diff --git a/org/qmckl_forces.org b/org/qmckl_forces.org index c9b9145..e040937 100644 --- a/org/qmckl_forces.org +++ b/org/qmckl_forces.org @@ -3062,26 +3062,14 @@ 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; @@ -3162,9 +3150,7 @@ 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) { @@ -3203,9 +3189,7 @@ 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 | @@ -3214,7 +3198,7 @@ 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_e_gl, forces_jastrow_een_g)& result(info) bind(C) use, intrinsic :: iso_c_binding use qmckl @@ -3230,9 +3214,7 @@ 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 @@ -3304,9 +3286,7 @@ 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 @@ -3434,26 +3414,14 @@ 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; @@ -3534,9 +3502,7 @@ 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) { @@ -3575,9 +3541,7 @@ 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 | @@ -3586,7 +3550,7 @@ 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 @@ -3602,9 +3566,7 @@ 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 @@ -3686,9 +3648,7 @@ 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