From befc1a75fa6fb63fd1aa98b1e5a5476f17777a74 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Wed, 13 Oct 2021 16:44:00 +0200 Subject: [PATCH] Fix bug in det_inv_matrix dimension. #41 --- org/qmckl_determinant.org | 66 +++++++++++++-------------------------- 1 file changed, 21 insertions(+), 45 deletions(-) diff --git a/org/qmckl_determinant.org b/org/qmckl_determinant.org index 74ddf40..c03667b 100644 --- a/org/qmckl_determinant.org +++ b/org/qmckl_determinant.org @@ -914,7 +914,7 @@ end function qmckl_compute_det_vgl_alpha_f | ~int64_t~ | ~elec_num~ | in | Number of electrons | | ~int64_t~ | ~mo_index_beta[det_num_beta][walk_num][beta_num]~ | in | Number of electrons | | ~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_vgl_beta[det_num_beta][walk_num][5][beta_num][beta_num]~ | out | Value, gradients and Laplacian of the Det | #+begin_src f90 :comments org :tangle (eval f) :noweb yes @@ -1378,7 +1378,6 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_alpha(qmckl_context context) { ctx->det.det_num_alpha, ctx->det.walk_num, ctx->electron.up_num, - ctx->mo_basis.mo_num, ctx->det.det_vgl_alpha, ctx->det.det_value_alpha, ctx->det.det_adj_matrix_alpha, @@ -1471,7 +1470,6 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) { ctx->det.det_num_beta, ctx->det.walk_num, ctx->electron.down_num, - ctx->mo_basis.mo_num, ctx->det.det_vgl_beta, ctx->det.det_value_beta, ctx->det.det_adj_matrix_beta, @@ -1507,15 +1505,14 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) { | ~int64_t~ | ~det_num_alpha~ | in | Number of determinants | | ~int64_t~ | ~walk_num~ | in | Number of walkers | | ~int64_t~ | ~alpha_num~ | in | Number of electrons | - | ~int64_t~ | ~mo_num~ | in | Number of MOs | - | ~double~ | ~det_vgl_alpha[det_num_alpha][walk_num][5][alpha_num][mo_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs | + | ~double~ | ~det_vgl_alpha[det_num_alpha][walk_num][5][alpha_num][alpha_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs | | ~double~ | ~det_value_alpha[det_num_alpha][walk_num]~ | out | value of determinant matrix | | ~double~ | ~det_adj_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | adjoint of determinant matrix | | ~double~ | ~det_inv_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | inverse of determinant matrix | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_det_inv_matrix_alpha_f(context, & - det_num_alpha, walk_num, alpha_num, mo_num, det_vgl_alpha, det_value_alpha, det_adj_matrix_alpha, det_inv_matrix_alpha) & + det_num_alpha, walk_num, alpha_num, det_vgl_alpha, det_value_alpha, det_adj_matrix_alpha, det_inv_matrix_alpha) & result(info) use qmckl implicit none @@ -1523,8 +1520,7 @@ integer function qmckl_compute_det_inv_matrix_alpha_f(context, & integer*8, intent(in) :: det_num_alpha integer*8, intent(in) :: walk_num integer*8, intent(in) :: alpha_num - integer*8, intent(in) :: mo_num - double precision, intent(in) :: det_vgl_alpha(mo_num, alpha_num, 5, walk_num, det_num_alpha) + double precision, intent(in) :: det_vgl_alpha(alpha_num, alpha_num, 5, walk_num, det_num_alpha) double precision, intent(inout) :: det_value_alpha(walk_num, det_num_alpha) double precision, intent(inout) :: det_adj_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha) double precision, intent(inout) :: det_inv_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha) @@ -1532,7 +1528,7 @@ integer function qmckl_compute_det_inv_matrix_alpha_f(context, & double precision :: det_l integer*8 :: idet, iwalk, ielec, mo_id, imo, LDA, res - allocate(matA(mo_num, alpha_num)) + allocate(matA(alpha_num, alpha_num)) info = QMCKL_SUCCESS @@ -1556,19 +1552,14 @@ integer function qmckl_compute_det_inv_matrix_alpha_f(context, & return endif - if (mo_num <= 0) then - info = QMCKL_INVALID_ARG_5 - return - endif - LDA = alpha_num do idet = 1, det_num_alpha do iwalk = 1, walk_num ! Value - matA = det_vgl_alpha(1:mo_num, 1:alpha_num, 1, iwalk, idet) + matA = det_vgl_alpha(1:alpha_num, 1:alpha_num, 1, iwalk, idet) res = qmckl_invert(context, alpha_num, alpha_num, LDA, matA, det_l) - det_adj_matrix_alpha(1:mo_num, 1:alpha_num, iwalk, idet) = matA - det_inv_matrix_alpha(1:mo_num, 1:alpha_num, iwalk, idet) = matA/det_l + det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA + det_inv_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA/det_l det_value_alpha(iwalk, idet) = det_l end do end do @@ -1585,7 +1576,6 @@ end function qmckl_compute_det_inv_matrix_alpha_f const int64_t det_num_alpha, const int64_t walk_num, const int64_t alpha_num, - const int64_t mo_num, const double* det_vgl_alpha, double* const det_value_alpha, double* const det_adj_matrix_alpha, @@ -1601,7 +1591,6 @@ end function qmckl_compute_det_inv_matrix_alpha_f det_num_alpha, & walk_num, & alpha_num, & - mo_num, & det_vgl_alpha, & det_value_alpha, & det_adj_matrix_alpha, & @@ -1615,8 +1604,7 @@ end function qmckl_compute_det_inv_matrix_alpha_f integer (c_int64_t) , intent(in) , value :: det_num_alpha integer (c_int64_t) , intent(in) , value :: walk_num integer (c_int64_t) , intent(in) , value :: alpha_num - integer (c_int64_t) , intent(in) , value :: mo_num - real (c_double ) , intent(in) :: det_vgl_alpha(mo_num,alpha_num,5,walk_num,det_num_alpha) + real (c_double ) , intent(in) :: det_vgl_alpha(alpha_num,alpha_num,5,walk_num,det_num_alpha) real (c_double ) , intent(out) :: det_value_alpha(walk_num,det_num_alpha) real (c_double ) , intent(out) :: det_adj_matrix_alpha(alpha_num,alpha_num,walk_num,det_num_alpha) real (c_double ) , intent(out) :: det_inv_matrix_alpha(alpha_num,alpha_num,walk_num,det_num_alpha) @@ -1627,7 +1615,6 @@ end function qmckl_compute_det_inv_matrix_alpha_f det_num_alpha, & walk_num, & alpha_num, & - mo_num, & det_vgl_alpha, & det_value_alpha, & det_adj_matrix_alpha, & @@ -1648,15 +1635,14 @@ end function qmckl_compute_det_inv_matrix_alpha_f | ~int64_t~ | ~det_num_beta~ | in | Number of determinants | | ~int64_t~ | ~walk_num~ | in | Number of walkers | | ~int64_t~ | ~beta_num~ | in | Number of electrons | - | ~int64_t~ | ~mo_num~ | in | Number of MOs | - | ~double~ | ~det_vgl_beta[det_num_beta][walk_num][5][beta_num][mo_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs | + | ~double~ | ~det_vgl_beta[det_num_beta][walk_num][5][beta_num][beta_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs | | ~double~ | ~det_value_beta[det_num_beta][walk_num]~ | out | value of determinant matrix | | ~double~ | ~det_adj_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | out | adjoint of determinant matrix | | ~double~ | ~det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | out | inverse of determinant matrix | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_det_inv_matrix_beta_f(context, & - det_num_beta, walk_num, beta_num, mo_num, det_vgl_beta, det_value_beta, det_adj_matrix_beta, det_inv_matrix_beta) & + det_num_beta, walk_num, beta_num, det_vgl_beta, det_value_beta, det_adj_matrix_beta, det_inv_matrix_beta) & result(info) use qmckl implicit none @@ -1664,8 +1650,7 @@ integer function qmckl_compute_det_inv_matrix_beta_f(context, & integer*8, intent(in) :: det_num_beta integer*8, intent(in) :: walk_num integer*8, intent(in) :: beta_num - integer*8, intent(in) :: mo_num - double precision, intent(in) :: det_vgl_beta(mo_num, beta_num, 5, walk_num, det_num_beta) + double precision, intent(in) :: det_vgl_beta(beta_num, beta_num, 5, walk_num, det_num_beta) double precision, intent(inout) :: det_value_beta(walk_num, det_num_beta) double precision, intent(inout) :: det_adj_matrix_beta(beta_num, beta_num, walk_num, det_num_beta) double precision, intent(inout) :: det_inv_matrix_beta(beta_num, beta_num, walk_num, det_num_beta) @@ -1673,7 +1658,7 @@ integer function qmckl_compute_det_inv_matrix_beta_f(context, & double precision :: det_l integer*8 :: idet, iwalk, ielec, mo_id, imo, LDA, res - allocate(matA(mo_num, beta_num)) + allocate(matA(beta_num, beta_num)) info = QMCKL_SUCCESS @@ -1697,19 +1682,14 @@ integer function qmckl_compute_det_inv_matrix_beta_f(context, & return endif - if (mo_num <= 0) then - info = QMCKL_INVALID_ARG_5 - return - endif - LDA = beta_num do idet = 1, det_num_beta do iwalk = 1, walk_num ! Value - matA = det_vgl_beta(1:mo_num, 1:beta_num, 1, iwalk, idet) + matA = det_vgl_beta(1:beta_num, 1:beta_num, 1, iwalk, idet) res = qmckl_invert(context, beta_num, beta_num, LDA, matA, det_l) - det_adj_matrix_beta(1:mo_num, 1:beta_num, iwalk, idet) = matA - det_inv_matrix_beta(1:mo_num, 1:beta_num, iwalk, idet) = matA/det_l + det_adj_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA + det_inv_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA/det_l det_value_beta(iwalk, idet) = det_l end do end do @@ -1726,7 +1706,6 @@ end function qmckl_compute_det_inv_matrix_beta_f const int64_t det_num_beta, const int64_t walk_num, const int64_t beta_num, - const int64_t mo_num, const double* det_vgl_beta, double* const det_value_beta, double* const det_adj_matrix_beta, @@ -1742,7 +1721,6 @@ end function qmckl_compute_det_inv_matrix_beta_f det_num_beta, & walk_num, & beta_num, & - mo_num, & det_vgl_beta, & det_value_beta, & det_adj_matrix_beta, & @@ -1756,8 +1734,7 @@ end function qmckl_compute_det_inv_matrix_beta_f integer (c_int64_t) , intent(in) , value :: det_num_beta integer (c_int64_t) , intent(in) , value :: walk_num integer (c_int64_t) , intent(in) , value :: beta_num - integer (c_int64_t) , intent(in) , value :: mo_num - real (c_double ) , intent(in) :: det_vgl_beta(mo_num,beta_num,5,walk_num,det_num_beta) + real (c_double ) , intent(in) :: det_vgl_beta(beta_num,beta_num,5,walk_num,det_num_beta) real (c_double ) , intent(out) :: det_value_beta(walk_num,det_num_beta) real (c_double ) , intent(out) :: det_adj_matrix_beta(beta_num,beta_num,walk_num,det_num_beta) real (c_double ) , intent(out) :: det_inv_matrix_beta(beta_num,beta_num,walk_num,det_num_beta) @@ -1768,7 +1745,6 @@ end function qmckl_compute_det_inv_matrix_beta_f det_num_beta, & walk_num, & beta_num, & - mo_num, & det_vgl_beta, & det_value_beta, & det_adj_matrix_beta, & @@ -1782,13 +1758,13 @@ end function qmckl_compute_det_inv_matrix_beta_f #+begin_src c :tangle (eval c_test) :exports none // Get adjoint of the slater-determinant -double det_inv_matrix_alpha[det_num_alpha][walk_num][5][elec_up_num][elec_up_num]; -double det_inv_matrix_beta[det_num_beta][walk_num][5][elec_dn_num][elec_dn_num]; +double det_inv_matrix_alpha[det_num_alpha][walk_num][elec_up_num][elec_up_num]; +double det_inv_matrix_beta[det_num_beta][walk_num][elec_dn_num][elec_dn_num]; -rc = qmckl_get_det_inv_matrix_alpha(context, &(det_inv_matrix_alpha[0][0][0][0][0])); +rc = qmckl_get_det_inv_matrix_alpha(context, &(det_inv_matrix_alpha[0][0][0][0])); assert (rc == QMCKL_SUCCESS); -rc = qmckl_get_det_inv_matrix_beta(context, &(det_inv_matrix_beta[0][0][0][0][0])); +rc = qmckl_get_det_inv_matrix_beta(context, &(det_inv_matrix_beta[0][0][0][0])); assert (rc == QMCKL_SUCCESS); #+end_src