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Improved doc. #41

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v1j4y 2021-10-06 10:38:55 +02:00
parent d416c5dd77
commit 86ae704363
1 changed files with 22 additions and 12 deletions
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@ -8,6 +8,16 @@ to calculate the local Energy (\[E_L\]).
ψ(x) = det|ϕ₁(x₁)...ϕᵢ(yᵢ)...ϕₙ(xₙ)| ψ(x) = det|ϕ₁(x₁)...ϕᵢ(yᵢ)...ϕₙ(xₙ)|
The above slater-matrix is also required and is denoted by Dᵢⱼ(x) such that:
ψ(x) = det|Dᵢⱼ(x)|
We also require the inverse of the slater-matrix which is denoted by D⁻¹ᵢⱼ(x).
Using this notation, the acceptance probability which is proportional to
ψ(y)/ψ(x) can be calculated as follows:
ψ(yᵢ)/ψ(xᵢ) = ∑ⱼDᵢⱼ(y)D⁻¹ⱼᵢ(x)
Concerning the gradient and laplacian, in fact what is actually Concerning the gradient and laplacian, in fact what is actually
calculated is the ratio of the gradient/laplacian and the determinant calculated is the ratio of the gradient/laplacian and the determinant
of the slater matrix: of the slater matrix:
@ -97,17 +107,17 @@ int main() {
Computed data: Computed data:
|-------------------------+---------------------------------------------+----------------------------------------------------------------------------------------| |----------------------------+------------------------------------------------+----------------------------------------------------------------------------------------|
| ~det_matrix_list~ | ~[walk_num][det_num][fermi_num][fermi_num]~ | The slater matrix for each determinant of each walker. | | ~det_value_list~ | ~[walk_num][det_num]~ | The slater matrix for each determinant of each walker. |
| ~det_matrix_list_date~ | ~int64_t~ | The slater matrix for each determinant of each walker. | | ~det_value_list_date~ | ~int64_t~ | The slater matrix for each determinant of each walker. |
| ~det_adj_matrix_list~ | ~[walk_num][det_num][fermi_num][fermi_num]~ | Adjoint of the slater matrix for each determinant of each walker. | | ~det_adj_matrix_list~ | ~[walk_num][det_num][fermi_num][fermi_num]~ | Adjoint of the slater matrix for each determinant of each walker. |
| ~det_adj_matrix_list_date~ | ~int64_t~ | Adjoint of the slater matrix for each determinant of each walker. | | ~det_adj_matrix_list_date~ | ~int64_t~ | Adjoint of the slater matrix for each determinant of each walker. |
|-------------------------+---------------------------------------------+----------------------------------------------------------------------------------------| |----------------------------+------------------------------------------------+----------------------------------------------------------------------------------------|
| ~det_vgl~ | ~[5][walk_num][det_num]~ | Value, gradients, Laplacian of the MOs at electron positions | | ~det_vgl~ | ~[5][walk_num][det_num][fermi_num][fermi_num]~ | Value, gradients, Laplacian of Dᵢⱼ(x) at electron positions |
| ~det_vgl_date~ | ~int64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions | | ~det_vgl_date~ | ~int64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions |
| ~det_inv_matrix_list~ | ~[walk_num][det_num][fermi_num][fermi_num]~ | Inverse of the slater matrix for each determinant of each walker. | | ~det_inv_matrix_list~ | ~[walk_num][det_num][fermi_num][fermi_num]~ | Inverse of the slater matrix for each determinant of each walker. |
| ~det_inv_matrix_list_date~ | ~int64_t~ | Inverse of the slater matrix for each determinant of each walker. | | ~det_inv_matrix_list_date~ | ~int64_t~ | Inverse of the slater matrix for each determinant of each walker. |
|-------------------------+---------------------------------------------+----------------------------------------------------------------------------------------| |----------------------------+------------------------------------------------+----------------------------------------------------------------------------------------|
** Data structure ** Data structure
@ -416,7 +426,7 @@ qmckl_exit_code qmckl_finalize_determinant(qmckl_context context) {
*** Get *** Get
#+NAME: qmckl_get_determinant_det_inv_list #+NAME: qmckl_get_determinant_det_inv_list
| ~qmckl_context~ | ~context~ | in | Global state | | ~qmckl_context~ | ~context~ | in | Global state |
| ~double~ | ~det_inv_list[5][walk_num][det_num]~ | out | Value, gradients and Laplacian of the MOs | | ~double~ | ~det_inv_list[5][walk_num][det_num]~ | out | Value, gradients and Laplacian of the MOs |
#+begin_src c :comments org :tangle (eval h_func) :noweb yes #+begin_src c :comments org :tangle (eval h_func) :noweb yes