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Merge pull request #76 from GianFree/jastrow_hpc

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Jastrow hpc
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Anthony Scemama 2022-04-07 19:41:01 +02:00 committed by GitHub
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1 changed files with 174 additions and 20 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->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 \(f_{en}\)