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Working on factor_en.

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v1j4y 2022-02-11 15:45:16 +01:00
parent 19ad64a80b
commit f22e2b1d72
1 changed files with 15 additions and 12 deletions
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org/qmckl_jastrow.org
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@ -2240,11 +2240,11 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
*** Get *** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes #+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code qmckl_get_jastrow_factor_en(qmckl_context context, double* const factor_en); qmckl_exit_code qmckl_get_jastrow_factor_en(qmckl_context context, double* const factor_en, int64_t* size_max);
#+end_src #+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_jastrow_factor_en(qmckl_context context, double* const factor_en) qmckl_exit_code qmckl_get_jastrow_factor_en(qmckl_context context, double* const factor_en, int64_t* size_max)
{ {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT; return QMCKL_NULL_CONTEXT;
@ -2258,7 +2258,9 @@ qmckl_exit_code qmckl_get_jastrow_factor_en(qmckl_context context, double* const
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL); assert (ctx != NULL);
memcpy(factor_en, ctx->jastrow.factor_en, ctx->electron.walk_num*sizeof(double)); int64_t sze=ctx->electron.walk_num;
memcpy(factor_en, ctx->jastrow.factor_en, sze*sizeof(double));
(*size_max)=sze;
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
@ -2359,7 +2361,7 @@ integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num
integer*8 , intent(in) :: walk_num, elec_num, aord_num, nucl_num, type_nucl_num integer*8 , intent(in) :: walk_num, elec_num, aord_num, nucl_num, type_nucl_num
integer*8 , intent(in) :: type_nucl_vector(nucl_num) integer*8 , intent(in) :: type_nucl_vector(nucl_num)
double precision , intent(in) :: aord_vector(aord_num + 1, type_nucl_num) double precision , intent(in) :: aord_vector(aord_num + 1, type_nucl_num)
double precision , intent(in) :: en_distance_rescaled(walk_num, nucl_num, elec_num) double precision , intent(in) :: en_distance_rescaled(elec_num, nucl_num, walk_num)
double precision , intent(out) :: factor_en(walk_num) double precision , intent(out) :: factor_en(walk_num)
integer*8 :: i, a, p, ipar, nw integer*8 :: i, a, p, ipar, nw
@ -2397,18 +2399,18 @@ integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num
do nw =1, walk_num do nw =1, walk_num
do a = 1, nucl_num do a = 1, nucl_num
do i = 1, elec_num do i = 1, elec_num
x = en_distance_rescaled(nw, a, i) x = en_distance_rescaled(i, a, nw)
power_ser = 0.0d0 power_ser = 0.0d0
do p = 2, aord_num do p = 2, aord_num
x = x * en_distance_rescaled(nw, a, i) x = x * en_distance_rescaled(i, a, nw)
power_ser = power_ser + aord_vector(p + 1, type_nucl_vector(a)) * x power_ser = power_ser + aord_vector(p + 1, type_nucl_vector(a)) * x
end do end do
factor_en(nw) = factor_en(nw) + aord_vector(1, type_nucl_vector(a)) * & factor_en(nw) = factor_en(nw) + aord_vector(1, type_nucl_vector(a)) * &
en_distance_rescaled(nw, a, i) / & en_distance_rescaled(i, a, nw) / &
(1.0d0 + aord_vector(2, type_nucl_vector(a)) * & (1.0d0 + aord_vector(2, type_nucl_vector(a)) * &
en_distance_rescaled(nw, a, i)) & en_distance_rescaled(i, a, nw)) &
+ power_ser + power_ser
end do end do
@ -2464,7 +2466,7 @@ end function qmckl_compute_factor_en_f
integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num) integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num)
integer (c_int64_t) , intent(in) , value :: aord_num integer (c_int64_t) , intent(in) , value :: aord_num
real (c_double ) , intent(in) :: aord_vector(aord_num + 1, type_nucl_num) real (c_double ) , intent(in) :: aord_vector(aord_num + 1, type_nucl_num)
real (c_double ) , intent(in) :: en_distance_rescaled(walk_num, nucl_num, elec_num) real (c_double ) , intent(in) :: en_distance_rescaled(elec_num, nucl_num, walk_num)
real (c_double ) , intent(out) :: factor_en(walk_num) real (c_double ) , intent(out) :: factor_en(walk_num)
integer(c_int32_t), external :: qmckl_compute_factor_en_f integer(c_int32_t), external :: qmckl_compute_factor_en_f
@ -2515,7 +2517,8 @@ print("factor_en :",factor_en)
assert(qmckl_jastrow_provided(context)); assert(qmckl_jastrow_provided(context));
double factor_en[walk_num]; double factor_en[walk_num];
rc = qmckl_get_jastrow_factor_en(context, factor_en); size_max=0;
rc = qmckl_get_jastrow_factor_en(context, factor_en,&size_max);
// calculate factor_en // calculate factor_en
assert(fabs(factor_en[0]+5.865822569188727) < 1.e-12); assert(fabs(factor_en[0]+5.865822569188727) < 1.e-12);
@ -2657,8 +2660,8 @@ integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num,
integer*8 , intent(in) :: walk_num, elec_num, aord_num, nucl_num, type_nucl_num integer*8 , intent(in) :: walk_num, elec_num, aord_num, nucl_num, type_nucl_num
integer*8 , intent(in) :: type_nucl_vector(nucl_num) integer*8 , intent(in) :: type_nucl_vector(nucl_num)
double precision , intent(in) :: aord_vector(aord_num + 1, type_nucl_num) double precision , intent(in) :: aord_vector(aord_num + 1, type_nucl_num)
double precision , intent(in) :: en_distance_rescaled(walk_num, elec_num, nucl_num) double precision , intent(in) :: en_distance_rescaled(elec_num, nucl_num, walk_num)
double precision , intent(in) :: en_distance_rescaled_deriv_e(walk_num, 4, elec_num, nucl_num) double precision , intent(in) :: en_distance_rescaled_deriv_e(4, elec_num, nucl_num, walk_num)
double precision , intent(out) :: factor_en_deriv_e(elec_num,4,walk_num) double precision , intent(out) :: factor_en_deriv_e(elec_num,4,walk_num)
integer*8 :: i, a, p, ipar, nw, ii integer*8 :: i, a, p, ipar, nw, ii