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Fixed some bugs in aord_vector dims. #22

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This commit is contained in:
vijay gopal chilkuri 2021-07-08 11:36:47 +05:30
parent dcff0cf4b4
commit 371b943aac
1 changed files with 9 additions and 9 deletions
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18
org/qmckl_jastrow.org
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@ -1428,9 +1428,9 @@ assert(qmckl_jastrow_provided(context));
double asymp_jasb[2];
rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb);
//// calculate asymp_jasb
//assert(fabs(asymp_jasb[0]-0.5323750557252571) < 1.e-12);
//assert(fabs(asymp_jasb[1]-0.31567342786262853) < 1.e-12);
// calculate asymp_jasb
assert(fabs(asymp_jasb[0]-0.5323750557252571) < 1.e-12);
assert(fabs(asymp_jasb[1]-0.31567342786262853) < 1.e-12);
#+end_src
@ -1558,7 +1558,7 @@ integer function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num,
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: walk_num, elec_num, bord_num, up_num
double precision , intent(in) :: bord_vector(bord_num)
double precision , intent(in) :: bord_vector(bord_num + 1)
double precision , intent(in) :: ee_distance_rescaled(walk_num, elec_num, elec_num)
double precision , intent(in) :: asymp_jasb(2)
double precision , intent(out) :: factor_ee(walk_num)
@ -1864,7 +1864,7 @@ integer function qmckl_compute_factor_ee_deriv_e_f(context, walk_num, elec_num,
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: walk_num, elec_num, bord_num, up_num
double precision , intent(in) :: bord_vector(bord_num)
double precision , intent(in) :: bord_vector(bord_num + 1)
double precision , intent(in) :: ee_distance_rescaled(walk_num, elec_num, elec_num)
double precision , intent(in) :: ee_distance_rescaled_deriv_e(walk_num, 4, elec_num, elec_num)
double precision , intent(in) :: asymp_jasb(2)
@ -2283,7 +2283,7 @@ integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: walk_num, elec_num, aord_num, nucl_num, type_nucl_num
integer*8 , intent(in) :: type_nucl_vector(type_nucl_num)
double precision , intent(in) :: aord_vector(aord_num, 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(out) :: factor_en(walk_num)
@ -2388,7 +2388,7 @@ end function qmckl_compute_factor_en_f
integer (c_int64_t) , intent(in) , value :: type_nucl_num
integer (c_int64_t) , intent(in) :: type_nucl_vector(type_nucl_num)
integer (c_int64_t) , intent(in) , value :: aord_num
real (c_double ) , intent(in) :: aord_vector(type_nucl_num,aord_num + 1)
real (c_double ) , intent(in) :: aord_vector(aord_num + 1, type_nucl_num)
real (c_double ) , intent(in) :: en_distance_rescaled(elec_num,nucl_num,walk_num)
real (c_double ) , intent(out) :: factor_en(walk_num)
@ -2579,7 +2579,7 @@ integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num,
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: walk_num, elec_num, aord_num, nucl_num, type_nucl_num
integer*8 , intent(in) :: type_nucl_vector(type_nucl_num)
double precision , intent(in) :: aord_vector(aord_num, 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_deriv_e(walk_num, 4, elec_num, nucl_num)
double precision , intent(out) :: factor_en_deriv_e(elec_num,4,walk_num)
@ -2717,7 +2717,7 @@ end function qmckl_compute_factor_en_deriv_e_f
integer (c_int64_t) , intent(in) , value :: type_nucl_num
integer (c_int64_t) , intent(in) :: type_nucl_vector(type_nucl_num)
integer (c_int64_t) , intent(in) , value :: aord_num
real (c_double ) , intent(in) :: aord_vector(type_nucl_num,aord_num + 1)
real (c_double ) , intent(in) :: aord_vector(aord_num + 1, type_nucl_num)
real (c_double ) , intent(in) :: en_distance_rescaled(elec_num,nucl_num,walk_num)
real (c_double ) , intent(in) :: en_distance_rescaled_deriv_e(elec_num,nucl_num,4,walk_num)
real (c_double ) , intent(out) :: factor_en_deriv_e(elec_num,4,walk_num)