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https://github.com/TREX-CoE/qmckl.git
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Added det value and adjoint. #41
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v1j4y
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d24f268369
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@ -78,7 +78,6 @@ int main() {
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const int64_t ldc );
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#+END_src
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*** Source
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#+begin_src f90 :tangle (eval f)
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integer function qmckl_dgemm_f(context, TransA, TransB, m, n, k, alpha, A, LDA, B, LDB, beta, C, LDC) &
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@ -318,7 +317,7 @@ M · M^{-1} = I
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\]
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This is a native Fortran implementation hand written (by: A. Scemama)
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only for small matrices.
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only for small matrices (<=5x5).
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TODO: Add description about the external library dependence.
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@ -37,7 +37,6 @@ determinant ψ(x).
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(org-babel-lob-ingest "../tools/lib.org")
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#+end_src
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#+begin_src c :tangle (eval h_private_type)
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#ifndef QMCKL_DETERMINANT_HPT
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#define QMCKL_DETERMINANT_HPT
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@ -1178,6 +1177,8 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_alpha(qmckl_context context) {
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ctx->electron.up_num,
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ctx->mo_basis.mo_num,
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ctx->det.det_vgl_alpha,
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ctx->det.det_value_alpha,
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ctx->det.det_adj_matrix_alpha,
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ctx->det.det_inv_matrix_alpha);
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} else {
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return qmckl_failwith( context,
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@ -1267,6 +1268,8 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
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ctx->electron.down_num,
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ctx->mo_basis.mo_num,
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ctx->det.det_vgl_beta,
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ctx->det.det_value_beta,
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ctx->det.det_adj_matrix_beta,
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ctx->det.det_inv_matrix_beta);
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} else {
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return qmckl_failwith( context,
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@ -1293,17 +1296,19 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
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:END:
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#+NAME: qmckl_det_inv_matrix_alpha_args
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| ~qmckl_context~ | ~context~ | in | Global state |
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| ~qmckl_context~ | ~context~ | in | Global state |
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| ~int64_t~ | ~det_num_alpha~ | in | Number of determinants |
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| ~int64_t~ | ~walk_num~ | in | Number of walkers |
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| ~int64_t~ | ~alpha_num~ | in | Number of electrons |
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| ~int64_t~ | ~mo_num~ | in | Number of MOs |
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| ~int64_t~ | ~walk_num~ | in | Number of walkers |
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| ~int64_t~ | ~alpha_num~ | in | Number of electrons |
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| ~int64_t~ | ~mo_num~ | in | Number of MOs |
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| ~double~ | ~det_vgl_alpha[det_num_alpha][walk_num][5][alpha_num][mo_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs |
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| ~double~ | ~det_value_alpha[det_num_alpha][walk_num]~ | out | value of determinant matrix |
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| ~double~ | ~det_adj_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | adjoint of determinant matrix |
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| ~double~ | ~det_inv_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | inverse of determinant matrix |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
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det_num_alpha, walk_num, alpha_num, mo_num, det_vgl_alpha, det_inv_matrix_alpha) &
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det_num_alpha, walk_num, alpha_num, mo_num, det_vgl_alpha, det_value_alpha, det_adj_matrix_alpha, det_inv_matrix_alpha) &
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result(info)
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use qmckl
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implicit none
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@ -1313,6 +1318,8 @@ integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
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integer*8, intent(in) :: alpha_num
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integer*8, intent(in) :: mo_num
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double precision, intent(in) :: det_vgl_alpha(mo_num, alpha_num, 5, walk_num, det_num_alpha)
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double precision, intent(inout) :: det_value_alpha(walk_num, det_num_alpha)
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double precision, intent(inout) :: det_adj_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)
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double precision, intent(inout) :: det_inv_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)
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double precision,dimension(:,:),allocatable :: matA
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double precision :: det_l
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@ -1353,7 +1360,9 @@ integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
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! Value
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matA = det_vgl_alpha(1:mo_num, 1:alpha_num, 1, iwalk, idet)
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res = qmckl_invert(context, alpha_num, alpha_num, LDA, matA, det_l)
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det_inv_matrix_alpha(1:mo_num, 1:alpha_num, iwalk, idet) = matA
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det_adj_matrix_alpha(1:mo_num, 1:alpha_num, iwalk, idet) = matA
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det_inv_matrix_alpha(1:mo_num, 1:alpha_num, iwalk, idet) = matA/det_l
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det_value_alpha(iwalk, idet) = det_l
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end do
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end do
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@ -1371,6 +1380,8 @@ end function qmckl_compute_det_inv_matrix_alpha_f
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const int64_t alpha_num,
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const int64_t mo_num,
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const double* det_vgl_alpha,
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double* const det_value_alpha,
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double* const det_adj_matrix_alpha,
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double* const det_inv_matrix_alpha );
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#+end_src
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@ -1379,7 +1390,15 @@ end function qmckl_compute_det_inv_matrix_alpha_f
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_compute_det_inv_matrix_alpha &
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(context, det_num_alpha, walk_num, alpha_num, mo_num, det_vgl_alpha, det_inv_matrix_alpha) &
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(context, &
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det_num_alpha, &
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walk_num, &
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alpha_num, &
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mo_num, &
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det_vgl_alpha, &
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det_value_alpha, &
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det_adj_matrix_alpha, &
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det_inv_matrix_alpha) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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@ -1391,11 +1410,21 @@ end function qmckl_compute_det_inv_matrix_alpha_f
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integer (c_int64_t) , intent(in) , value :: alpha_num
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integer (c_int64_t) , intent(in) , value :: mo_num
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real (c_double ) , intent(in) :: det_vgl_alpha(mo_num,alpha_num,5,walk_num,det_num_alpha)
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real (c_double ) , intent(out) :: det_value_alpha(walk_num,det_num_alpha)
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real (c_double ) , intent(out) :: det_adj_matrix_alpha(alpha_num,alpha_num,walk_num,det_num_alpha)
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real (c_double ) , intent(out) :: det_inv_matrix_alpha(alpha_num,alpha_num,walk_num,det_num_alpha)
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integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_alpha_f
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info = qmckl_compute_det_inv_matrix_alpha_f &
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(context, det_num_alpha, walk_num, alpha_num, mo_num, det_vgl_alpha, det_inv_matrix_alpha)
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(context, &
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det_num_alpha, &
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walk_num, &
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alpha_num, &
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mo_num, &
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det_vgl_alpha, &
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det_value_alpha, &
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det_adj_matrix_alpha, &
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det_inv_matrix_alpha)
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end function qmckl_compute_det_inv_matrix_alpha
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#+end_src
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@ -1408,17 +1437,19 @@ end function qmckl_compute_det_inv_matrix_alpha_f
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:END:
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#+NAME: qmckl_det_inv_matrix_beta_args
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| ~qmckl_context~ | ~context~ | in | Global state |
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| ~int64_t~ | ~det_num_beta~ | in | Number of determinants |
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| ~int64_t~ | ~walk_num~ | in | Number of walkers |
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| ~int64_t~ | ~beta_num~ | in | Number of electrons |
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| ~int64_t~ | ~mo_num~ | in | Number of MOs |
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| ~double~ | ~det_vgl_beta[det_num_beta][walk_num][5][beta_num][mo_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs |
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| ~qmckl_context~ | ~context~ | in | Global state |
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| ~int64_t~ | ~det_num_beta~ | in | Number of determinants |
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| ~int64_t~ | ~walk_num~ | in | Number of walkers |
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| ~int64_t~ | ~beta_num~ | in | Number of electrons |
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| ~int64_t~ | ~mo_num~ | in | Number of MOs |
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| ~double~ | ~det_vgl_beta[det_num_beta][walk_num][5][beta_num][mo_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs |
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| ~double~ | ~det_value_beta[det_num_beta][walk_num]~ | out | value of determinant matrix |
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| ~double~ | ~det_adj_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | out | adjoint of determinant matrix |
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| ~double~ | ~det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | out | inverse of determinant matrix |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_det_inv_matrix_beta_f(context, &
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det_num_beta, walk_num, beta_num, mo_num, det_vgl_beta, det_inv_matrix_beta) &
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det_num_beta, walk_num, beta_num, mo_num, det_vgl_beta, det_value_beta, det_adj_matrix_beta, det_inv_matrix_beta) &
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result(info)
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use qmckl
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implicit none
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@ -1428,6 +1459,8 @@ integer function qmckl_compute_det_inv_matrix_beta_f(context, &
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integer*8, intent(in) :: beta_num
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integer*8, intent(in) :: mo_num
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double precision, intent(in) :: det_vgl_beta(mo_num, beta_num, 5, walk_num, det_num_beta)
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double precision, intent(inout) :: det_value_beta(walk_num, det_num_beta)
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double precision, intent(inout) :: det_adj_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)
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double precision, intent(inout) :: det_inv_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)
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double precision,dimension(:,:),allocatable :: matA
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double precision :: det_l
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@ -1468,7 +1501,9 @@ integer function qmckl_compute_det_inv_matrix_beta_f(context, &
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! Value
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matA = det_vgl_beta(1:mo_num, 1:beta_num, 1, iwalk, idet)
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res = qmckl_invert(context, beta_num, beta_num, LDA, matA, det_l)
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det_inv_matrix_beta(1:mo_num, 1:beta_num, iwalk, idet) = matA
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det_adj_matrix_beta(1:mo_num, 1:beta_num, iwalk, idet) = matA
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det_inv_matrix_beta(1:mo_num, 1:beta_num, iwalk, idet) = matA/det_l
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det_value_beta(iwalk, idet) = det_l
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end do
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end do
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@ -1486,6 +1521,8 @@ end function qmckl_compute_det_inv_matrix_beta_f
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const int64_t beta_num,
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const int64_t mo_num,
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const double* det_vgl_beta,
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double* const det_value_beta,
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double* const det_adj_matrix_beta,
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double* const det_inv_matrix_beta );
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#+end_src
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@ -1494,7 +1531,15 @@ end function qmckl_compute_det_inv_matrix_beta_f
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_compute_det_inv_matrix_beta &
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(context, det_num_beta, walk_num, beta_num, mo_num, det_vgl_beta, det_inv_matrix_beta) &
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(context, &
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det_num_beta, &
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walk_num, &
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beta_num, &
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mo_num, &
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det_vgl_beta, &
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det_value_beta, &
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det_adj_matrix_beta, &
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det_inv_matrix_beta) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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@ -1506,11 +1551,21 @@ end function qmckl_compute_det_inv_matrix_beta_f
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integer (c_int64_t) , intent(in) , value :: beta_num
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integer (c_int64_t) , intent(in) , value :: mo_num
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real (c_double ) , intent(in) :: det_vgl_beta(mo_num,beta_num,5,walk_num,det_num_beta)
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real (c_double ) , intent(out) :: det_value_beta(walk_num,det_num_beta)
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real (c_double ) , intent(out) :: det_adj_matrix_beta(beta_num,beta_num,walk_num,det_num_beta)
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real (c_double ) , intent(out) :: det_inv_matrix_beta(beta_num,beta_num,walk_num,det_num_beta)
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integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_beta_f
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info = qmckl_compute_det_inv_matrix_beta_f &
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(context, det_num_beta, walk_num, beta_num, mo_num, det_vgl_beta, det_inv_matrix_beta)
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(context, &
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det_num_beta, &
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walk_num, &
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beta_num, &
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mo_num, &
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det_vgl_beta, &
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det_value_beta, &
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det_adj_matrix_beta, &
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det_inv_matrix_beta)
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end function qmckl_compute_det_inv_matrix_beta
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#+end_src
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