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https://github.com/TREX-CoE/qmckl.git
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Fixed een_rescaled_n_deriv_e.
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v1j4y
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367d0ff108
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2f05df5109
@ -3936,11 +3936,11 @@ assert(fabs(een_rescaled_n[0][2][1][5]-0.01343938025140174) < 1.e-12);
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*** Get
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#+begin_src c :comments org :tangle (eval h_func) :noweb yes
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qmckl_exit_code qmckl_get_jastrow_een_rescaled_n_deriv_e(qmckl_context context, double* const distance_rescaled);
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qmckl_exit_code qmckl_get_jastrow_een_rescaled_n_deriv_e(qmckl_context context, double* const distance_rescaled, int64_t* size_max);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code qmckl_get_jastrow_een_rescaled_n_deriv_e(qmckl_context context, double* const distance_rescaled)
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qmckl_exit_code qmckl_get_jastrow_een_rescaled_n_deriv_e(qmckl_context context, double* const distance_rescaled, int64_t* size_max)
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_NULL_CONTEXT;
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@ -3956,6 +3956,7 @@ qmckl_exit_code qmckl_get_jastrow_een_rescaled_n_deriv_e(qmckl_context context,
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size_t sze = ctx->electron.num * 4 * ctx->nucleus.num * ctx->electron.walk_num * (ctx->jastrow.cord_num + 1);
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memcpy(distance_rescaled, ctx->jastrow.een_rescaled_n_deriv_e, sze * sizeof(double));
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(*size_max)=sze;
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return QMCKL_SUCCESS;
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}
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@ -4049,7 +4050,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context)
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| ~coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates |
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| ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances |
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| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus distances |
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| ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | out | Electron-nucleus rescaled distances |
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| ~een_rescaled_n_deriv_e~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | out | Electron-nucleus rescaled distances |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f(context, walk_num, elec_num, nucl_num, &
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@ -4068,7 +4069,7 @@ integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f(context, walk_num
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double precision , intent(in) :: coord(nucl_num,3)
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double precision , intent(in) :: en_distance(elec_num,nucl_num,walk_num)
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double precision , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
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double precision , intent(out) :: een_rescaled_n_deriv_e(0:cord_num,nucl_num,4,elec_num,walk_num)
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double precision , intent(out) :: een_rescaled_n_deriv_e(elec_num,4,nucl_num,0:cord_num,walk_num)
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double precision,dimension(:,:,:),allocatable :: elnuc_dist_deriv_e
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double precision :: x, ria_inv, kappa_l
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integer*8 :: i, a, k, l, nw, ii
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@ -4121,19 +4122,24 @@ integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f(context, walk_num
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kappa_l = - dble(l) * rescale_factor_kappa_en
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do a = 1, nucl_num
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do i = 1, elec_num
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do ii = 1, 4
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een_rescaled_n_deriv_e(l, a, ii, i, nw) = kappa_l * elnuc_dist_deriv_e(ii, i, a)
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end do
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een_rescaled_n_deriv_e(i, 1, a, l, nw) = kappa_l * elnuc_dist_deriv_e(1, i, a)
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een_rescaled_n_deriv_e(i, 2, a, l, nw) = kappa_l * elnuc_dist_deriv_e(2, i, a)
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een_rescaled_n_deriv_e(i, 3, a, l, nw) = kappa_l * elnuc_dist_deriv_e(3, i, a)
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een_rescaled_n_deriv_e(i, 4, a, l, nw) = kappa_l * elnuc_dist_deriv_e(4, i, a)
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een_rescaled_n_deriv_e(l, a, 4, i, nw) = een_rescaled_n_deriv_e(l, a, 4, i, nw) &
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+ een_rescaled_n_deriv_e(l, a, 1, i, nw) * een_rescaled_n_deriv_e(l, a, 1, i, nw) &
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+ een_rescaled_n_deriv_e(l, a, 2, i, nw) * een_rescaled_n_deriv_e(l, a, 2, i, nw) &
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+ een_rescaled_n_deriv_e(l, a, 3, i, nw) * een_rescaled_n_deriv_e(l, a, 3, i, nw)
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een_rescaled_n_deriv_e(i, 4, a, l, nw) = een_rescaled_n_deriv_e(i, 4, a, l, nw) &
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+ een_rescaled_n_deriv_e(i, 1, a, l, nw) * een_rescaled_n_deriv_e(i, 1, a, l, nw) &
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+ een_rescaled_n_deriv_e(i, 2, a, l, nw) * een_rescaled_n_deriv_e(i, 2, a, l, nw) &
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+ een_rescaled_n_deriv_e(i, 3, a, l, nw) * een_rescaled_n_deriv_e(i, 3, a, l, nw)
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do ii = 1, 4
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een_rescaled_n_deriv_e(l, a, ii, i, nw) = een_rescaled_n_deriv_e(l, a, ii, i, nw) * &
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een_rescaled_n(i, a, l, nw)
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end do
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een_rescaled_n_deriv_e(i, 1, a, l, nw) = een_rescaled_n_deriv_e(i, 1, a, l, nw) * &
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een_rescaled_n(i, a, l, nw)
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een_rescaled_n_deriv_e(i, 2, a, l, nw) = een_rescaled_n_deriv_e(i, 2, a, l, nw) * &
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een_rescaled_n(i, a, l, nw)
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een_rescaled_n_deriv_e(i, 3, a, l, nw) = een_rescaled_n_deriv_e(i, 3, a, l, nw) * &
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een_rescaled_n(i, a, l, nw)
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een_rescaled_n_deriv_e(i, 4, a, l, nw) = een_rescaled_n_deriv_e(i, 4, a, l, nw) * &
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een_rescaled_n(i, a, l, nw)
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end do
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end do
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end do
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@ -4191,7 +4197,7 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f
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real (c_double ) , intent(in) :: coord(nucl_num,3)
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real (c_double ) , intent(in) :: en_distance(nucl_num,elec_num,walk_num)
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real (c_double ) , intent(in) :: een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num)
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real (c_double ) , intent(out) :: een_rescaled_n_deriv_e(0:cord_num,nucl_num,4,elec_num,walk_num)
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real (c_double ) , intent(out) :: een_rescaled_n_deriv_e(elec_num,4,nucl_num,0:cord_num,walk_num)
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integer(c_int32_t), external :: qmckl_compute_factor_een_rescaled_n_deriv_e_f
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info = qmckl_compute_factor_een_rescaled_n_deriv_e_f &
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@ -4209,9 +4215,9 @@ end function qmckl_compute_factor_een_rescaled_n_deriv_e_f
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end function qmckl_compute_factor_een_rescaled_n_deriv_e
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#+end_src
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*** Test
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#+begin_src python :results output :exports none :noweb yes
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import numpy as np
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@ -4280,16 +4286,17 @@ print(" een_rescaled_n_deriv_e[2, 1, 6, 2] = ",een_rescaled_n_deriv_e[5, 0, 1, 2
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#+begin_src c :tangle (eval c_test)
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assert(qmckl_electron_provided(context));
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double een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][(cord_num + 1)];
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rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deriv_e[0][0][0][0][0]));
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double een_rescaled_n_deriv_e[walk_num][(cord_num + 1)][nucl_num][4][elec_num];
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size_max=0;
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rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deriv_e[0][0][0][0][0]),&size_max);
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// value of (0,2,1)
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assert(fabs(een_rescaled_n_deriv_e[0][2][0][0][1]+0.07633444246999128 ) < 1.e-12);
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assert(fabs(een_rescaled_n_deriv_e[0][3][0][0][1]-0.00033282346259738276) < 1.e-12);
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assert(fabs(een_rescaled_n_deriv_e[0][4][0][0][1]+0.004775370547333061 ) < 1.e-12);
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assert(fabs(een_rescaled_n_deriv_e[0][3][0][1][2]-0.1362654644223866 ) < 1.e-12);
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assert(fabs(een_rescaled_n_deriv_e[0][4][0][1][2]+0.0231253431662794 ) < 1.e-12);
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assert(fabs(een_rescaled_n_deriv_e[0][5][0][1][2]-0.001593334817691633 ) < 1.e-12);
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assert(fabs(een_rescaled_n_deriv_e[0][1][0][0][2]+0.07633444246999128 ) < 1.e-12);
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assert(fabs(een_rescaled_n_deriv_e[0][1][0][0][3]-0.00033282346259738276) < 1.e-12);
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assert(fabs(een_rescaled_n_deriv_e[0][1][0][0][4]+0.004775370547333061 ) < 1.e-12);
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assert(fabs(een_rescaled_n_deriv_e[0][2][1][0][3]-0.1362654644223866 ) < 1.e-12);
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assert(fabs(een_rescaled_n_deriv_e[0][2][1][0][4]+0.0231253431662794 ) < 1.e-12);
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assert(fabs(een_rescaled_n_deriv_e[0][2][1][0][5]-0.001593334817691633 ) < 1.e-12);
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#+end_src
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@ -6205,7 +6212,7 @@ end function qmckl_compute_factor_een_deriv_e_naive_f
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| ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | in | Temporary intermediate tensor |
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| ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients |
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| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
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| ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | in | Derivative of Electron-nucleus rescaled factor |
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| ~een_rescaled_n_deriv_e~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor |
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| ~factor_een_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Derivative of Electron-nucleus jastrow |
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@ -6223,7 +6230,7 @@ integer function qmckl_compute_factor_een_deriv_e_f(context, walk_num, elec_num,
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double precision , intent(in) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
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double precision , intent(in) :: dtmp_c(elec_num, 4, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
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double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
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double precision , intent(in) :: een_rescaled_n_deriv_e(0:cord_num, nucl_num, 4, elec_num, walk_num)
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double precision , intent(in) :: een_rescaled_n_deriv_e(elec_num, 4, nucl_num, 0:cord_num, walk_num)
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double precision , intent(out) :: factor_een_deriv_e(elec_num,4,walk_num)
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integer*8 :: i, a, j, l, k, p, m, n, nw, ii
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@ -6272,10 +6279,10 @@ integer function qmckl_compute_factor_een_deriv_e_f(context, walk_num, elec_num,
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do ii = 1, 4
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do j = 1, elec_num
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factor_een_deriv_e(j,ii,nw) = factor_een_deriv_e(j,ii,nw) + (&
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tmp_c(j,a,m,k,nw) * een_rescaled_n_deriv_e(m+l,a,ii,j,nw) + &
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tmp_c(j,a,m,k,nw) * een_rescaled_n_deriv_e(j,ii,a,m+l,nw) + &
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(dtmp_c(j,ii,a,m,k,nw)) * een_rescaled_n(j,a,m+l,nw) + &
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(dtmp_c(j,ii,a,m+l,k,nw)) * een_rescaled_n(j,a,m ,nw) + &
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tmp_c(j,a,m+l,k,nw) * een_rescaled_n_deriv_e(m,a,ii,j,nw) &
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tmp_c(j,a,m+l,k,nw) * een_rescaled_n_deriv_e(j,ii,a,m,nw) &
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) * cn
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end do
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end do
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@ -6283,12 +6290,12 @@ integer function qmckl_compute_factor_een_deriv_e_f(context, walk_num, elec_num,
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cn = cn + cn
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do j = 1, elec_num
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factor_een_deriv_e(j,4,nw) = factor_een_deriv_e(j,4,nw) + (&
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(dtmp_c(j,1,a,m ,k,nw)) * een_rescaled_n_deriv_e(m+l,a,1,j,nw) + &
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(dtmp_c(j,2,a,m ,k,nw)) * een_rescaled_n_deriv_e(m+l,a,2,j,nw) + &
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(dtmp_c(j,3,a,m ,k,nw)) * een_rescaled_n_deriv_e(m+l,a,3,j,nw) + &
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(dtmp_c(j,1,a,m+l,k,nw)) * een_rescaled_n_deriv_e(m ,a,1,j,nw) + &
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(dtmp_c(j,2,a,m+l,k,nw)) * een_rescaled_n_deriv_e(m ,a,2,j,nw) + &
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(dtmp_c(j,3,a,m+l,k,nw)) * een_rescaled_n_deriv_e(m ,a,3,j,nw) &
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(dtmp_c(j,1,a,m ,k,nw)) * een_rescaled_n_deriv_e(j,1,a,m+l,nw) + &
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(dtmp_c(j,2,a,m ,k,nw)) * een_rescaled_n_deriv_e(j,2,a,m+l,nw) + &
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(dtmp_c(j,3,a,m ,k,nw)) * een_rescaled_n_deriv_e(j,3,a,m+l,nw) + &
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(dtmp_c(j,1,a,m+l,k,nw)) * een_rescaled_n_deriv_e(j,1,a,m ,nw) + &
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(dtmp_c(j,2,a,m+l,k,nw)) * een_rescaled_n_deriv_e(j,2,a,m ,nw) + &
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(dtmp_c(j,3,a,m+l,k,nw)) * een_rescaled_n_deriv_e(j,3,a,m ,nw) &
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) * cn
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end do
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end do
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@ -6353,7 +6360,7 @@ end function qmckl_compute_factor_een_deriv_e_f
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real (c_double ) , intent(in) :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num)
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real (c_double ) , intent(in) :: dtmp_c(elec_num,4,nucl_num,0:cord_num,0:cord_num-1,walk_num)
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real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
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real (c_double ) , intent(in) :: een_rescaled_n_deriv_e(0:cord_num,nucl_num,4,elec_num,walk_num)
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real (c_double ) , intent(in) :: een_rescaled_n_deriv_e(elec_num,4,nucl_num,0:cord_num,walk_num)
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real (c_double ) , intent(out) :: factor_een_deriv_e(elec_num,4,walk_num)
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integer(c_int32_t), external :: qmckl_compute_factor_een_deriv_e_f
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@ -6374,7 +6381,7 @@ end function qmckl_compute_factor_een_deriv_e_f
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end function qmckl_compute_factor_een_deriv_e
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#+end_src
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*** Test
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#+begin_src python :results output :exports none :noweb yes
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import numpy as np
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