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Merge branch 'test_merge'

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Anthony Scemama 2024-12-14 01:33:21 +01:00
commit 05b5c2aaf2
1 changed files with 5 additions and 53 deletions
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@ -2380,10 +2380,6 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een(qmckl_context context)
if (ctx->jastrow_champ.cord_num > 0) {
/* Check if en rescaled distance is provided */
rc = qmckl_provide_een_rescaled_e(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_een_rescaled_n(context);
if(rc != QMCKL_SUCCESS) return rc;
@ -2452,7 +2448,6 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een(qmckl_context context)
ctx->jastrow_champ.dim_c_vector,
ctx->jastrow_champ.c_vector_full,
ctx->jastrow_champ.lkpm_combined_index,
ctx->jastrow_champ.een_rescaled_e,
ctx->jastrow_champ.een_rescaled_n,
ctx->jastrow_champ.een_rescaled_n_gl,
ctx->jastrow_champ.tmp_c,
@ -2488,7 +2483,6 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een(qmckl_context context)
| ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector |
| ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector |
| ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | in | combined indices |
| ~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_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Electron-nucleus rescaled factor |
| ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | in | vector of non-zero coefficients |
@ -2499,7 +2493,7 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een(qmckl_context context)
integer(qmckl_exit_code) function qmckl_compute_forces_jastrow_een( &
context, walk_num, elec_num, nucl_num, cord_num,&
dim_c_vector, c_vector_full, lkpm_combined_index, &
een_rescaled_e, een_rescaled_n, een_rescaled_n_gl, tmp_c, forces_tmp_c,forces_jastrow_een) &
een_rescaled_n, een_rescaled_n_gl, tmp_c, forces_tmp_c,forces_jastrow_een) &
result(info) bind(C)
use, intrinsic :: iso_c_binding
use qmckl
@ -2508,7 +2502,6 @@ integer(qmckl_exit_code) function qmckl_compute_forces_jastrow_een( &
integer (c_int64_t) , intent(in), value :: walk_num, elec_num, cord_num, nucl_num, dim_c_vector
integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_c_vector,4)
real (c_double ) , intent(in) :: c_vector_full(nucl_num, dim_c_vector)
real (c_double ) , intent(in) :: een_rescaled_e(elec_num, elec_num, 0:cord_num, walk_num)
real (c_double ) , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
real (c_double ) , intent(in) :: een_rescaled_n_gl(elec_num, 4, nucl_num, 0:cord_num, walk_num)
real (c_double ) , intent(in) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
@ -2562,7 +2555,6 @@ end function qmckl_compute_forces_jastrow_een
const int64_t dim_c_vector,
const double* c_vector_full,
const int64_t* lkpm_combined_index,
const double* een_rescaled_e,
const double* een_rescaled_n,
const double* een_rescaled_n_gl,
const double* tmp_c,
@ -3066,26 +3058,14 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een_g(qmckl_context context)
if (ctx->jastrow_champ.cord_num > 0) {
/* Check if en rescaled distance is provided */
rc = qmckl_provide_een_rescaled_e(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_een_rescaled_n(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance is provided */
rc = qmckl_provide_een_rescaled_e_gl(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_een_rescaled_n_gl(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_een_rescaled_e_gl(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_jastrow_champ_c_vector_full(context);
if(rc != QMCKL_SUCCESS) return rc;
@ -3166,9 +3146,7 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een_g(qmckl_context context)
ctx->forces.forces_dtmp_c,
ctx->forces.forces_een_n,
ctx->jastrow_champ.een_rescaled_n,
ctx->jastrow_champ.een_rescaled_e,
ctx->jastrow_champ.een_rescaled_n_gl,
ctx->jastrow_champ.een_rescaled_e_gl,
ctx->forces.forces_jastrow_een_g);
if (rc != QMCKL_SUCCESS) {
@ -3207,9 +3185,7 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een_g(qmckl_context context)
| ~forces_dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][4][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients |
| ~forces_een_n~ | ~double[walk_num][0:cord_num][3][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor |
| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
| ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_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_e_gl~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor |
| ~forces_jastrow_een_g~| ~double[walk_num][3][nucl_num][3][elec_num]~ | out | Derivative of Electron-nucleus jastrow |
@ -3218,7 +3194,7 @@ integer(qmckl_exit_code) function qmckl_compute_forces_jastrow_een_g( &
context, walk_num, elec_num, nucl_num, &
cord_num, dim_c_vector, c_vector_full, lkpm_combined_index, &
en_distance, tmp_c, dtmp_c, forces_tmp_c, forces_dtmp_c, forces_een_n, een_rescaled_n, &
een_rescaled_e, een_rescaled_n_gl, een_rescaled_e_gl, forces_jastrow_een_g)&
een_rescaled_n_gl, forces_jastrow_een_g)&
result(info) bind(C)
use, intrinsic :: iso_c_binding
use qmckl
@ -3234,9 +3210,7 @@ integer(qmckl_exit_code) function qmckl_compute_forces_jastrow_een_g( &
real (c_double ) , intent(in) :: forces_dtmp_c(elec_num, 4, nucl_num,4,0:cord_num, 0:cord_num-1, walk_num)
real (c_double ) , intent(in) :: forces_een_n(elec_num, 4, nucl_num, 3, 0:cord_num, walk_num)
real (c_double ) , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
real (c_double ) , intent(in) :: een_rescaled_e(elec_num, elec_num, 0:cord_num, walk_num)
real (c_double ) , intent(in) :: een_rescaled_n_gl(elec_num, 4, nucl_num, 0:cord_num, walk_num)
real (c_double ) , intent(in) :: een_rescaled_e_gl(elec_num, 4, elec_num, 0:cord_num, walk_num)
real (c_double ) , intent(out) :: forces_jastrow_een_g(elec_num,3,nucl_num,3,walk_num)
integer*8 :: i, a, j, l, k, m, n, nw, ii, jj
@ -3308,9 +3282,7 @@ end function qmckl_compute_forces_jastrow_een_g
const double* forces_dtmp_c,
const double* forces_een_n,
const double* een_rescaled_n,
const double* een_rescaled_e,
const double* een_rescaled_n_gl,
const double* een_rescaled_e_gl,
double* const forces_jastrow_een_g );
#+end_src
@ -3438,26 +3410,14 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een_l(qmckl_context context)
if (ctx->jastrow_champ.cord_num > 0) {
/* Check if en rescaled distance is provided */
rc = qmckl_provide_een_rescaled_e(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_een_rescaled_n(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance is provided */
rc = qmckl_provide_een_rescaled_e_gl(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_een_rescaled_n_gl(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_een_rescaled_e_gl(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_jastrow_champ_c_vector_full(context);
if(rc != QMCKL_SUCCESS) return rc;
@ -3538,9 +3498,7 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een_l(qmckl_context context)
ctx->forces.forces_dtmp_c,
ctx->forces.forces_een_n,
ctx->jastrow_champ.een_rescaled_n,
ctx->jastrow_champ.een_rescaled_e,
ctx->jastrow_champ.een_rescaled_n_gl,
ctx->jastrow_champ.een_rescaled_e_gl,
ctx->forces.forces_jastrow_een_l);
if (rc != QMCKL_SUCCESS) {
@ -3579,9 +3537,7 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een_l(qmckl_context context)
| ~forces_dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][4][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients |
| ~forces_een_n~ | ~double[walk_num][0:cord_num][3][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor |
| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
| ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_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_e_gl~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor |
| ~forces_jastrow_een_l~| ~double[walk_num][3][nucl_num]~ | out | Derivative of Electron-nucleus jastrow |
@ -3590,7 +3546,7 @@ integer(qmckl_exit_code) function qmckl_compute_forces_jastrow_een_l( &
context, walk_num, elec_num, nucl_num, &
cord_num, dim_c_vector, c_vector_full, lkpm_combined_index, &
en_distance, tmp_c, dtmp_c, forces_tmp_c, forces_dtmp_c, forces_een_n, een_rescaled_n, &
een_rescaled_e, een_rescaled_n_gl, een_rescaled_e_gl, forces_jastrow_een_l)&
een_rescaled_n_gl, forces_jastrow_een_l)&
result(info) bind(C)
use, intrinsic :: iso_c_binding
use qmckl
@ -3606,9 +3562,7 @@ integer(qmckl_exit_code) function qmckl_compute_forces_jastrow_een_l( &
real (c_double ) , intent(in) :: forces_dtmp_c(elec_num, 4, nucl_num,4,0:cord_num, 0:cord_num-1, walk_num)
real (c_double ) , intent(in) :: forces_een_n(elec_num, 4, nucl_num, 3, 0:cord_num, walk_num)
real (c_double ) , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
real (c_double ) , intent(in) :: een_rescaled_e(elec_num, elec_num, 0:cord_num, walk_num)
real (c_double ) , intent(in) :: een_rescaled_n_gl(elec_num, 4, nucl_num, 0:cord_num, walk_num)
real (c_double ) , intent(in) :: een_rescaled_e_gl(elec_num, 4, elec_num, 0:cord_num, walk_num)
real (c_double ) , intent(out) :: forces_jastrow_een_l(nucl_num,3,walk_num)
integer*8 :: i, a, j, l, k, m, n, nw, ii, jj
@ -3690,9 +3644,7 @@ end function qmckl_compute_forces_jastrow_een_l
const double* forces_dtmp_c,
const double* forces_een_n,
const double* een_rescaled_n,
const double* een_rescaled_e,
const double* een_rescaled_n_gl,
const double* een_rescaled_e_gl,
double* const forces_jastrow_een_l );
#+end_src
@ -3731,8 +3683,8 @@ for (int nw = 0; nw < walk_num; nw++){
for (int nw = 0; nw < walk_num; nw++){
for (int a = 0; a < nucl_num; a++) {
for (int k = 0; k < 3; k++){
printf("finite_difference_force_een_l_sum[%i][%i][%i] %+3.10f \n", nw,a,k,finite_difference_force_een_l_sum[nw][a][k]);
printf("forces_jastrow_een_l [%i][%i][%i] %+3.10f\n", nw,k,a,forces_jastrow_een_l[nw][k][a]);
//printf("finite_difference_force_een_l_sum[%i][%i][%i] %+3.10f \n", nw,a,k,finite_difference_force_een_l_sum[nw][a][k]);
//printf("forces_jastrow_een_l [%i][%i][%i] %+3.10f\n", nw,k,a,forces_jastrow_een_l[nw][k][a]);
assert(fabs(finite_difference_force_een_l_sum[nw][a][k] - forces_jastrow_een_l[nw][k][a]) < 1.e-8);
}
}