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Fixed een_rescaled_n.

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v1j4y 2022-02-11 17:19:36 +01:00
parent cf005084f1
commit 367d0ff108
1 changed files with 65 additions and 63 deletions
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org/qmckl_jastrow.org
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@ -3635,11 +3635,11 @@ assert(fabs(een_rescaled_e_deriv_e[0][2][1][0][5] + 0.5880599146214673 ) < 1.
*** 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_een_rescaled_n(qmckl_context context, double* const distance_rescaled); qmckl_exit_code qmckl_get_jastrow_een_rescaled_n(qmckl_context context, double* const distance_rescaled, 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_een_rescaled_n(qmckl_context context, double* const distance_rescaled) qmckl_exit_code qmckl_get_jastrow_een_rescaled_n(qmckl_context context, double* const distance_rescaled, 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;
@ -3655,6 +3655,7 @@ qmckl_exit_code qmckl_get_jastrow_een_rescaled_n(qmckl_context context, double*
size_t sze = ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num * (ctx->jastrow.cord_num + 1); size_t sze = ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num * (ctx->jastrow.cord_num + 1);
memcpy(distance_rescaled, ctx->jastrow.een_rescaled_n, sze * sizeof(double)); memcpy(distance_rescaled, ctx->jastrow.een_rescaled_n, sze * sizeof(double));
(*size_max)=sze;
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
@ -3738,7 +3739,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context)
| ~cord_num~ | ~int64_t~ | in | Order of polynomials | | ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~rescale_factor_kappa_en~ | ~double~ | in | Factor to rescale ee distances | | ~rescale_factor_kappa_en~ | ~double~ | in | Factor to rescale ee distances |
| ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances | | ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | out | Electron-nucleus rescaled distances | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | out | Electron-nucleus rescaled 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_een_rescaled_n_f(context, walk_num, elec_num, nucl_num, cord_num, rescale_factor_kappa_en, & integer function qmckl_compute_een_rescaled_n_f(context, walk_num, elec_num, nucl_num, cord_num, rescale_factor_kappa_en, &
@ -3753,7 +3754,7 @@ integer function qmckl_compute_een_rescaled_n_f(context, walk_num, elec_num, nuc
integer*8 , intent(in) :: cord_num integer*8 , intent(in) :: cord_num
double precision , intent(in) :: rescale_factor_kappa_en double precision , intent(in) :: rescale_factor_kappa_en
double precision , intent(in) :: en_distance(elec_num,nucl_num,walk_num) double precision , intent(in) :: en_distance(elec_num,nucl_num,walk_num)
double precision , intent(out) :: een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num) double precision , intent(out) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
double precision :: x double precision :: x
integer*8 :: i, a, k, l, nw integer*8 :: i, a, k, l, nw
@ -3789,18 +3790,18 @@ integer function qmckl_compute_een_rescaled_n_f(context, walk_num, elec_num, nuc
do nw = 1, walk_num do nw = 1, walk_num
! prepare the actual een table ! prepare the actual een table
een_rescaled_n(0, :, :, nw) = 1.0d0 een_rescaled_n(:, :, 0, nw) = 1.0d0
do a = 1, nucl_num do a = 1, nucl_num
do i = 1, elec_num do i = 1, elec_num
een_rescaled_n(1, a, i, nw) = dexp(-rescale_factor_kappa_en * en_distance(i, a, nw)) een_rescaled_n(i, a, 1, nw) = dexp(-rescale_factor_kappa_en * en_distance(i, a, nw))
end do end do
end do end do
do l = 2, cord_num do l = 2, cord_num
do a = 1, nucl_num do a = 1, nucl_num
do i = 1, elec_num do i = 1, elec_num
een_rescaled_n(l, a, i, nw) = een_rescaled_n(l - 1, a, i, nw) * een_rescaled_n(1, a, i, nw) een_rescaled_n(i, a, l, nw) = een_rescaled_n(i, a, l - 1, nw) * een_rescaled_n(i, a, 1, nw)
end do end do
end do end do
end do end do
@ -3849,7 +3850,7 @@ end function qmckl_compute_een_rescaled_n_f
integer (c_int64_t) , intent(in) , value :: cord_num integer (c_int64_t) , intent(in) , value :: cord_num
real (c_double ) , intent(in) , value :: rescale_factor_kappa_en real (c_double ) , intent(in) , value :: rescale_factor_kappa_en
real (c_double ) , intent(in) :: en_distance(nucl_num,elec_num,walk_num) real (c_double ) , intent(in) :: en_distance(nucl_num,elec_num,walk_num)
real (c_double ) , intent(out) :: een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num) real (c_double ) , intent(out) :: een_rescaled_n(nucl_num,elec_num,0:cord_num,walk_num)
integer(c_int32_t), external :: qmckl_compute_een_rescaled_n_f integer(c_int32_t), external :: qmckl_compute_een_rescaled_n_f
info = qmckl_compute_een_rescaled_n_f & info = qmckl_compute_een_rescaled_n_f &
@ -3912,16 +3913,17 @@ print(" een_rescaled_n[1, 5, 2] = ",een_rescaled_n[1, 5, 2])
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test)
assert(qmckl_electron_provided(context)); assert(qmckl_electron_provided(context));
double een_rescaled_n[walk_num][elec_num][nucl_num][(cord_num + 1)]; double een_rescaled_n[walk_num][(cord_num + 1)][nucl_num][elec_num];
rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])); size_max=0;
rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0]),&size_max);
// value of (0,2,1) // value of (0,2,1)
assert(fabs(een_rescaled_n[0][2][0][1]-0.10612983920006765) < 1.e-12); assert(fabs(een_rescaled_n[0][1][0][2]-0.10612983920006765) < 1.e-12);
assert(fabs(een_rescaled_n[0][3][0][1]-0.135652809635553) < 1.e-12); assert(fabs(een_rescaled_n[0][1][0][3]-0.135652809635553) < 1.e-12);
assert(fabs(een_rescaled_n[0][4][0][1]-0.023391817607642338) < 1.e-12); assert(fabs(een_rescaled_n[0][1][0][4]-0.023391817607642338) < 1.e-12);
assert(fabs(een_rescaled_n[0][3][1][2]-0.880957224822116) < 1.e-12); assert(fabs(een_rescaled_n[0][2][1][3]-0.880957224822116) < 1.e-12);
assert(fabs(een_rescaled_n[0][4][1][2]-0.027185942659395074) < 1.e-12); assert(fabs(een_rescaled_n[0][2][1][4]-0.027185942659395074) < 1.e-12);
assert(fabs(een_rescaled_n[0][5][1][2]-0.01343938025140174) < 1.e-12); assert(fabs(een_rescaled_n[0][2][1][5]-0.01343938025140174) < 1.e-12);
#+end_src #+end_src
@ -4046,7 +4048,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context)
| ~coord_new~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | | ~coord_new~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | | ~coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates |
| ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances | | ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus distances | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus distances |
| ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | out | Electron-nucleus rescaled distances | | ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | out | Electron-nucleus rescaled distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
@ -4065,7 +4067,7 @@ integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f(context, walk_num
double precision , intent(in) :: coord_new(elec_num,3,walk_num) double precision , intent(in) :: coord_new(elec_num,3,walk_num)
double precision , intent(in) :: coord(nucl_num,3) double precision , intent(in) :: coord(nucl_num,3)
double precision , intent(in) :: en_distance(elec_num,nucl_num,walk_num) double precision , intent(in) :: en_distance(elec_num,nucl_num,walk_num)
double precision , intent(in) :: een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num) double precision , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
double precision , intent(out) :: een_rescaled_n_deriv_e(0:cord_num,nucl_num,4,elec_num,walk_num) double precision , intent(out) :: een_rescaled_n_deriv_e(0:cord_num,nucl_num,4,elec_num,walk_num)
double precision,dimension(:,:,:),allocatable :: elnuc_dist_deriv_e double precision,dimension(:,:,:),allocatable :: elnuc_dist_deriv_e
double precision :: x, ria_inv, kappa_l double precision :: x, ria_inv, kappa_l
@ -4130,7 +4132,7 @@ integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f(context, walk_num
do ii = 1, 4 do ii = 1, 4
een_rescaled_n_deriv_e(l, a, ii, i, nw) = een_rescaled_n_deriv_e(l, a, ii, i, nw) * & een_rescaled_n_deriv_e(l, a, ii, i, nw) = een_rescaled_n_deriv_e(l, a, ii, i, nw) * &
een_rescaled_n(l, a, i, nw) een_rescaled_n(i, a, l, nw)
end do end do
end do end do
end do end do
@ -4986,7 +4988,7 @@ end function qmckl_compute_lkpm_combined_index_f
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii | | ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| ~walk_num~ | ~int64_t~ | in | Number of walkers | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-electron rescaled factor | | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-electron rescaled factor |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
| ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients | | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
@ -5001,11 +5003,11 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, &
integer*8 , intent(in) :: nucl_num integer*8 , intent(in) :: nucl_num
integer*8 , intent(in) :: walk_num integer*8 , intent(in) :: walk_num
double precision , intent(in) :: een_rescaled_e(elec_num, elec_num, 0:cord_num, walk_num) double precision , intent(in) :: een_rescaled_e(elec_num, elec_num, 0:cord_num, walk_num)
double precision , intent(in) :: een_rescaled_n(0:cord_num, nucl_num, elec_num, walk_num) double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
double precision , intent(out) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num) double precision , intent(out) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
double precision :: x double precision :: x
double precision,dimension(:,:,:,:),allocatable :: een_rescaled_e_T !double precision,dimension(:,:,:,:),allocatable :: een_rescaled_e_T
double precision,dimension(:,:,:,:),allocatable :: een_rescaled_n_T !double precision,dimension(:,:,:,:),allocatable :: een_rescaled_n_T
integer*8 :: i, j, a, l, kk, p, lmax, nw integer*8 :: i, j, a, l, kk, p, lmax, nw
character :: TransA, TransB character :: TransA, TransB
double precision :: alpha, beta double precision :: alpha, beta
@ -5017,7 +5019,7 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, &
beta = 0.0d0 beta = 0.0d0
!allocate(een_rescaled_e_T(elec_num,elec_num,0:cord_num,walk_num)) !allocate(een_rescaled_e_T(elec_num,elec_num,0:cord_num,walk_num))
allocate(een_rescaled_n_T(elec_num,nucl_num,0:cord_num,walk_num)) !allocate(een_rescaled_n_T(elec_num,nucl_num,0:cord_num,walk_num))
!do nw = 1,walk_num !do nw = 1,walk_num
!do i = 1, elec_num !do i = 1, elec_num
! do j = 1, elec_num ! do j = 1, elec_num
@ -5027,15 +5029,15 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, &
! end do ! end do
!end do !end do
!end do !end do
do nw = 1,walk_num !do nw = 1,walk_num
do i = 1, elec_num !do i = 1, elec_num
do j = 1, nucl_num ! do j = 1, nucl_num
do l = 0,cord_num ! do l = 0,cord_num
een_rescaled_n_T(i,j,l,nw) = een_rescaled_n(l,j,i,nw) ! een_rescaled_n_T(i,j,l,nw) = een_rescaled_n(l,j,i,nw)
end do ! end do
end do ! end do
end do !end do
end do !end do
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
@ -5063,14 +5065,14 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, &
N = nucl_num*(cord_num + 1) N = nucl_num*(cord_num + 1)
K = elec_num K = elec_num
LDA = size(een_rescaled_e,1) LDA = size(een_rescaled_e,1)
LDB = size(een_rescaled_n_T,1) LDB = size(een_rescaled_n,1)
LDC = size(tmp_c,1) LDC = size(tmp_c,1)
do nw=1, walk_num do nw=1, walk_num
do i=0, cord_num-1 do i=0, cord_num-1
info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
een_rescaled_e(1,1,i,nw),LDA*1_8, & een_rescaled_e(1,1,i,nw),LDA*1_8, &
een_rescaled_n_T(1,1,0,nw),LDB*1_8, & een_rescaled_n(1,1,0,nw),LDB*1_8, &
beta, & beta, &
tmp_c(1,1,0,i,nw),LDC) tmp_c(1,1,0,i,nw),LDC)
end do end do
@ -5084,7 +5086,7 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, &
!end do !end do
!deallocate(een_rescaled_e_T) !deallocate(een_rescaled_e_T)
deallocate(een_rescaled_n_T) !deallocate(een_rescaled_n_T)
end function qmckl_compute_tmp_c_f end function qmckl_compute_tmp_c_f
#+end_src #+end_src
@ -5121,7 +5123,7 @@ end function qmckl_compute_tmp_c_f
integer (c_int64_t) , intent(in) , value :: nucl_num integer (c_int64_t) , intent(in) , value :: nucl_num
integer (c_int64_t) , intent(in) , value :: walk_num integer (c_int64_t) , intent(in) , value :: walk_num
real (c_double ) , intent(in) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num) real (c_double ) , intent(in) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num)
real (c_double ) , intent(in) :: een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num) real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
real (c_double ) , intent(out) :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num) real (c_double ) , intent(out) :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num)
integer(c_int32_t), external :: qmckl_compute_tmp_c_f integer(c_int32_t), external :: qmckl_compute_tmp_c_f
@ -5147,7 +5149,7 @@ end function qmckl_compute_tmp_c_f
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii | | ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| ~walk_num~ | ~int64_t~ | in | Number of walkers | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~een_rescaled_e_deriv_e~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | in | Electron-electron rescaled factor derivatives | | ~een_rescaled_e_deriv_e~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | in | Electron-electron rescaled factor derivatives |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
| ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients | | ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
@ -5162,7 +5164,7 @@ integer function qmckl_compute_dtmp_c_f(context, cord_num, elec_num, nucl_num, &
integer*8 , intent(in) :: nucl_num integer*8 , intent(in) :: nucl_num
integer*8 , intent(in) :: walk_num integer*8 , intent(in) :: walk_num
double precision , intent(in) :: een_rescaled_e_deriv_e(elec_num, 4, elec_num, 0:cord_num, walk_num) double precision , intent(in) :: een_rescaled_e_deriv_e(elec_num, 4, elec_num, 0:cord_num, walk_num)
double precision , intent(in) :: een_rescaled_n(0:cord_num, nucl_num, elec_num, walk_num) double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
double precision , intent(out) :: dtmp_c(elec_num, 4, nucl_num,0:cord_num, 0:cord_num-1, walk_num) double precision , intent(out) :: dtmp_c(elec_num, 4, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
double precision :: x double precision :: x
integer*8 :: i, j, a, l, kk, p, lmax, nw, ii integer*8 :: i, j, a, l, kk, p, lmax, nw, ii
@ -5170,7 +5172,7 @@ integer function qmckl_compute_dtmp_c_f(context, cord_num, elec_num, nucl_num, &
double precision :: alpha, beta double precision :: alpha, beta
integer*8 :: M, N, K, LDA, LDB, LDC integer*8 :: M, N, K, LDA, LDB, LDC
!double precision,dimension(:,:,:,:,:),allocatable :: een_rescaled_e_deriv_e_T !double precision,dimension(:,:,:,:,:),allocatable :: een_rescaled_e_deriv_e_T
double precision,dimension(:,:,:,:),allocatable :: een_rescaled_n_T !double precision,dimension(:,:,:,:),allocatable :: een_rescaled_n_T
TransA = 'N' TransA = 'N'
TransB = 'N' TransB = 'N'
@ -5180,8 +5182,8 @@ integer function qmckl_compute_dtmp_c_f(context, cord_num, elec_num, nucl_num, &
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
!allocate(een_rescaled_e_deriv_e_T(elec_num,4,elec_num,0:cord_num,walk_num)) !allocate(een_rescaled_e_deriv_e_T(elec_num,4,elec_num,0:cord_num,walk_num))
allocate(een_rescaled_n_T(elec_num,nucl_num,0:cord_num,walk_num)) !allocate(een_rescaled_n_T(elec_num,nucl_num,0:cord_num,walk_num))
do nw = 1,walk_num !do nw = 1,walk_num
!do i = 1, elec_num !do i = 1, elec_num
! do ii = 1, 4 ! do ii = 1, 4
! do j = 1, elec_num ! do j = 1, elec_num
@ -5191,14 +5193,14 @@ integer function qmckl_compute_dtmp_c_f(context, cord_num, elec_num, nucl_num, &
! end do ! end do
! end do ! end do
!end do !end do
do i = 1, elec_num !do i = 1, elec_num
do j = 1, nucl_num ! do j = 1, nucl_num
do l = 0,cord_num ! do l = 0,cord_num
een_rescaled_n_T(i,j,l,nw) = een_rescaled_n(l,j,i,nw) ! een_rescaled_n_T(i,j,l,nw) = een_rescaled_n(l,j,i,nw)
end do ! end do
end do ! end do
end do !end do
end do !end do
if (context == QMCKL_NULL_CONTEXT) then if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT info = QMCKL_INVALID_CONTEXT
@ -5224,21 +5226,21 @@ integer function qmckl_compute_dtmp_c_f(context, cord_num, elec_num, nucl_num, &
N = nucl_num*(cord_num + 1) N = nucl_num*(cord_num + 1)
K = elec_num K = elec_num
LDA = 4*size(een_rescaled_e_deriv_e,1) LDA = 4*size(een_rescaled_e_deriv_e,1)
LDB = size(een_rescaled_n_T,1) LDB = size(een_rescaled_n,1)
LDC = 4*size(dtmp_c,1) LDC = 4*size(dtmp_c,1)
do nw=1, walk_num do nw=1, walk_num
do i=0, cord_num-1 do i=0, cord_num-1
info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
een_rescaled_e_deriv_e(1,1,1,i,nw),LDA*1_8, & een_rescaled_e_deriv_e(1,1,1,i,nw),LDA*1_8, &
een_rescaled_n_T(1,1,0,nw),LDB*1_8, & een_rescaled_n(1,1,0,nw),LDB*1_8, &
beta, & beta, &
dtmp_c(1,1,1,0,i,nw),LDC) dtmp_c(1,1,1,0,i,nw),LDC)
end do end do
end do end do
!deallocate(een_rescaled_e_deriv_e_T) !deallocate(een_rescaled_e_deriv_e_T)
deallocate(een_rescaled_n_T) !deallocate(een_rescaled_n_T)
end function qmckl_compute_dtmp_c_f end function qmckl_compute_dtmp_c_f
#+end_src #+end_src
@ -5275,7 +5277,7 @@ end function qmckl_compute_dtmp_c_f
integer (c_int64_t) , intent(in) , value :: nucl_num integer (c_int64_t) , intent(in) , value :: nucl_num
integer (c_int64_t) , intent(in) , value :: walk_num integer (c_int64_t) , intent(in) , value :: walk_num
real (c_double ) , intent(in) :: een_rescaled_e_deriv_e(elec_num,4,elec_num,0:cord_num,walk_num) real (c_double ) , intent(in) :: een_rescaled_e_deriv_e(elec_num,4,elec_num,0:cord_num,walk_num)
real (c_double ) , intent(in) :: een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num) real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
real (c_double ) , intent(out) :: dtmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num) real (c_double ) , intent(out) :: dtmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num)
integer(c_int32_t), external :: qmckl_compute_dtmp_c_f integer(c_int32_t), external :: qmckl_compute_dtmp_c_f
@ -5669,7 +5671,7 @@ end function qmckl_compute_factor_een_naive_f
| ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | in | full coefficient vector | | ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | in | full coefficient vector |
| ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | in | combined indices | | ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | in | combined indices |
| ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | vector of non-zero coefficients | | | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | vector of non-zero coefficients | |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
| ~factor_een~ | ~double[walk_num]~ | out | Electron-nucleus jastrow | | ~factor_een~ | ~double[walk_num]~ | out | Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
@ -5684,7 +5686,7 @@ integer function qmckl_compute_factor_een_f(context, walk_num, elec_num, nucl_nu
integer*8 , intent(in) :: lkpm_combined_index(dim_cord_vect,4) integer*8 , intent(in) :: lkpm_combined_index(dim_cord_vect,4)
double precision , intent(in) :: cord_vect_full(nucl_num, dim_cord_vect) double precision , intent(in) :: cord_vect_full(nucl_num, dim_cord_vect)
double precision , intent(in) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num) double precision , intent(in) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
double precision , intent(in) :: een_rescaled_n(0:cord_num, nucl_num, elec_num, walk_num) double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
double precision , intent(out) :: factor_een(walk_num) double precision , intent(out) :: factor_een(walk_num)
integer*8 :: i, a, j, l, k, p, m, n, nw integer*8 :: i, a, j, l, k, p, m, n, nw
@ -5732,7 +5734,7 @@ integer function qmckl_compute_factor_een_f(context, walk_num, elec_num, nucl_nu
accu = 0.0d0 accu = 0.0d0
do j = 1, elec_num do j = 1, elec_num
accu = accu + een_rescaled_n(m,a,j,nw) * tmp_c(j,a,m+l,k,nw) accu = accu + een_rescaled_n(j,a,m,nw) * tmp_c(j,a,m+l,k,nw)
end do end do
factor_een(nw) = factor_een(nw) + accu * cn factor_een(nw) = factor_een(nw) + accu * cn
end do end do
@ -5790,7 +5792,7 @@ end function qmckl_compute_factor_een_f
real (c_double ) , intent(in) :: cord_vect_full(nucl_num,dim_cord_vect) real (c_double ) , intent(in) :: cord_vect_full(nucl_num,dim_cord_vect)
integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_cord_vect,4) integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_cord_vect,4)
real (c_double ) , intent(in) :: een_rescaled_e(0:cord_num,elec_num,elec_num,walk_num) real (c_double ) , intent(in) :: een_rescaled_e(0:cord_num,elec_num,elec_num,walk_num)
real (c_double ) , intent(in) :: een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num) real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
real (c_double ) , intent(out) :: factor_een(walk_num) real (c_double ) , intent(out) :: factor_een(walk_num)
integer(c_int32_t), external :: qmckl_compute_factor_een_f integer(c_int32_t), external :: qmckl_compute_factor_een_f
@ -6202,7 +6204,7 @@ end function qmckl_compute_factor_een_deriv_e_naive_f
| ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | in | combined indices | | ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | in | combined indices |
| ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | in | Temporary intermediate tensor | | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | in | Temporary intermediate tensor |
| ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients | | ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
| ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | in | Derivative of Electron-nucleus rescaled factor | | ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | in | Derivative of Electron-nucleus rescaled factor |
| ~factor_een_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Derivative of Electron-nucleus jastrow | | ~factor_een_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Derivative of Electron-nucleus jastrow |
@ -6220,7 +6222,7 @@ integer function qmckl_compute_factor_een_deriv_e_f(context, walk_num, elec_num,
double precision , intent(in) :: cord_vect_full(nucl_num, dim_cord_vect) double precision , intent(in) :: cord_vect_full(nucl_num, dim_cord_vect)
double precision , intent(in) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num) double precision , intent(in) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
double precision , intent(in) :: dtmp_c(elec_num, 4, nucl_num,0:cord_num, 0:cord_num-1, walk_num) double precision , intent(in) :: dtmp_c(elec_num, 4, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
double precision , intent(in) :: een_rescaled_n(0:cord_num, nucl_num, elec_num, walk_num) double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
double precision , intent(in) :: een_rescaled_n_deriv_e(0:cord_num, nucl_num, 4, elec_num, walk_num) double precision , intent(in) :: een_rescaled_n_deriv_e(0:cord_num, nucl_num, 4, elec_num, walk_num)
double precision , intent(out) :: factor_een_deriv_e(elec_num,4,walk_num) double precision , intent(out) :: factor_een_deriv_e(elec_num,4,walk_num)
@ -6271,8 +6273,8 @@ integer function qmckl_compute_factor_een_deriv_e_f(context, walk_num, elec_num,
do j = 1, elec_num do j = 1, elec_num
factor_een_deriv_e(j,ii,nw) = factor_een_deriv_e(j,ii,nw) + (& factor_een_deriv_e(j,ii,nw) = factor_een_deriv_e(j,ii,nw) + (&
tmp_c(j,a,m,k,nw) * een_rescaled_n_deriv_e(m+l,a,ii,j,nw) + & tmp_c(j,a,m,k,nw) * een_rescaled_n_deriv_e(m+l,a,ii,j,nw) + &
(dtmp_c(j,ii,a,m,k,nw)) * een_rescaled_n(m+l,a,j,nw) + & (dtmp_c(j,ii,a,m,k,nw)) * een_rescaled_n(j,a,m+l,nw) + &
(dtmp_c(j,ii,a,m+l,k,nw)) * een_rescaled_n(m,a,j,nw) + & (dtmp_c(j,ii,a,m+l,k,nw)) * een_rescaled_n(j,a,m ,nw) + &
tmp_c(j,a,m+l,k,nw) * een_rescaled_n_deriv_e(m,a,ii,j,nw) & tmp_c(j,a,m+l,k,nw) * een_rescaled_n_deriv_e(m,a,ii,j,nw) &
) * cn ) * cn
end do end do
@ -6350,7 +6352,7 @@ end function qmckl_compute_factor_een_deriv_e_f
integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_cord_vect,4) integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_cord_vect,4)
real (c_double ) , intent(in) :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num) real (c_double ) , intent(in) :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num)
real (c_double ) , intent(in) :: dtmp_c(elec_num,4,nucl_num,0:cord_num,0:cord_num-1,walk_num) real (c_double ) , intent(in) :: dtmp_c(elec_num,4,nucl_num,0:cord_num,0:cord_num-1,walk_num)
real (c_double ) , intent(in) :: een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num) real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
real (c_double ) , intent(in) :: een_rescaled_n_deriv_e(0:cord_num,nucl_num,4,elec_num,walk_num) real (c_double ) , intent(in) :: een_rescaled_n_deriv_e(0:cord_num,nucl_num,4,elec_num,walk_num)
real (c_double ) , intent(out) :: factor_een_deriv_e(elec_num,4,walk_num) real (c_double ) , intent(out) :: factor_een_deriv_e(elec_num,4,walk_num)