diff --git a/org/qmckl_forces.org b/org/qmckl_forces.org index e040937..57cbebe 100644 --- a/org/qmckl_forces.org +++ b/org/qmckl_forces.org @@ -2379,10 +2379,6 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een(qmckl_context context) if (ctx->jastrow_champ.cord_num > 0) { - /* Check if en rescaled distance is provided */ - rc = qmckl_provide_een_rescaled_e(context); - if(rc != QMCKL_SUCCESS) return rc; - /* Check if en rescaled distance derivatives is provided */ rc = qmckl_provide_een_rescaled_n(context); if(rc != QMCKL_SUCCESS) return rc; @@ -2451,7 +2447,6 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een(qmckl_context context) ctx->jastrow_champ.dim_c_vector, ctx->jastrow_champ.c_vector_full, ctx->jastrow_champ.lkpm_combined_index, - ctx->jastrow_champ.een_rescaled_e, ctx->jastrow_champ.een_rescaled_n, ctx->jastrow_champ.een_rescaled_n_gl, ctx->jastrow_champ.tmp_c, @@ -2487,7 +2482,6 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een(qmckl_context context) | ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector | | ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector | | ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | in | combined indices | - | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-nucleus rescaled | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor | | ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Electron-nucleus rescaled factor | | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | in | vector of non-zero coefficients | @@ -2498,7 +2492,7 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een(qmckl_context context) integer(qmckl_exit_code) function qmckl_compute_forces_jastrow_een( & context, walk_num, elec_num, nucl_num, cord_num,& dim_c_vector, c_vector_full, lkpm_combined_index, & - een_rescaled_e, een_rescaled_n, een_rescaled_n_gl, tmp_c, forces_tmp_c,forces_jastrow_een) & + een_rescaled_n, een_rescaled_n_gl, tmp_c, forces_tmp_c,forces_jastrow_een) & result(info) bind(C) use, intrinsic :: iso_c_binding use qmckl @@ -2507,7 +2501,6 @@ integer(qmckl_exit_code) function qmckl_compute_forces_jastrow_een( & integer (c_int64_t) , intent(in), value :: walk_num, elec_num, cord_num, nucl_num, dim_c_vector integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_c_vector,4) real (c_double ) , intent(in) :: c_vector_full(nucl_num, dim_c_vector) - real (c_double ) , intent(in) :: een_rescaled_e(elec_num, elec_num, 0:cord_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_gl(elec_num, 4, nucl_num, 0:cord_num, walk_num) real (c_double ) , intent(in) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num) @@ -2561,7 +2554,6 @@ end function qmckl_compute_forces_jastrow_een const int64_t dim_c_vector, const double* c_vector_full, const int64_t* lkpm_combined_index, - const double* een_rescaled_e, const double* een_rescaled_n, const double* een_rescaled_n_gl, const double* tmp_c,