diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index a4bfd06..6191ba5 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -2032,7 +2032,6 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context) ctx->jastrow.bord_vector, ctx->electron.ee_distance_rescaled, ctx->electron.ee_distance_rescaled_deriv_e, - ctx->jastrow.asymp_jasb, ctx->jastrow.factor_ee_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; @@ -2063,14 +2062,13 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context) | ~bord_vector~ | ~double[bord_num+1]~ | in | List of coefficients | | ~ee_distance_rescaled~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances | | ~ee_distance_rescaled_deriv_e~ | ~double[walk_num][4][elec_num][elec_num]~ | in | Electron-electron distances | - | ~asymp_jasb~ | ~double[2]~ | in | Electron-electron distances | | ~factor_ee_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_factor_ee_deriv_e_f( & +integer function qmckl_compute_factor_ee_deriv_e_doc_f( & context, walk_num, elec_num, up_num, bord_num, & bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, & - asymp_jasb, factor_ee_deriv_e) & + factor_ee_deriv_e) & result(info) use qmckl implicit none @@ -2079,10 +2077,9 @@ integer function qmckl_compute_factor_ee_deriv_e_f( & double precision , intent(in) :: bord_vector(bord_num + 1) double precision , intent(in) :: ee_distance_rescaled(elec_num, elec_num,walk_num) double precision , intent(in) :: ee_distance_rescaled_deriv_e(4,elec_num, elec_num,walk_num) !TODO - double precision , intent(in) :: asymp_jasb(2) double precision , intent(out) :: factor_ee_deriv_e(elec_num,4,walk_num) - integer*8 :: i, j, p, ipar, nw, ii + integer*8 :: i, j, p, nw, ii double precision :: x, spin_fact, y double precision :: den, invden, invden2, invden3, xinv double precision :: lap1, lap2, lap3, third @@ -2126,7 +2123,6 @@ integer function qmckl_compute_factor_ee_deriv_e_f( & invden2 = invden * invden invden3 = invden2 * invden xinv = 1.0d0 / (x + 1.0d-18) - ipar = 1 dx(1) = ee_distance_rescaled_deriv_e(1, i, j, nw) dx(2) = ee_distance_rescaled_deriv_e(2, i, j, nw) @@ -2168,7 +2164,120 @@ integer function qmckl_compute_factor_ee_deriv_e_f( & end do end do -end function qmckl_compute_factor_ee_deriv_e_f +end function qmckl_compute_factor_ee_deriv_e_doc_f + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes +qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* ee_distance_rescaled_deriv_e, + double* const factor_ee_deriv_e ) { + + int64_t ii; + double pow_ser_g[3]; + double dx[4]; + double x, spin_fact, y; + double den, invden, invden2, invden3, xinv; + double lap1, lap2, lap3, third; + + if (context == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + if (walk_num <= 0) { + return QMCKL_INVALID_ARG_2; + } + + if (elec_num <= 0) { + return QMCKL_INVALID_ARG_3; + } + + if (bord_num <= 0) { + return QMCKL_INVALID_ARG_4; + } + + + for (int nw = 0; nw < walk_num; ++nw) { + for (int ii = 0; ii < 4; ++ii) { + for (int j = 0; j < elec_num; ++j) { + factor_ee_deriv_e[j + ii * elec_num + nw * elec_num * 4] = 0.0; + } + } + } + + third = 1.0 / 3.0; + + for (int nw = 0; nw < walk_num; ++nw) { + for (int i = 0; i < elec_num; ++i) { + for (int j = 0; j < elec_num; ++j) { + x = ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num]; + if (fabs(x) < 1.0e-18) continue; + for (int ii = 0; ii < 3; ++ii){ + pow_ser_g[ii] = 0.0; + } + spin_fact = 1.0; + den = 1.0 + bord_vector[1] * x; + invden = 1.0 / den; + invden2 = invden * invden; + invden3 = invden2 * invden; + xinv = 1.0 / (x + 1.0e-18); + + dx[0] = ee_distance_rescaled_deriv_e[0 \ + + j * 4 + i * 4 * elec_num \ + + nw * 4 * elec_num * elec_num]; + dx[1] = ee_distance_rescaled_deriv_e[1 \ + + j * 4 + i * 4 * elec_num \ + + nw * 4 * elec_num * elec_num]; + dx[2] = ee_distance_rescaled_deriv_e[2 \ + + j * 4 + i * 4 * elec_num \ + + nw * 4 * elec_num * elec_num]; + dx[3] = ee_distance_rescaled_deriv_e[3 \ + + j * 4 + i * 4 * elec_num \ + + nw * 4 * elec_num * elec_num]; + + if((i <= (up_num-1) && j <= (up_num-1) ) || (i > (up_num-1) && j > (up_num-1))) { + spin_fact = 0.5; + } + + lap1 = 0.0; + lap2 = 0.0; + lap3 = 0.0; + for (int ii = 0; ii < 3; ++ii) { + x = ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num]; + if (fabs(x) < 1.0e-18) continue; + for (int p = 2; p < bord_num+1; ++p) { + y = p * bord_vector[(p-1) + 1] * x; + pow_ser_g[ii] = pow_ser_g[ii] + y * dx[ii]; + lap1 = lap1 + (p - 1) * y * xinv * dx[ii] * dx[ii]; + lap2 = lap2 + y; + x = x * ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num]; + } + + lap3 = lap3 - 2.0 * bord_vector[1] * dx[ii] * dx[ii]; + + factor_ee_deriv_e[i + ii * elec_num + nw * elec_num * 4 ] += \ + + spin_fact * bord_vector[0] * dx[ii] * invden2 \ + + pow_ser_g[ii] ; + } + + ii = 3; + lap2 = lap2 * dx[ii] * third; + lap3 = lap3 + den * dx[ii]; + lap3 = lap3 * (spin_fact * bord_vector[0] * invden3); + factor_ee_deriv_e[i + ii*elec_num + nw * elec_num * 4] += lap1 + lap2 + lap3; + + } + } + } + + return QMCKL_SUCCESS; +} #+end_src # #+CALL: generate_c_header(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) @@ -2184,17 +2293,16 @@ end function qmckl_compute_factor_ee_deriv_e_f const double* bord_vector, const double* ee_distance_rescaled, const double* ee_distance_rescaled_deriv_e, - const double* asymp_jasb, double* const factor_ee_deriv_e ); #+end_src - #+CALL: generate_c_interface(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) + #+CALL: generate_c_interface(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_factor_ee_deriv_e_doc") #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e & - (context, & +integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e_doc & + (context, & walk_num, & elec_num, & up_num, & @@ -2202,7 +2310,6 @@ end function qmckl_compute_factor_ee_deriv_e_f bord_vector, & ee_distance_rescaled, & ee_distance_rescaled_deriv_e, & - asymp_jasb, & factor_ee_deriv_e) & bind(C) result(info) @@ -2217,12 +2324,11 @@ end function qmckl_compute_factor_ee_deriv_e_f real (c_double ) , intent(in) :: bord_vector(bord_num+1) real (c_double ) , intent(in) :: ee_distance_rescaled(elec_num,elec_num,walk_num) real (c_double ) , intent(in) :: ee_distance_rescaled_deriv_e(elec_num,elec_num,4,walk_num) - real (c_double ) , intent(in) :: asymp_jasb(2) real (c_double ) , intent(out) :: factor_ee_deriv_e(elec_num,4,walk_num) - integer(c_int32_t), external :: qmckl_compute_factor_ee_deriv_e_f - info = qmckl_compute_factor_ee_deriv_e_f & - (context, & + integer(c_int32_t), external :: qmckl_compute_factor_ee_deriv_e_doc_f + info = qmckl_compute_factor_ee_deriv_e_doc_f & + (context, & walk_num, & elec_num, & up_num, & @@ -2230,11 +2336,60 @@ end function qmckl_compute_factor_ee_deriv_e_f bord_vector, & ee_distance_rescaled, & ee_distance_rescaled_deriv_e, & - asymp_jasb, & factor_ee_deriv_e) - end function qmckl_compute_factor_ee_deriv_e + end function qmckl_compute_factor_ee_deriv_e_doc #+end_src + + #+begin_src c :tangle (eval h_private_func) :comments org + qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* ee_distance_rescaled_deriv_e, + double* const factor_ee_deriv_e ); + #+end_src + + #+begin_src c :tangle (eval h_private_func) :comments org + qmckl_exit_code qmckl_compute_factor_ee_deriv_e_doc ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* ee_distance_rescaled_deriv_e, + double* const factor_ee_deriv_e ); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes + qmckl_exit_code qmckl_compute_factor_ee_deriv_e ( + const qmckl_context context, + const int64_t walk_num, + const int64_t elec_num, + const int64_t up_num, + const int64_t bord_num, + const double* bord_vector, + const double* ee_distance_rescaled, + const double* ee_distance_rescaled_deriv_e, + double* const factor_ee_deriv_e ) { + + #ifdef HAVE_HPC + return qmckl_compute_factor_ee_deriv_e_hpc(context, walk_num, elec_num, up_num, bord_num, bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, factor_ee_deriv_e ); + #else + return qmckl_compute_factor_ee_deriv_e_doc(context, walk_num, elec_num, up_num, bord_num, bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, factor_ee_deriv_e ); + #endif +} + #+end_src + + + + *** Test #+begin_src python :results output :exports none :noweb yes @@ -2353,7 +2508,6 @@ assert(fabs(factor_ee_deriv_e[0][0][0]-0.16364894652107934) < 1.e-12); assert(fabs(factor_ee_deriv_e[0][1][0]+0.6927548119830084 ) < 1.e-12); assert(fabs(factor_ee_deriv_e[0][2][0]-0.073267755223968 ) < 1.e-12); assert(fabs(factor_ee_deriv_e[0][3][0]-1.5111672803213185 ) < 1.e-12); - #+end_src ** Electron-nucleus component \(f_{en}\)