diff --git a/org/qmckl_forces.org b/org/qmckl_forces.org index f933315..4f08aa8 100644 --- a/org/qmckl_forces.org +++ b/org/qmckl_forces.org @@ -2380,10 +2380,6 @@ 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; @@ -2452,7 +2448,6 @@ 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, @@ -2488,7 +2483,6 @@ 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 | @@ -2499,7 +2493,7 @@ 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 @@ -2508,7 +2502,6 @@ 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) @@ -2562,7 +2555,6 @@ 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, @@ -3066,26 +3058,14 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een_g(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; - /* Check if en rescaled distance is provided */ - rc = qmckl_provide_een_rescaled_e_gl(context); - if(rc != QMCKL_SUCCESS) return rc; - /* Check if en rescaled distance derivatives is provided */ rc = qmckl_provide_een_rescaled_n_gl(context); if(rc != QMCKL_SUCCESS) return rc; - /* Check if en rescaled distance derivatives is provided */ - rc = qmckl_provide_een_rescaled_e_gl(context); - if(rc != QMCKL_SUCCESS) return rc; - /* Check if en rescaled distance derivatives is provided */ rc = qmckl_provide_jastrow_champ_c_vector_full(context); if(rc != QMCKL_SUCCESS) return rc; @@ -3166,9 +3146,7 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een_g(qmckl_context context) ctx->forces.forces_dtmp_c, ctx->forces.forces_een_n, ctx->jastrow_champ.een_rescaled_n, - ctx->jastrow_champ.een_rescaled_e, ctx->jastrow_champ.een_rescaled_n_gl, - ctx->jastrow_champ.een_rescaled_e_gl, ctx->forces.forces_jastrow_een_g); if (rc != QMCKL_SUCCESS) { @@ -3207,9 +3185,7 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een_g(qmckl_context context) | ~forces_dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][4][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients | | ~forces_een_n~ | ~double[walk_num][0:cord_num][3][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor | - | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-nucleus rescaled factor | | ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor | - | ~een_rescaled_e_gl~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor | | ~forces_jastrow_een_g~| ~double[walk_num][3][nucl_num][3][elec_num]~ | out | Derivative of Electron-nucleus jastrow | @@ -3218,7 +3194,7 @@ integer(qmckl_exit_code) function qmckl_compute_forces_jastrow_een_g( & context, walk_num, elec_num, nucl_num, & cord_num, dim_c_vector, c_vector_full, lkpm_combined_index, & en_distance, tmp_c, dtmp_c, forces_tmp_c, forces_dtmp_c, forces_een_n, een_rescaled_n, & - een_rescaled_e, een_rescaled_n_gl, een_rescaled_e_gl, forces_jastrow_een_g)& + een_rescaled_n_gl, forces_jastrow_een_g)& result(info) bind(C) use, intrinsic :: iso_c_binding use qmckl @@ -3234,9 +3210,7 @@ integer(qmckl_exit_code) function qmckl_compute_forces_jastrow_een_g( & real (c_double ) , intent(in) :: forces_dtmp_c(elec_num, 4, nucl_num,4,0:cord_num, 0:cord_num-1, walk_num) real (c_double ) , intent(in) :: forces_een_n(elec_num, 4, nucl_num, 3, 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_e(elec_num, elec_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) :: een_rescaled_e_gl(elec_num, 4, elec_num, 0:cord_num, walk_num) real (c_double ) , intent(out) :: forces_jastrow_een_g(elec_num,3,nucl_num,3,walk_num) integer*8 :: i, a, j, l, k, m, n, nw, ii, jj @@ -3308,9 +3282,7 @@ end function qmckl_compute_forces_jastrow_een_g const double* forces_dtmp_c, const double* forces_een_n, const double* een_rescaled_n, - const double* een_rescaled_e, const double* een_rescaled_n_gl, - const double* een_rescaled_e_gl, double* const forces_jastrow_een_g ); #+end_src @@ -3438,26 +3410,14 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een_l(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; - /* Check if en rescaled distance is provided */ - rc = qmckl_provide_een_rescaled_e_gl(context); - if(rc != QMCKL_SUCCESS) return rc; - /* Check if en rescaled distance derivatives is provided */ rc = qmckl_provide_een_rescaled_n_gl(context); if(rc != QMCKL_SUCCESS) return rc; - /* Check if en rescaled distance derivatives is provided */ - rc = qmckl_provide_een_rescaled_e_gl(context); - if(rc != QMCKL_SUCCESS) return rc; - /* Check if en rescaled distance derivatives is provided */ rc = qmckl_provide_jastrow_champ_c_vector_full(context); if(rc != QMCKL_SUCCESS) return rc; @@ -3538,9 +3498,7 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een_l(qmckl_context context) ctx->forces.forces_dtmp_c, ctx->forces.forces_een_n, ctx->jastrow_champ.een_rescaled_n, - ctx->jastrow_champ.een_rescaled_e, ctx->jastrow_champ.een_rescaled_n_gl, - ctx->jastrow_champ.een_rescaled_e_gl, ctx->forces.forces_jastrow_een_l); if (rc != QMCKL_SUCCESS) { @@ -3579,9 +3537,7 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een_l(qmckl_context context) | ~forces_dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][4][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients | | ~forces_een_n~ | ~double[walk_num][0:cord_num][3][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor | - | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-nucleus rescaled factor | | ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor | - | ~een_rescaled_e_gl~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor | | ~forces_jastrow_een_l~| ~double[walk_num][3][nucl_num]~ | out | Derivative of Electron-nucleus jastrow | @@ -3590,7 +3546,7 @@ integer(qmckl_exit_code) function qmckl_compute_forces_jastrow_een_l( & context, walk_num, elec_num, nucl_num, & cord_num, dim_c_vector, c_vector_full, lkpm_combined_index, & en_distance, tmp_c, dtmp_c, forces_tmp_c, forces_dtmp_c, forces_een_n, een_rescaled_n, & - een_rescaled_e, een_rescaled_n_gl, een_rescaled_e_gl, forces_jastrow_een_l)& + een_rescaled_n_gl, forces_jastrow_een_l)& result(info) bind(C) use, intrinsic :: iso_c_binding use qmckl @@ -3606,9 +3562,7 @@ integer(qmckl_exit_code) function qmckl_compute_forces_jastrow_een_l( & real (c_double ) , intent(in) :: forces_dtmp_c(elec_num, 4, nucl_num,4,0:cord_num, 0:cord_num-1, walk_num) real (c_double ) , intent(in) :: forces_een_n(elec_num, 4, nucl_num, 3, 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_e(elec_num, elec_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) :: een_rescaled_e_gl(elec_num, 4, elec_num, 0:cord_num, walk_num) real (c_double ) , intent(out) :: forces_jastrow_een_l(nucl_num,3,walk_num) integer*8 :: i, a, j, l, k, m, n, nw, ii, jj @@ -3690,9 +3644,7 @@ end function qmckl_compute_forces_jastrow_een_l const double* forces_dtmp_c, const double* forces_een_n, const double* een_rescaled_n, - const double* een_rescaled_e, const double* een_rescaled_n_gl, - const double* een_rescaled_e_gl, double* const forces_jastrow_een_l ); #+end_src @@ -3731,8 +3683,8 @@ for (int nw = 0; nw < walk_num; nw++){ for (int nw = 0; nw < walk_num; nw++){ for (int a = 0; a < nucl_num; a++) { for (int k = 0; k < 3; k++){ - printf("finite_difference_force_een_l_sum[%i][%i][%i] %+3.10f \n", nw,a,k,finite_difference_force_een_l_sum[nw][a][k]); - printf("forces_jastrow_een_l [%i][%i][%i] %+3.10f\n", nw,k,a,forces_jastrow_een_l[nw][k][a]); + //printf("finite_difference_force_een_l_sum[%i][%i][%i] %+3.10f \n", nw,a,k,finite_difference_force_een_l_sum[nw][a][k]); + //printf("forces_jastrow_een_l [%i][%i][%i] %+3.10f\n", nw,k,a,forces_jastrow_een_l[nw][k][a]); assert(fabs(finite_difference_force_een_l_sum[nw][a][k] - forces_jastrow_een_l[nw][k][a]) < 1.e-8); } }