = c_vector_full[a+n*nucl_num];
if (cn == 0.0) continue; if (cn == 0.0) continue;
const size_t ishift = elec_num*a; const size_t ishift = elec_num*a;
const size_t ishift4 = ishift*4; const size_t ishift4 = ishift*4;
const double* restrict tmp_c_amkn = tmp_c_mkn + ishift; const double* restrict tmp_c_amkn = tmp_c_mkn + ishift;
const double* restrict tmp_c_amlkn = tmp_c_mlkn + ishift; const double* restrict tmp_c_amlkn = tmp_c_mlkn + ishift;
const double* restrict een_rescaled_n_amnw = een_rescaled_n_mnw + ishift; const double* restrict een_rescaled_n_amnw = een_rescaled_n_mnw + ishift;
const double* restrict een_rescaled_n_amlnw = een_rescaled_n_mlnw + ishift; const double* restrict een_rescaled_n_amlnw = een_rescaled_n_mlnw + ishift;
const double* restrict dtmp_c_0amknw = dtmp_c_mknw + ishift4; const double* restrict dtmp_c_0amknw = dtmp_c_mknw + ishift4;
const double* restrict dtmp_c_0amlknw = dtmp_c_mlknw + ishift4; const double* restrict dtmp_c_0amlknw = dtmp_c_mlknw + ishift4;
const double* restrict een_rescaled_n_gl_0amnw = een_rescaled_n_gl_mnw + ishift4; const double* restrict een_rescaled_n_gl_0amnw = een_rescaled_n_gl_mnw + ishift4;
const double* restrict een_rescaled_n_gl_0amlnw = een_rescaled_n_gl_mlnw + ishift4; const double* restrict een_rescaled_n_gl_0amlnw = een_rescaled_n_gl_mlnw + ishift4;
const double* restrict dtmp_c_1amknw = dtmp_c_0amknw + elec_num; const double* restrict dtmp_c_1amknw = dtmp_c_0amknw + elec_num;
const double* restrict dtmp_c_1amlknw = dtmp_c_0amlknw + elec_num; const double* restrict dtmp_c_1amlknw = dtmp_c_0amlknw + elec_num;
const double* restrict dtmp_c_2amknw = dtmp_c_0amknw + elec_num2; const double* restrict dtmp_c_2amknw = dtmp_c_0amknw + elec_num2;
const double* restrict dtmp_c_2amlknw = dtmp_c_0amlknw + elec_num2; const double* restrict dtmp_c_2amlknw = dtmp_c_0amlknw + elec_num2;
const double* restrict dtmp_c_3amknw = dtmp_c_0amknw + elec_num3; const double* restrict dtmp_c_3amknw = dtmp_c_0amknw + elec_num3;
const double* restrict dtmp_c_3amlknw = dtmp_c_0amlknw + elec_num3; const double* restrict dtmp_c_3amlknw = dtmp_c_0amlknw + elec_num3;
const double* restrict een_rescaled_n_gl_1amnw = een_rescaled_n_gl_0amnw + elec_num; const double* restrict een_rescaled_n_gl_1amnw = een_rescaled_n_gl_0amnw + elec_num;
@ -11305,6 +11305,7 @@ qmckl_compute_jastrow_champ_factor_een_gl_hpc(const qmckl_context context,
const double* restrict een_rescaled_n_gl_2amlnw = een_rescaled_n_gl_0amlnw + elec_num2; const double* restrict een_rescaled_n_gl_2amlnw = een_rescaled_n_gl_0amlnw + elec_num2;
const double* restrict een_rescaled_n_gl_3amnw = een_rescaled_n_gl_0amnw + elec_num3; const double* restrict een_rescaled_n_gl_3amnw = een_rescaled_n_gl_0amnw + elec_num3;
const double* restrict een_rescaled_n_gl_3amlnw = een_rescaled_n_gl_0amlnw + elec_num3; const double* restrict een_rescaled_n_gl_3amlnw = een_rescaled_n_gl_0amlnw + elec_num3;
double* const restrict factor_een_gl_1nw = factor_een_gl_0nw + elec_num; double* const restrict factor_een_gl_1nw = factor_een_gl_0nw + elec_num;
double* const restrict factor_een_gl_2nw = factor_een_gl_0nw + elec_num2; double* const restrict factor_een_gl_2nw = factor_een_gl_0nw + elec_num2;
double* const restrict factor_een_gl_3nw = factor_een_gl_0nw + elec_num3; double* const restrict factor_een_gl_3nw = factor_een_gl_0nw + elec_num3;
@ -11571,7 +11572,7 @@ assert(qmckl_jastrow_champ_provided(context));
| ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients | | ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients |
| ~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 |
| ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor | | ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor |
| ~factor_een_grad~ | ~double[walk_num][4][elec_num]~ | out | Derivative of Electron-nucleus jastrow | | ~factor_een_grad~ | ~double[walk_num][3][elec_num]~ | out | Derivative of Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
@ -11631,10 +11632,10 @@ function qmckl_compute_jastrow_champ_factor_een_grad_doc( &
do ii = 1, 3 do ii = 1, 3
do j = 1, elec_num do j = 1, elec_num
factor_een_grad(j,ii,nw) = factor_een_grad(j,ii,nw) + ( & factor_een_grad(j,ii,nw) = factor_een_grad(j,ii,nw) + ( &
tmp_c(j,a,m,k,nw) * een_rescaled_n_gl(j,ii,a,m+l,nw) + & dtmp_c(j,ii,a,m ,k,nw) * een_rescaled_n (j, a,m+l,nw) + &
(dtmp_c(j,ii,a,m,k,nw)) * een_rescaled_n(j,a,m+l,nw) + & dtmp_c(j,ii,a,m+l,k,nw) * een_rescaled_n (j, a,m ,nw) + &
(dtmp_c(j,ii,a,m+l,k,nw)) * een_rescaled_n(j,a,m ,nw) + & tmp_c(j,a,m ,k,nw) * een_rescaled_n_gl(j,ii,a,m+l,nw) + &
tmp_c(j,a,m+l,k,nw) * een_rescaled_n_gl(j,ii,a,m,nw) & tmp_c(j,a,m+l,k,nw) * een_rescaled_n_gl(j,ii,a,m ,nw) &
) * cn ) * cn
end do end do
end do end do
@ -11685,7 +11686,7 @@ end function qmckl_compute_jastrow_champ_factor_een_grad_doc
const double* een_rescaled_n_gl, const double* een_rescaled_n_gl,
double* const factor_een_grad ); double* const factor_een_grad );
#+end_src #+end_src
#+begin_src c :tangle (eval c) :comments org #+begin_src c :tangle (eval c) :comments org
qmckl_exit_code qmckl_exit_code
qmckl_compute_jastrow_champ_factor_een_grad(const qmckl_context context, qmckl_compute_jastrow_champ_factor_een_grad(const qmckl_context context,
@ -11798,35 +11799,37 @@ qmckl_compute_jastrow_champ_factor_een_grad_hpc(const qmckl_context context,
const double* restrict tmp_c_mlkn = tmp_c_mkn + len; const double* restrict tmp_c_mlkn = tmp_c_mkn + len;
const double* restrict een_rescaled_n_mnw = &(een_rescaled_n[addr1]); const double* restrict een_rescaled_n_mnw = &(een_rescaled_n[addr1]);
const double* restrict een_rescaled_n_mlnw = een_rescaled_n_mnw + len; const double* restrict een_rescaled_n_mlnw = een_rescaled_n_mnw + len;
const double* restrict dtmp_c_mknw = &(dtmp_c[addr0 << 2]); const double* restrict dtmp_c_mknw = &(dtmp_c[addr0*4]);
const double* restrict dtmp_c_mlknw = dtmp_c_mknw + len4; const double* restrict dtmp_c_mlknw = dtmp_c_mknw + len4;
const double* restrict een_rescaled_n_gl_mnw = &(een_rescaled_n_gl[addr1 << 2]); const double* restrict een_rescaled_n_gl_mnw = &(een_rescaled_n_gl[addr1*4]);
const double* restrict een_rescaled_n_gl_mlnw = een_rescaled_n_gl_mnw + len4; const double* restrict een_rescaled_n_gl_mlnw = een_rescaled_n_gl_mnw + len4;
for (size_t a = 0; a < (size_t) nucl_num; a++) { for (size_t a = 0; a < (size_t) nucl_num; a++) {
double cn = c_vector_full[a+n*nucl_num]; double cn = c_vector_full[a+n*nucl_num];
if (cn == 0.0) continue; if (cn == 0.0) continue;
const size_t ishift = elec_num*a; const size_t ishift = elec_num*a;
const size_t ishift4 = ishift*4; const size_t ishift4 = ishift*4;
const double* restrict tmp_c_amlkn = tmp_c_mlkn + ishift; const double* restrict tmp_c_amlkn = tmp_c_mlkn + ishift;
const double* restrict tmp_c_amkn = tmp_c_mkn + ishift; const double* restrict tmp_c_amkn = tmp_c_mkn + ishift;
const double* restrict een_rescaled_n_amnw = een_rescaled_n_mnw + ishift; const double* restrict een_rescaled_n_amnw = een_rescaled_n_mnw + ishift;
const double* restrict een_rescaled_n_amlnw = een_rescaled_n_mlnw + ishift; const double* restrict een_rescaled_n_amlnw = een_rescaled_n_mlnw + ishift;
const double* restrict dtmp_c_0amknw = dtmp_c_mknw + ishift4; const double* restrict dtmp_c_0amknw = dtmp_c_mknw + ishift4;
const double* restrict dtmp_c_0amlknw = dtmp_c_mlknw + ishift4; const double* restrict dtmp_c_0amlknw = dtmp_c_mlknw + ishift4;
const double* restrict een_rescaled_n_gl_0amnw = een_rescaled_n_gl_mnw + ishift4; const double* restrict een_rescaled_n_gl_0amnw = een_rescaled_n_gl_mnw + ishift4;
const double* restrict een_rescaled_n_gl_0amlnw = een_rescaled_n_gl_mlnw + ishift4; const double* restrict een_rescaled_n_gl_0amlnw = een_rescaled_n_gl_mlnw + ishift4;
const double* restrict dtmp_c_1amknw = dtmp_c_0amknw + elec_num; const double* restrict dtmp_c_1amknw = dtmp_c_0amknw + elec_num;
const double* restrict dtmp_c_1amlknw = dtmp_c_0amlknw + elec_num; const double* restrict dtmp_c_1amlknw = dtmp_c_0amlknw + elec_num;
const double* restrict dtmp_c_2amknw = dtmp_c_0amknw + elec_num2; const double* restrict dtmp_c_2amknw = dtmp_c_0amknw + elec_num2;
const double* restrict dtmp_c_2amlknw = dtmp_c_0amlknw + elec_num2; const double* restrict dtmp_c_2amlknw = dtmp_c_0amlknw + elec_num2;
const double* restrict een_rescaled_n_gl_1amnw = een_rescaled_n_gl_0amnw + elec_num; const double* restrict een_rescaled_n_gl_1amnw = een_rescaled_n_gl_0amnw + elec_num;
const double* restrict een_rescaled_n_gl_1amlnw = een_rescaled_n_gl_0amlnw + elec_num; const double* restrict een_rescaled_n_gl_1amlnw = een_rescaled_n_gl_0amlnw + elec_num;
const double* restrict een_rescaled_n_gl_2amnw = een_rescaled_n_gl_0amnw + elec_num2; const double* restrict een_rescaled_n_gl_2amnw = een_rescaled_n_gl_0amnw + elec_num2;
const double* restrict een_rescaled_n_gl_2amlnw = een_rescaled_n_gl_0amlnw + elec_num2; const double* restrict een_rescaled_n_gl_2amlnw = een_rescaled_n_gl_0amlnw + elec_num2;
double* const restrict factor_een_grad_1nw = factor_een_grad_0nw + elec_num; double* const restrict factor_een_grad_1nw = factor_een_grad_0nw + elec_num;
double* const restrict factor_een_grad_2nw = factor_een_grad_0nw + elec_num2; double* const restrict factor_een_grad_2nw = factor_een_grad_0nw + elec_num2;
@ -11834,36 +11837,37 @@ qmckl_compute_jastrow_champ_factor_een_grad_hpc(const qmckl_context context,
#pragma omp simd #pragma omp simd
#endif #endif
for (size_t j = 0; j < (size_t) elec_num; ++j) { for (size_t j = 0; j < (size_t) elec_num; ++j) {
factor_een_grad_0nw[j] = factor_een_grad_0nw[j] + cn * factor_een_grad_0nw[j] = factor_een_grad_0nw[j] + cn * (
(tmp_c_amkn[j] * een_rescaled_n_gl_0amlnw[j] + dtmp_c_0amknw [j] * een_rescaled_n_amlnw[j] +
dtmp_c_0amknw[j] * een_rescaled_n_amlnw[j] + dtmp_c_0amlknw[j] * een_rescaled_n_amnw [j] +
dtmp_c_0amlknw[j] * een_rescaled_n_amnw[j] + tmp_c_amkn [j] * een_rescaled_n_gl_0amlnw[j] +
tmp_c_amlkn[j] * een_rescaled_n_gl_0amnw[j]); tmp_c_amlkn[j] * een_rescaled_n_gl_0amnw [j] );
} }
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
for (size_t j = 0; j < (size_t) elec_num; ++j) { for (size_t j = 0; j < (size_t) elec_num; ++j) {
factor_een_grad_1nw[j] = factor_een_grad_1nw[j] + cn * factor_een_grad_1nw[j] = factor_een_grad_1nw[j] + cn * (
(tmp_c_amkn[j] * een_rescaled_n_gl_1amlnw[j] + dtmp_c_1amknw [j] * een_rescaled_n_amlnw[j] +
dtmp_c_1amknw[j] * een_rescaled_n_amlnw[j] + dtmp_c_1amlknw[j] * een_rescaled_n_amnw [j] +
dtmp_c_1amlknw[j] * een_rescaled_n_amnw[j] + tmp_c_amkn [j] * een_rescaled_n_gl_1amlnw[j] +
tmp_c_amlkn[j] * een_rescaled_n_gl_1amnw[j]); tmp_c_amlkn[j] * een_rescaled_n_gl_1amnw [j]);
} }
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
for (size_t j = 0; j < (size_t) elec_num; ++j) { for (size_t j = 0; j < (size_t) elec_num; ++j) {
factor_een_grad_2nw[j] = factor_een_grad_2nw[j] + cn * factor_een_grad_2nw[j] = factor_een_grad_2nw[j] + cn * (
(tmp_c_amkn[j] * een_rescaled_n_gl_2amlnw[j] + dtmp_c_2amknw [j] * een_rescaled_n_amlnw[j] +
dtmp_c_2amknw[j] * een_rescaled_n_amlnw[j] + dtmp_c_2amlknw[j] * een_rescaled_n_amnw [j] +
dtmp_c_2amlknw[j] * een_rescaled_n_amnw[j] + tmp_c_amkn [j] * een_rescaled_n_gl_2amlnw[j] +
tmp_c_amlkn[j] * een_rescaled_n_gl_2amnw[j]); tmp_c_amlkn[j] * een_rescaled_n_gl_2amnw [j]);
} }
} }
} }
} }
return info; return info;
@ -12973,7 +12977,8 @@ assert(qmckl_jastrow_champ_provided(context));
for (int64_t e=0 ; e<elec_num; ++e) { for (int64_t e=0 ; e<elec_num; ++e) {
if (fabs(total_j_grad[k][m][e] - total_j_deriv[k][m][e]) > 1e-12) { if (fabs(total_j_grad[k][m][e] - total_j_deriv[k][m][e]) > 1e-12) {
printf("%ld %ld %ld\n", k, m, e); printf("%ld %ld %ld\n", k, m, e);
printf("total_j_grad = %20.15e\n", total_j_grad[k][m][e]); printf("total_j_deriv = %20.15e\n", total_j_deriv[k][m][e]);
printf("total_j_grad = %20.15e\n", total_j_grad[k][m][e]);
fflush(stdout); fflush(stdout);
} }
assert (fabs(total_j_deriv[k][m][e] - total_j_grad[k][m][e]) < 1.e-12); assert (fabs(total_j_deriv[k][m][e] - total_j_grad[k][m][e]) < 1.e-12);