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removed unused variable in doc and hpc of compute_factor_ee_deriv_e

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Gianfranco Abrusci 2022-04-07 16:21:29 +02:00
parent 61495786db
commit 0a3f427ace
1 changed files with 10 additions and 23 deletions
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@ -2032,7 +2032,6 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context)
ctx->jastrow.bord_vector, ctx->jastrow.bord_vector,
ctx->electron.ee_distance_rescaled, ctx->electron.ee_distance_rescaled,
ctx->electron.ee_distance_rescaled_deriv_e, ctx->electron.ee_distance_rescaled_deriv_e,
ctx->jastrow.asymp_jasb,
ctx->jastrow.factor_ee_deriv_e); ctx->jastrow.factor_ee_deriv_e);
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return rc; 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 | | ~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~ | ~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 | | ~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 | | ~factor_ee_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_ee_deriv_e_doc_f( & integer function qmckl_compute_factor_ee_deriv_e_doc_f( &
context, walk_num, elec_num, up_num, bord_num, & context, walk_num, elec_num, up_num, bord_num, &
bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, & bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, &
asymp_jasb, factor_ee_deriv_e) & factor_ee_deriv_e) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
@ -2079,10 +2077,9 @@ integer function qmckl_compute_factor_ee_deriv_e_doc_f( &
double precision , intent(in) :: bord_vector(bord_num + 1) 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(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) :: 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) 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 :: x, spin_fact, y
double precision :: den, invden, invden2, invden3, xinv double precision :: den, invden, invden2, invden3, xinv
double precision :: lap1, lap2, lap3, third double precision :: lap1, lap2, lap3, third
@ -2126,7 +2123,6 @@ integer function qmckl_compute_factor_ee_deriv_e_doc_f( &
invden2 = invden * invden invden2 = invden * invden
invden3 = invden2 * invden invden3 = invden2 * invden
xinv = 1.0d0 / (x + 1.0d-18) xinv = 1.0d0 / (x + 1.0d-18)
ipar = 1
dx(1) = ee_distance_rescaled_deriv_e(1, i, j, nw) dx(1) = ee_distance_rescaled_deriv_e(1, i, j, nw)
dx(2) = ee_distance_rescaled_deriv_e(2, i, j, nw) dx(2) = ee_distance_rescaled_deriv_e(2, i, j, nw)
@ -2181,15 +2177,14 @@ qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc(
const double* bord_vector, const double* bord_vector,
const double* ee_distance_rescaled, const double* ee_distance_rescaled,
const double* ee_distance_rescaled_deriv_e, const double* ee_distance_rescaled_deriv_e,
const double* asymp_jasb,
double* const factor_ee_deriv_e ) { double* const factor_ee_deriv_e ) {
int ipar, ii; int64_t ii;
double pow_ser_g[3]; double pow_ser_g[3];
double dx[4]; double dx[4];
double x, spin_fact, y; double x, spin_fact, y;
double den, invden, invden2, invden3, xinv; double den, invden, invden2, invden3, xinv;
double lap1, lap2, lap3, third; double lap1, lap2, lap3, third;
if (context == QMCKL_NULL_CONTEXT) { if (context == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT; return QMCKL_INVALID_CONTEXT;
@ -2232,7 +2227,6 @@ qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc(
invden2 = invden * invden; invden2 = invden * invden;
invden3 = invden2 * invden; invden3 = invden2 * invden;
xinv = 1.0 / (x + 1.0e-18); xinv = 1.0 / (x + 1.0e-18);
ipar = 0;
dx[0] = ee_distance_rescaled_deriv_e[0 \ dx[0] = ee_distance_rescaled_deriv_e[0 \
+ j * 4 + i * 4 * elec_num \ + j * 4 + i * 4 * elec_num \
@ -2299,7 +2293,6 @@ qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc(
const double* bord_vector, const double* bord_vector,
const double* ee_distance_rescaled, const double* ee_distance_rescaled,
const double* ee_distance_rescaled_deriv_e, const double* ee_distance_rescaled_deriv_e,
const double* asymp_jasb,
double* const factor_ee_deriv_e ); double* const factor_ee_deriv_e );
#+end_src #+end_src
@ -2317,7 +2310,6 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e_doc &
bord_vector, & bord_vector, &
ee_distance_rescaled, & ee_distance_rescaled, &
ee_distance_rescaled_deriv_e, & ee_distance_rescaled_deriv_e, &
asymp_jasb, &
factor_ee_deriv_e) & factor_ee_deriv_e) &
bind(C) result(info) bind(C) result(info)
@ -2332,7 +2324,6 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e_doc &
real (c_double ) , intent(in) :: bord_vector(bord_num+1) 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(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) :: 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) 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_doc_f integer(c_int32_t), external :: qmckl_compute_factor_ee_deriv_e_doc_f
@ -2345,7 +2336,6 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e_doc &
bord_vector, & bord_vector, &
ee_distance_rescaled, & ee_distance_rescaled, &
ee_distance_rescaled_deriv_e, & ee_distance_rescaled_deriv_e, &
asymp_jasb, &
factor_ee_deriv_e) factor_ee_deriv_e)
end function qmckl_compute_factor_ee_deriv_e_doc end function qmckl_compute_factor_ee_deriv_e_doc
@ -2361,7 +2351,6 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e_doc &
const double* bord_vector, const double* bord_vector,
const double* ee_distance_rescaled, const double* ee_distance_rescaled,
const double* ee_distance_rescaled_deriv_e, const double* ee_distance_rescaled_deriv_e,
const double* asymp_jasb,
double* const factor_ee_deriv_e ); double* const factor_ee_deriv_e );
#+end_src #+end_src
@ -2375,7 +2364,6 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e_doc &
const double* bord_vector, const double* bord_vector,
const double* ee_distance_rescaled, const double* ee_distance_rescaled,
const double* ee_distance_rescaled_deriv_e, const double* ee_distance_rescaled_deriv_e,
const double* asymp_jasb,
double* const factor_ee_deriv_e ); double* const factor_ee_deriv_e );
#+end_src #+end_src
@ -2389,13 +2377,12 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e_doc &
const double* bord_vector, const double* bord_vector,
const double* ee_distance_rescaled, const double* ee_distance_rescaled,
const double* ee_distance_rescaled_deriv_e, const double* ee_distance_rescaled_deriv_e,
const double* asymp_jasb,
double* const factor_ee_deriv_e ) { double* const factor_ee_deriv_e ) {
#ifdef HAVE_HPC #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, asymp_jasb, factor_ee_deriv_e ); 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 #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, asymp_jasb, factor_ee_deriv_e ); 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 #endif
} }
#+end_src #+end_src