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https://github.com/TREX-CoE/qmckl.git
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Fixed een_rescaled_n.
This commit is contained in:
v1j4y
parent
cf005084f1
commit
367d0ff108
@ -3635,11 +3635,11 @@ assert(fabs(een_rescaled_e_deriv_e[0][2][1][0][5] + 0.5880599146214673 ) < 1.
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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(qmckl_context context, double* const distance_rescaled);
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qmckl_exit_code qmckl_get_jastrow_een_rescaled_n(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(qmckl_context context, double* const distance_rescaled)
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qmckl_exit_code qmckl_get_jastrow_een_rescaled_n(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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@ -3655,6 +3655,7 @@ qmckl_exit_code qmckl_get_jastrow_een_rescaled_n(qmckl_context context, double*
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size_t sze = ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num * (ctx->jastrow.cord_num + 1);
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memcpy(distance_rescaled, ctx->jastrow.een_rescaled_n, 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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@ -3738,7 +3739,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context)
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| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
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| ~rescale_factor_kappa_en~ | ~double~ | in | Factor to rescale ee distances |
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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][elec_num][nucl_num][0:cord_num]~ | out | Electron-nucleus rescaled distances |
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| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][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_een_rescaled_n_f(context, walk_num, elec_num, nucl_num, cord_num, rescale_factor_kappa_en, &
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@ -3753,7 +3754,7 @@ integer function qmckl_compute_een_rescaled_n_f(context, walk_num, elec_num, nuc
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integer*8 , intent(in) :: cord_num
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double precision , intent(in) :: rescale_factor_kappa_en
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double precision , intent(in) :: en_distance(elec_num,nucl_num,walk_num)
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double precision , intent(out) :: een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num)
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double precision , intent(out) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
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double precision :: x
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integer*8 :: i, a, k, l, nw
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@ -3789,18 +3790,18 @@ integer function qmckl_compute_een_rescaled_n_f(context, walk_num, elec_num, nuc
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do nw = 1, walk_num
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! prepare the actual een table
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een_rescaled_n(0, :, :, nw) = 1.0d0
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een_rescaled_n(:, :, 0, nw) = 1.0d0
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do a = 1, nucl_num
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do i = 1, elec_num
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een_rescaled_n(1, a, i, nw) = dexp(-rescale_factor_kappa_en * en_distance(i, a, nw))
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een_rescaled_n(i, a, 1, nw) = dexp(-rescale_factor_kappa_en * en_distance(i, a, nw))
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end do
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end do
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do l = 2, cord_num
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do a = 1, nucl_num
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do i = 1, elec_num
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een_rescaled_n(l, a, i, nw) = een_rescaled_n(l - 1, a, i, nw) * een_rescaled_n(1, a, i, nw)
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een_rescaled_n(i, a, l, nw) = een_rescaled_n(i, a, l - 1, nw) * een_rescaled_n(i, a, 1, nw)
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end do
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end do
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end do
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@ -3849,7 +3850,7 @@ end function qmckl_compute_een_rescaled_n_f
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integer (c_int64_t) , intent(in) , value :: cord_num
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real (c_double ) , intent(in) , value :: rescale_factor_kappa_en
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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(out) :: een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num)
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real (c_double ) , intent(out) :: een_rescaled_n(nucl_num,elec_num,0:cord_num,walk_num)
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integer(c_int32_t), external :: qmckl_compute_een_rescaled_n_f
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info = qmckl_compute_een_rescaled_n_f &
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@ -3912,16 +3913,17 @@ print(" een_rescaled_n[1, 5, 2] = ",een_rescaled_n[1, 5, 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[walk_num][elec_num][nucl_num][(cord_num + 1)];
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rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0]));
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double een_rescaled_n[walk_num][(cord_num + 1)][nucl_num][elec_num];
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size_max=0;
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rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0]),&size_max);
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// value of (0,2,1)
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assert(fabs(een_rescaled_n[0][2][0][1]-0.10612983920006765) < 1.e-12);
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assert(fabs(een_rescaled_n[0][3][0][1]-0.135652809635553) < 1.e-12);
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assert(fabs(een_rescaled_n[0][4][0][1]-0.023391817607642338) < 1.e-12);
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assert(fabs(een_rescaled_n[0][3][1][2]-0.880957224822116) < 1.e-12);
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assert(fabs(een_rescaled_n[0][4][1][2]-0.027185942659395074) < 1.e-12);
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assert(fabs(een_rescaled_n[0][5][1][2]-0.01343938025140174) < 1.e-12);
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assert(fabs(een_rescaled_n[0][1][0][2]-0.10612983920006765) < 1.e-12);
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assert(fabs(een_rescaled_n[0][1][0][3]-0.135652809635553) < 1.e-12);
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assert(fabs(een_rescaled_n[0][1][0][4]-0.023391817607642338) < 1.e-12);
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assert(fabs(een_rescaled_n[0][2][1][3]-0.880957224822116) < 1.e-12);
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assert(fabs(een_rescaled_n[0][2][1][4]-0.027185942659395074) < 1.e-12);
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assert(fabs(een_rescaled_n[0][2][1][5]-0.01343938025140174) < 1.e-12);
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#+end_src
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@ -4046,7 +4048,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context)
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| ~coord_new~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
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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][elec_num][nucl_num][0:cord_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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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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@ -4065,7 +4067,7 @@ integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f(context, walk_num
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double precision , intent(in) :: coord_new(elec_num,3,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(0:cord_num,nucl_num,elec_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,dimension(:,:,:),allocatable :: elnuc_dist_deriv_e
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double precision :: x, ria_inv, kappa_l
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@ -4130,7 +4132,7 @@ integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f(context, walk_num
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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(l, a, i, 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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@ -4986,7 +4988,7 @@ end function qmckl_compute_lkpm_combined_index_f
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| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
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| ~walk_num~ | ~int64_t~ | in | Number of walkers |
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| ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-electron rescaled factor |
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| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor |
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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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| ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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@ -5001,11 +5003,11 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, &
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integer*8 , intent(in) :: nucl_num
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integer*8 , intent(in) :: walk_num
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double precision , intent(in) :: een_rescaled_e(elec_num, elec_num, 0:cord_num, walk_num)
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double precision , intent(in) :: een_rescaled_n(0:cord_num, nucl_num, elec_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) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
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double precision :: x
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double precision,dimension(:,:,:,:),allocatable :: een_rescaled_e_T
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double precision,dimension(:,:,:,:),allocatable :: een_rescaled_n_T
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!double precision,dimension(:,:,:,:),allocatable :: een_rescaled_e_T
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!double precision,dimension(:,:,:,:),allocatable :: een_rescaled_n_T
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integer*8 :: i, j, a, l, kk, p, lmax, nw
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character :: TransA, TransB
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double precision :: alpha, beta
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@ -5017,7 +5019,7 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, &
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beta = 0.0d0
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!allocate(een_rescaled_e_T(elec_num,elec_num,0:cord_num,walk_num))
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allocate(een_rescaled_n_T(elec_num,nucl_num,0:cord_num,walk_num))
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!allocate(een_rescaled_n_T(elec_num,nucl_num,0:cord_num,walk_num))
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!do nw = 1,walk_num
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!do i = 1, elec_num
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! do j = 1, elec_num
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@ -5027,15 +5029,15 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, &
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! end do
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!end do
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!end do
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do nw = 1,walk_num
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do i = 1, elec_num
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do j = 1, nucl_num
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do l = 0,cord_num
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een_rescaled_n_T(i,j,l,nw) = een_rescaled_n(l,j,i,nw)
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end do
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end do
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end do
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end do
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!do nw = 1,walk_num
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!do i = 1, elec_num
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! do j = 1, nucl_num
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! do l = 0,cord_num
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! een_rescaled_n_T(i,j,l,nw) = een_rescaled_n(l,j,i,nw)
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! end do
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! end do
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!end do
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!end do
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info = QMCKL_SUCCESS
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@ -5063,14 +5065,14 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, &
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N = nucl_num*(cord_num + 1)
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K = elec_num
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LDA = size(een_rescaled_e,1)
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LDB = size(een_rescaled_n_T,1)
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LDB = size(een_rescaled_n,1)
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LDC = size(tmp_c,1)
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do nw=1, walk_num
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do i=0, cord_num-1
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info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
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een_rescaled_e(1,1,i,nw),LDA*1_8, &
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een_rescaled_n_T(1,1,0,nw),LDB*1_8, &
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een_rescaled_n(1,1,0,nw),LDB*1_8, &
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beta, &
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tmp_c(1,1,0,i,nw),LDC)
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end do
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@ -5084,7 +5086,7 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, &
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!end do
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!deallocate(een_rescaled_e_T)
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deallocate(een_rescaled_n_T)
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!deallocate(een_rescaled_n_T)
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end function qmckl_compute_tmp_c_f
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#+end_src
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@ -5121,7 +5123,7 @@ end function qmckl_compute_tmp_c_f
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integer (c_int64_t) , intent(in) , value :: nucl_num
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integer (c_int64_t) , intent(in) , value :: walk_num
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real (c_double ) , intent(in) :: een_rescaled_e(elec_num,elec_num,0:cord_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(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
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real (c_double ) , intent(out) :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num)
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integer(c_int32_t), external :: qmckl_compute_tmp_c_f
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@ -5147,7 +5149,7 @@ end function qmckl_compute_tmp_c_f
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| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
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| ~walk_num~ | ~int64_t~ | in | Number of walkers |
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| ~een_rescaled_e_deriv_e~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | in | Electron-electron rescaled factor derivatives |
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| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor |
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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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| ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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@ -5162,7 +5164,7 @@ integer function qmckl_compute_dtmp_c_f(context, cord_num, elec_num, nucl_num, &
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integer*8 , intent(in) :: nucl_num
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integer*8 , intent(in) :: walk_num
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double precision , intent(in) :: een_rescaled_e_deriv_e(elec_num, 4, elec_num, 0:cord_num, walk_num)
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double precision , intent(in) :: een_rescaled_n(0:cord_num, nucl_num, elec_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) :: dtmp_c(elec_num, 4, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
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double precision :: x
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integer*8 :: i, j, a, l, kk, p, lmax, nw, ii
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@ -5170,7 +5172,7 @@ integer function qmckl_compute_dtmp_c_f(context, cord_num, elec_num, nucl_num, &
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double precision :: alpha, beta
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integer*8 :: M, N, K, LDA, LDB, LDC
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!double precision,dimension(:,:,:,:,:),allocatable :: een_rescaled_e_deriv_e_T
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double precision,dimension(:,:,:,:),allocatable :: een_rescaled_n_T
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!double precision,dimension(:,:,:,:),allocatable :: een_rescaled_n_T
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TransA = 'N'
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TransB = 'N'
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@ -5180,8 +5182,8 @@ integer function qmckl_compute_dtmp_c_f(context, cord_num, elec_num, nucl_num, &
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info = QMCKL_SUCCESS
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!allocate(een_rescaled_e_deriv_e_T(elec_num,4,elec_num,0:cord_num,walk_num))
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allocate(een_rescaled_n_T(elec_num,nucl_num,0:cord_num,walk_num))
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do nw = 1,walk_num
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!allocate(een_rescaled_n_T(elec_num,nucl_num,0:cord_num,walk_num))
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!do nw = 1,walk_num
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!do i = 1, elec_num
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! do ii = 1, 4
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! do j = 1, elec_num
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@ -5191,14 +5193,14 @@ integer function qmckl_compute_dtmp_c_f(context, cord_num, elec_num, nucl_num, &
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! end do
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! end do
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!end do
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do i = 1, elec_num
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do j = 1, nucl_num
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do l = 0,cord_num
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een_rescaled_n_T(i,j,l,nw) = een_rescaled_n(l,j,i,nw)
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end do
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end do
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end do
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end do
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!do i = 1, elec_num
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! do j = 1, nucl_num
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! do l = 0,cord_num
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! een_rescaled_n_T(i,j,l,nw) = een_rescaled_n(l,j,i,nw)
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! end do
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! end do
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!end do
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!end do
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||||
if (context == QMCKL_NULL_CONTEXT) then
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
@ -5224,21 +5226,21 @@ integer function qmckl_compute_dtmp_c_f(context, cord_num, elec_num, nucl_num, &
|
||||
N = nucl_num*(cord_num + 1)
|
||||
K = elec_num
|
||||
LDA = 4*size(een_rescaled_e_deriv_e,1)
|
||||
LDB = size(een_rescaled_n_T,1)
|
||||
LDB = size(een_rescaled_n,1)
|
||||
LDC = 4*size(dtmp_c,1)
|
||||
|
||||
do nw=1, walk_num
|
||||
do i=0, cord_num-1
|
||||
info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
|
||||
een_rescaled_e_deriv_e(1,1,1,i,nw),LDA*1_8, &
|
||||
een_rescaled_n_T(1,1,0,nw),LDB*1_8, &
|
||||
een_rescaled_n(1,1,0,nw),LDB*1_8, &
|
||||
beta, &
|
||||
dtmp_c(1,1,1,0,i,nw),LDC)
|
||||
end do
|
||||
end do
|
||||
|
||||
!deallocate(een_rescaled_e_deriv_e_T)
|
||||
deallocate(een_rescaled_n_T)
|
||||
!deallocate(een_rescaled_n_T)
|
||||
end function qmckl_compute_dtmp_c_f
|
||||
#+end_src
|
||||
|
||||
@ -5275,7 +5277,7 @@ end function qmckl_compute_dtmp_c_f
|
||||
integer (c_int64_t) , intent(in) , value :: nucl_num
|
||||
integer (c_int64_t) , intent(in) , value :: walk_num
|
||||
real (c_double ) , intent(in) :: een_rescaled_e_deriv_e(elec_num,4,elec_num,0:cord_num,walk_num)
|
||||
real (c_double ) , intent(in) :: een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num)
|
||||
real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
|
||||
real (c_double ) , intent(out) :: dtmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_dtmp_c_f
|
||||
@ -5669,7 +5671,7 @@ end function qmckl_compute_factor_een_naive_f
|
||||
| ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | in | full coefficient vector |
|
||||
| ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | in | combined indices |
|
||||
| ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | vector of non-zero coefficients | |
|
||||
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor |
|
||||
| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
|
||||
| ~factor_een~ | ~double[walk_num]~ | out | Electron-nucleus jastrow |
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
@ -5684,7 +5686,7 @@ integer function qmckl_compute_factor_een_f(context, walk_num, elec_num, nucl_nu
|
||||
integer*8 , intent(in) :: lkpm_combined_index(dim_cord_vect,4)
|
||||
double precision , intent(in) :: cord_vect_full(nucl_num, dim_cord_vect)
|
||||
double precision , intent(in) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
|
||||
double precision , intent(in) :: een_rescaled_n(0:cord_num, nucl_num, elec_num, walk_num)
|
||||
double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
|
||||
double precision , intent(out) :: factor_een(walk_num)
|
||||
|
||||
integer*8 :: i, a, j, l, k, p, m, n, nw
|
||||
@ -5732,7 +5734,7 @@ integer function qmckl_compute_factor_een_f(context, walk_num, elec_num, nucl_nu
|
||||
|
||||
accu = 0.0d0
|
||||
do j = 1, elec_num
|
||||
accu = accu + een_rescaled_n(m,a,j,nw) * tmp_c(j,a,m+l,k,nw)
|
||||
accu = accu + een_rescaled_n(j,a,m,nw) * tmp_c(j,a,m+l,k,nw)
|
||||
end do
|
||||
factor_een(nw) = factor_een(nw) + accu * cn
|
||||
end do
|
||||
@ -5790,7 +5792,7 @@ end function qmckl_compute_factor_een_f
|
||||
real (c_double ) , intent(in) :: cord_vect_full(nucl_num,dim_cord_vect)
|
||||
integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_cord_vect,4)
|
||||
real (c_double ) , intent(in) :: een_rescaled_e(0:cord_num,elec_num,elec_num,walk_num)
|
||||
real (c_double ) , intent(in) :: een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num)
|
||||
real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
|
||||
real (c_double ) , intent(out) :: factor_een(walk_num)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_factor_een_f
|
||||
@ -6202,7 +6204,7 @@ end function qmckl_compute_factor_een_deriv_e_naive_f
|
||||
| ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | in | combined indices |
|
||||
| ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | in | Temporary intermediate tensor |
|
||||
| ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients |
|
||||
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor |
|
||||
| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
|
||||
| ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | in | Derivative of Electron-nucleus rescaled factor |
|
||||
| ~factor_een_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Derivative of Electron-nucleus jastrow |
|
||||
|
||||
@ -6220,7 +6222,7 @@ integer function qmckl_compute_factor_een_deriv_e_f(context, walk_num, elec_num,
|
||||
double precision , intent(in) :: cord_vect_full(nucl_num, dim_cord_vect)
|
||||
double precision , intent(in) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
|
||||
double precision , intent(in) :: dtmp_c(elec_num, 4, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
|
||||
double precision , intent(in) :: een_rescaled_n(0:cord_num, nucl_num, elec_num, walk_num)
|
||||
double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
|
||||
double precision , intent(in) :: een_rescaled_n_deriv_e(0:cord_num, nucl_num, 4, elec_num, walk_num)
|
||||
double precision , intent(out) :: factor_een_deriv_e(elec_num,4,walk_num)
|
||||
|
||||
@ -6271,8 +6273,8 @@ integer function qmckl_compute_factor_een_deriv_e_f(context, walk_num, elec_num,
|
||||
do j = 1, elec_num
|
||||
factor_een_deriv_e(j,ii,nw) = factor_een_deriv_e(j,ii,nw) + (&
|
||||
tmp_c(j,a,m,k,nw) * een_rescaled_n_deriv_e(m+l,a,ii,j,nw) + &
|
||||
(dtmp_c(j,ii,a,m,k,nw)) * een_rescaled_n(m+l,a,j,nw) + &
|
||||
(dtmp_c(j,ii,a,m+l,k,nw)) * een_rescaled_n(m,a,j,nw) + &
|
||||
(dtmp_c(j,ii,a,m,k,nw)) * een_rescaled_n(j,a,m+l,nw) + &
|
||||
(dtmp_c(j,ii,a,m+l,k,nw)) * een_rescaled_n(j,a,m ,nw) + &
|
||||
tmp_c(j,a,m+l,k,nw) * een_rescaled_n_deriv_e(m,a,ii,j,nw) &
|
||||
) * cn
|
||||
end do
|
||||
@ -6350,7 +6352,7 @@ end function qmckl_compute_factor_een_deriv_e_f
|
||||
integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_cord_vect,4)
|
||||
real (c_double ) , intent(in) :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num)
|
||||
real (c_double ) , intent(in) :: dtmp_c(elec_num,4,nucl_num,0:cord_num,0:cord_num-1,walk_num)
|
||||
real (c_double ) , intent(in) :: een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num)
|
||||
real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
|
||||
real (c_double ) , intent(in) :: een_rescaled_n_deriv_e(0:cord_num,nucl_num,4,elec_num,walk_num)
|
||||
real (c_double ) , intent(out) :: factor_een_deriv_e(elec_num,4,walk_num)
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user