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Added dimensions to drift vector. #41

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v1j4y 2021-10-27 00:23:46 +02:00
parent 1869756ea4
commit 1a3d37633a
1 changed files with 42 additions and 42 deletions
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org/qmckl_local_energy.org
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@ -139,14 +139,14 @@ int main() {
Computed data: Computed data:
|--------------+-----------------+----------------------------| |--------------+---------------------------+----------------------------|
| ~e_kin~ | ~[walk_num]~ | total kinetic energy | | ~e_kin~ | ~[walk_num]~ | total kinetic energy |
| ~e_pot~ | ~[walk_num]~ | total potential energy | | ~e_pot~ | ~[walk_num]~ | total potential energy |
| ~e_local~ | ~[walk_num]~ | local energy | | ~e_local~ | ~[walk_num]~ | local energy |
| ~r_drift~ | ~[3][walk_num]~ | The drift vector | | ~r_drift~ | ~[3][walk_num][elec_num]~ | The drift vector |
| ~y_move~ | ~[3][walk_num]~ | The diffusion move | | ~y_move~ | ~[3][walk_num]~ | The diffusion move |
| ~accep_prob~ | ~[walk_num]~ | The acceptance probability | | ~accep_prob~ | ~[walk_num]~ | The acceptance probability |
|--------------+-----------------+----------------------------| |--------------+---------------------------+----------------------------|
** Data structure ** Data structure
@ -1318,13 +1318,13 @@ assert (rc == QMCKL_SUCCESS);
:FRetType: qmckl_exit_code :FRetType: qmckl_exit_code
:END: :END:
The local energy is the sum of kinetic and potential energies. The drift vector is calculated as the ration of the gradient
with the determinant of the wavefunction.
\[ \[
E_L = KE + PE \mathbf{F} = 2 \frac{\nabla \Psi}{\Psi}
\] \]
*** Get *** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes #+begin_src c :comments org :tangle (eval h_func) :noweb yes
@ -1356,7 +1356,7 @@ qmckl_exit_code qmckl_get_drift_vector(qmckl_context context, double * const dri
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL); assert (ctx != NULL);
size_t sze = ctx->electron.walk_num * 3 * sizeof(double); size_t sze = ctx->electron.walk_num * ctx->electron.num * 3 * sizeof(double);
memcpy(drift_vector, ctx->local_energy.r_drift, sze); memcpy(drift_vector, ctx->local_energy.r_drift, sze);
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
@ -1421,7 +1421,7 @@ qmckl_exit_code qmckl_provide_drift_vector(qmckl_context context) {
if (ctx->local_energy.r_drift == NULL) { if (ctx->local_energy.r_drift == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->electron.walk_num * 3 * sizeof(double); mem_info.size = ctx->electron.walk_num * ctx->electron.num * 3 * sizeof(double);
double* r_drift = (double*) qmckl_malloc(context, mem_info); double* r_drift = (double*) qmckl_malloc(context, mem_info);
if (r_drift == NULL) { if (r_drift == NULL) {
@ -1446,8 +1446,8 @@ qmckl_exit_code qmckl_provide_drift_vector(qmckl_context context) {
ctx->det.mo_index_beta, ctx->det.mo_index_beta,
ctx->mo_basis.mo_num, ctx->mo_basis.mo_num,
ctx->mo_basis.mo_vgl, ctx->mo_basis.mo_vgl,
ctx->det.det_adj_matrix_alpha, ctx->det.det_inv_matrix_alpha,
ctx->det.det_adj_matrix_beta, ctx->det.det_inv_matrix_beta,
ctx->local_energy.r_drift); ctx->local_energy.r_drift);
} else { } else {
return qmckl_failwith( context, return qmckl_failwith( context,
@ -1485,14 +1485,14 @@ qmckl_exit_code qmckl_provide_drift_vector(qmckl_context context) {
| ~int64_t~ | ~mo_index_beta[det_num_beta][walk_num][beta_num]~ | in | MO indices for electrons | | ~int64_t~ | ~mo_index_beta[det_num_beta][walk_num][beta_num]~ | in | MO indices for electrons |
| ~int64_t~ | ~mo_num~ | in | Number of MOs | | ~int64_t~ | ~mo_num~ | in | Number of MOs |
| ~double~ | ~mo_vgl[5][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs | | ~double~ | ~mo_vgl[5][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
| ~double~ | ~det_adj_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | in | Value, gradients and Laplacian of the Det | | ~double~ | ~det_inv_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | in | Value, gradients and Laplacian of the Det |
| ~double~ | ~det_adj_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | in | Value, gradients and Laplacian of the Det | | ~double~ | ~det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | in | Value, gradients and Laplacian of the Det |
| ~double~ | ~r_drift[walk_num][3]~ | out | Kinetic energy | | ~double~ | ~r_drift[walk_num][elec_num][3]~ | out | Kinetic energy |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_drift_vector_f(context, walk_num, & integer function qmckl_compute_drift_vector_f(context, walk_num, &
det_num_alpha, det_num_beta, alpha_num, beta_num, elec_num, mo_index_alpha, mo_index_beta, & det_num_alpha, det_num_beta, alpha_num, beta_num, elec_num, mo_index_alpha, mo_index_beta, &
mo_num, mo_vgl, det_adj_matrix_alpha, det_adj_matrix_beta, r_drift) & mo_num, mo_vgl, det_inv_matrix_alpha, det_inv_matrix_beta, r_drift) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
@ -1507,9 +1507,9 @@ integer function qmckl_compute_drift_vector_f(context, walk_num, &
integer*8, intent(in) :: mo_index_alpha(alpha_num, walk_num, det_num_alpha) integer*8, intent(in) :: mo_index_alpha(alpha_num, walk_num, det_num_alpha)
integer*8, intent(in) :: mo_index_beta(beta_num, walk_num, det_num_beta) integer*8, intent(in) :: mo_index_beta(beta_num, walk_num, det_num_beta)
double precision, intent(in) :: mo_vgl(mo_num, elec_num, 5) double precision, intent(in) :: mo_vgl(mo_num, elec_num, 5)
double precision, intent(in) :: det_adj_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha) double precision, intent(in) :: det_inv_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)
double precision, intent(in) :: det_adj_matrix_beta(beta_num, beta_num, walk_num, det_num_beta) double precision, intent(in) :: det_inv_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)
double precision, intent(inout) :: r_drift(3,walk_num) double precision, intent(inout) :: r_drift(3,elec_num,walk_num)
integer*8 :: idet, iwalk, ielec, mo_id, imo integer*8 :: idet, iwalk, ielec, mo_id, imo
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
@ -1545,25 +1545,25 @@ integer function qmckl_compute_drift_vector_f(context, walk_num, &
! Alpha part ! Alpha part
do imo = 1, alpha_num do imo = 1, alpha_num
do ielec = 1, alpha_num do ielec = 1, alpha_num
mo_id = mo_index_alpha(ielec, iwalk, idet) mo_id = mo_index_alpha(imo, iwalk, idet)
r_drift(1,iwalk) = r_drift(1,iwalk) + 2.0d0 * det_adj_matrix_alpha(imo, ielec, iwalk, idet) * & r_drift(1,ielec,iwalk) = r_drift(1,ielec,iwalk) + 2.0d0 * det_inv_matrix_alpha(imo, ielec, iwalk, idet) * &
mo_vgl(mo_id, ielec, 2) mo_vgl(mo_id, ielec, 2)
r_drift(2,iwalk) = r_drift(2,iwalk) + 2.0d0 * det_adj_matrix_alpha(imo, ielec, iwalk, idet) * & r_drift(2,ielec,iwalk) = r_drift(2,ielec,iwalk) + 2.0d0 * det_inv_matrix_alpha(imo, ielec, iwalk, idet) * &
mo_vgl(mo_id, ielec, 3) mo_vgl(mo_id, ielec, 3)
r_drift(3,iwalk) = r_drift(3,iwalk) + 2.0d0 * det_adj_matrix_alpha(imo, ielec, iwalk, idet) * & r_drift(3,ielec,iwalk) = r_drift(3,ielec,iwalk) + 2.0d0 * det_inv_matrix_alpha(imo, ielec, iwalk, idet) * &
mo_vgl(mo_id, ielec, 4) mo_vgl(mo_id, ielec, 4)
end do end do
end do end do
! Beta part ! Beta part
do imo = 1, beta_num do imo = 1, beta_num
do ielec = 1, beta_num do ielec = 1, beta_num
mo_id = mo_index_beta(ielec, iwalk, idet) mo_id = mo_index_beta(imo, iwalk, idet)
r_drift(1,iwalk) = r_drift(1,iwalk) + 2.0d0 * det_adj_matrix_beta(imo, ielec, iwalk, idet) * & r_drift(1,ielec,iwalk) = r_drift(1,ielec,iwalk) + 2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * &
mo_vgl(mo_id, ielec, 2) mo_vgl(mo_id, alpha_num + ielec, 2)
r_drift(2,iwalk) = r_drift(2,iwalk) + 2.0d0 * det_adj_matrix_beta(imo, ielec, iwalk, idet) * & r_drift(2,ielec,iwalk) = r_drift(2,ielec,iwalk) + 2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * &
mo_vgl(mo_id, ielec, 3) mo_vgl(mo_id, alpha_num + ielec, 3)
r_drift(3,iwalk) = r_drift(3,iwalk) + 2.0d0 * det_adj_matrix_beta(imo, ielec, iwalk, idet) * & r_drift(3,ielec,iwalk) = r_drift(3,ielec,iwalk) + 2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * &
mo_vgl(mo_id, ielec, 4) mo_vgl(mo_id, alpha_num + ielec, 4)
end do end do
end do end do
end do end do
@ -1588,8 +1588,8 @@ end function qmckl_compute_drift_vector_f
const int64_t* mo_index_beta, const int64_t* mo_index_beta,
const int64_t mo_num, const int64_t mo_num,
const double* mo_vgl, const double* mo_vgl,
const double* det_adj_matrix_alpha, const double* det_inv_matrix_alpha,
const double* det_adj_matrix_beta, const double* det_inv_matrix_beta,
double* const r_drift ); double* const r_drift );
#+end_src #+end_src
@ -1609,8 +1609,8 @@ end function qmckl_compute_drift_vector_f
mo_index_beta, & mo_index_beta, &
mo_num, & mo_num, &
mo_vgl, & mo_vgl, &
det_adj_matrix_alpha, & det_inv_matrix_alpha, &
det_adj_matrix_beta, & det_inv_matrix_beta, &
r_drift) & r_drift) &
bind(C) result(info) bind(C) result(info)
@ -1628,9 +1628,9 @@ end function qmckl_compute_drift_vector_f
integer (c_int64_t) , intent(in) :: mo_index_beta(beta_num,walk_num,det_num_beta) integer (c_int64_t) , intent(in) :: mo_index_beta(beta_num,walk_num,det_num_beta)
integer (c_int64_t) , intent(in) , value :: mo_num integer (c_int64_t) , intent(in) , value :: mo_num
real (c_double ) , intent(in) :: mo_vgl(mo_num,elec_num,5) real (c_double ) , intent(in) :: mo_vgl(mo_num,elec_num,5)
real (c_double ) , intent(in) :: det_adj_matrix_alpha(alpha_num,alpha_num,walk_num,det_num_alpha) real (c_double ) , intent(in) :: det_inv_matrix_alpha(alpha_num,alpha_num,walk_num,det_num_alpha)
real (c_double ) , intent(in) :: det_adj_matrix_beta(beta_num,beta_num,walk_num,det_num_beta) real (c_double ) , intent(in) :: det_inv_matrix_beta(beta_num,beta_num,walk_num,det_num_beta)
real (c_double ) , intent(out) :: r_drift(3,walk_num) real (c_double ) , intent(out) :: r_drift(3,elec_num,walk_num)
integer(c_int32_t), external :: qmckl_compute_drift_vector_f integer(c_int32_t), external :: qmckl_compute_drift_vector_f
info = qmckl_compute_drift_vector_f & info = qmckl_compute_drift_vector_f &
@ -1645,8 +1645,8 @@ end function qmckl_compute_drift_vector_f
mo_index_beta, & mo_index_beta, &
mo_num, & mo_num, &
mo_vgl, & mo_vgl, &
det_adj_matrix_alpha, & det_inv_matrix_alpha, &
det_adj_matrix_beta, & det_inv_matrix_beta, &
r_drift) r_drift)
end function qmckl_compute_drift_vector end function qmckl_compute_drift_vector