From 371b943aac514a112cccae9c7b22da3ff32681fa Mon Sep 17 00:00:00 2001 From: vijay gopal chilkuri Date: Thu, 8 Jul 2021 11:36:47 +0530 Subject: [PATCH] Fixed some bugs in aord_vector dims. #22 --- org/qmckl_jastrow.org | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index b02fe06..8e2196c 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -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)