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mo value force working

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This commit is contained in:
Emiel Slootman 2025-01-06 15:25:47 +01:00
parent 251e437f26
commit bb7342a52e
1 changed files with 22 additions and 19 deletions
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org/qmckl_forces.org
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@ -4360,6 +4360,10 @@ qmckl_get_forces_mo_value(qmckl_context context,
** Provide ** Provide
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_forces_mo_value(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :export none #+begin_src c :comments org :tangle (eval c) :noweb yes :export none
qmckl_exit_code qmckl_provide_forces_mo_value(qmckl_context context) qmckl_exit_code qmckl_provide_forces_mo_value(qmckl_context context)
{ {
@ -4457,12 +4461,6 @@ qmckl_exit_code qmckl_provide_forces_mo_value(qmckl_context context)
| ~forces_mo_value~ | ~double[nucl_num][3][point_num][mo_num]~ | out | Value, gradients and Laplacian of the MOs | | ~forces_mo_value~ | ~double[nucl_num][3][point_num][mo_num]~ | out | Value, gradients and Laplacian of the MOs |
The matrix of AO values is very sparse, so we use a sparse-dense
matrix multiplication instead of a dgemm, as exposed in
https://dx.doi.org/10.1007/978-3-642-38718-0_14.
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer(qmckl_exit_code) function qmckl_compute_forces_mo_value_doc(context, & integer(qmckl_exit_code) function qmckl_compute_forces_mo_value_doc(context, &
nucl_num,ao_num, mo_num, point_num, & nucl_num,ao_num, mo_num, point_num, &
@ -4527,7 +4525,6 @@ rc = qmckl_get_forces_mo_value(context, &forces_mo_value[0][0][0][0], 3*nucl_num
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
double finite_difference_force_mo_value[3][nucl_num][point_num][mo_num]; double finite_difference_force_mo_value[3][nucl_num][point_num][mo_num];
printf("Mo num %ld %ld\n", mo_num, ao_num);
nucleus_coord = (double*) malloc(3 * nucl_num * sizeof(double)); nucleus_coord = (double*) malloc(3 * nucl_num * sizeof(double));
if (nucleus_coord == NULL) { if (nucleus_coord == NULL) {
@ -4541,7 +4538,14 @@ if (temp_coord == NULL) {
free(nucleus_coord); free(nucleus_coord);
return QMCKL_ALLOCATION_FAILED; return QMCKL_ALLOCATION_FAILED;
} }
double mo_output[point_num][mo_num];
double* mo_output = (double*) malloc(point_num * mo_num * sizeof(double));
if (mo_output == NULL) {
free(temp_coord);
free(nucleus_coord);
return QMCKL_ALLOCATION_FAILED;
}
// Copy original coordinates // Copy original coordinates
for (int i = 0; i < 3 * nucl_num; i++) { for (int i = 0; i < 3 * nucl_num; i++) {
@ -4549,7 +4553,6 @@ for (int i = 0; i < 3 * nucl_num; i++) {
} }
for (int64_t a = 0; a < nucl_num; a++) { for (int64_t a = 0; a < nucl_num; a++) {
for (int64_t k = 0; k < 3; k++) { for (int64_t k = 0; k < 3; k++) {
for (int64_t m = -4; m <= 4; m++) { for (int64_t m = -4; m <= 4; m++) {
@ -4565,7 +4568,7 @@ for (int64_t a = 0; a < nucl_num; a++) {
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
// Call the provided function // Call the provided function
rc = qmckl_get_mo_basis_mo_value(context,&mo_output[0][0], point_num*mo_num); rc = qmckl_get_mo_basis_mo_value(context,&mo_output[0], point_num*mo_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
// Accumulate derivative using finite-difference coefficients // Accumulate derivative using finite-difference coefficients
@ -4574,7 +4577,7 @@ for (int64_t a = 0; a < nucl_num; a++) {
if (m == -4) { if (m == -4) {
finite_difference_force_mo_value[k][a][i][j] = 0.0; finite_difference_force_mo_value[k][a][i][j] = 0.0;
} }
finite_difference_force_mo_value[k][a][i][j] += coef[m + 4] * mo_output[i][j]/delta_x; finite_difference_force_mo_value[k][a][i][j] += coef[m + 4] * mo_output[i*mo_num+ j]/delta_x;
} }
} }
} }
@ -4591,18 +4594,18 @@ assert(rc == QMCKL_SUCCESS);
free(nucleus_coord); free(nucleus_coord);
free(temp_coord); free(temp_coord);
free(mo_output);
for (int j = 0; j < mo_num; j++){ for (int j = 0; j < mo_num; j++){
for (int i = 0; i < point_num; i++){ for (int i = 0; i < point_num; i++){
for (int a = 0; a < nucl_num; a++) { for (int a = 0; a < nucl_num; a++) {
for (int k = 0; k < 3; k++){ for (int k = 0; k < 3; k++){
//printf("k=%i a=%i i=%i j=%i\n", k, a, i, j); //printf("k=%i a=%i i=%i j=%i\n", k, a, i, j);
printf("%.10f\t", finite_difference_force_mo_value[k][a][i][j]); //printf("%.10f\t", finite_difference_force_mo_value[k][a][i][j]);
printf("%.10f\n", forces_mo_value[a][k][i][j]); //printf("%.10f\n", forces_mo_value[a][k][i][j]);
assert(fabs(finite_difference_force_mo_value[k][a][i][j] - forces_mo_value[a][k][i][j]) < 1.e-10); assert(fabs(finite_difference_force_mo_value[k][a][i][j] - forces_mo_value[a][k][i][j]) < 1.e-9);
}
}
} }
} }
} }