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This commit is contained in:
Anthony Scemama 2022-05-05 21:00:50 +02:00
parent 5c5c13f5b3
commit cc81057ff2
1 changed files with 31 additions and 24 deletions
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@ -639,7 +639,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
| ~ao_num~ | ~int64_t~ | in | Number of AOs |
| ~mo_num~ | ~int64_t~ | in | Number of MOs |
| ~point_num~ | ~int64_t~ | in | Number of points |
| ~coef_normalized_t~ | ~double[mo_num][ao_num]~ | in | Transpose of the AO to MO transformation matrix |
| ~coefficient_t~ | ~double[mo_num][ao_num]~ | in | Transpose of the AO to MO transformation matrix |
| ~ao_vgl~ | ~double[point_num][5][ao_num]~ | in | Value, gradients and Laplacian of the AOs |
| ~mo_vgl~ | ~double[point_num][5][mo_num]~ | out | Value, gradients and Laplacian of the MOs |
@ -653,7 +653,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, &
ao_num, mo_num, point_num, &
coef_normalized_t, ao_vgl, mo_vgl) &
coefficient_t, ao_vgl, mo_vgl) &
result(info)
use qmckl
implicit none
@ -661,7 +661,7 @@ integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, &
integer*8 , intent(in) :: ao_num, mo_num
integer*8 , intent(in) :: point_num
double precision , intent(in) :: ao_vgl(ao_num,5,point_num)
double precision , intent(in) :: coef_normalized_t(mo_num,ao_num)
double precision , intent(in) :: coefficient_t(mo_num,ao_num)
double precision , intent(out) :: mo_vgl(mo_num,5,point_num)
integer*8 :: i,j,k
double precision :: c1, c2, c3, c4, c5
@ -676,15 +676,22 @@ integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, &
c4 = ao_vgl(k,4,j)
c5 = ao_vgl(k,5,j)
do i=1,mo_num
mo_vgl(i,1,j) = mo_vgl(i,1,j) + coef_normalized_t(i,k) * c1
mo_vgl(i,2,j) = mo_vgl(i,2,j) + coef_normalized_t(i,k) * c2
mo_vgl(i,3,j) = mo_vgl(i,3,j) + coef_normalized_t(i,k) * c3
mo_vgl(i,4,j) = mo_vgl(i,4,j) + coef_normalized_t(i,k) * c4
mo_vgl(i,5,j) = mo_vgl(i,5,j) + coef_normalized_t(i,k) * c5
mo_vgl(i,1,j) = mo_vgl(i,1,j) + coefficient_t(i,k) * c1
mo_vgl(i,2,j) = mo_vgl(i,2,j) + coefficient_t(i,k) * c2
mo_vgl(i,3,j) = mo_vgl(i,3,j) + coefficient_t(i,k) * c3
mo_vgl(i,4,j) = mo_vgl(i,4,j) + coefficient_t(i,k) * c4
mo_vgl(i,5,j) = mo_vgl(i,5,j) + coefficient_t(i,k) * c5
end do
end if
end do
end do
info = QMCKL_SUCCESS
! info = qmckl_dgemm(context,'N', 'N', mo_num, point_num, ao_num, 1.d0, &
! coefficient_t, int(size(coefficient_t,1),8), &
! ao_vgl, int(size(ao_vgl,1),8), 0.d0, &
! mo_vgl, int(size(mo_vgl,1),8))
end function qmckl_compute_mo_basis_mo_vgl_doc_f
#+end_src
@ -698,7 +705,7 @@ end function qmckl_compute_mo_basis_mo_vgl_doc_f
const int64_t ao_num,
const int64_t mo_num,
const int64_t point_num,
const double* coef_normalized_t,
const double* coefficient_t,
const double* ao_vgl,
double* const mo_vgl );
#+end_src
@ -712,7 +719,7 @@ end function qmckl_compute_mo_basis_mo_vgl_doc_f
const int64_t ao_num,
const int64_t mo_num,
const int64_t point_num,
const double* coef_normalized_t,
const double* coefficient_t,
const double* ao_vgl,
double* const mo_vgl );
#+end_src
@ -722,7 +729,7 @@ end function qmckl_compute_mo_basis_mo_vgl_doc_f
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_mo_basis_mo_vgl_doc &
(context, ao_num, mo_num, point_num, coef_normalized_t, ao_vgl, mo_vgl) &
(context, ao_num, mo_num, point_num, coefficient_t, ao_vgl, mo_vgl) &
bind(C) result(info)
use, intrinsic :: iso_c_binding
@ -732,13 +739,13 @@ end function qmckl_compute_mo_basis_mo_vgl_doc_f
integer (c_int64_t) , intent(in) , value :: ao_num
integer (c_int64_t) , intent(in) , value :: mo_num
integer (c_int64_t) , intent(in) , value :: point_num
real (c_double ) , intent(in) :: coef_normalized_t(ao_num,mo_num)
real (c_double ) , intent(in) :: coefficient_t(ao_num,mo_num)
real (c_double ) , intent(in) :: ao_vgl(ao_num,5,point_num)
real (c_double ) , intent(out) :: mo_vgl(mo_num,5,point_num)
integer(c_int32_t), external :: qmckl_compute_mo_basis_mo_vgl_doc_f
info = qmckl_compute_mo_basis_mo_vgl_doc_f &
(context, ao_num, mo_num, point_num, coef_normalized_t, ao_vgl, mo_vgl)
(context, ao_num, mo_num, point_num, coefficient_t, ao_vgl, mo_vgl)
end function qmckl_compute_mo_basis_mo_vgl_doc
#+end_src
@ -749,14 +756,14 @@ qmckl_compute_mo_basis_mo_vgl (const qmckl_context context,
const int64_t ao_num,
const int64_t mo_num,
const int64_t point_num,
const double* coef_normalized_t,
const double* coefficient_t,
const double* ao_vgl,
double* const mo_vgl )
{
#ifdef HAVE_HPC
return qmckl_compute_mo_basis_mo_vgl_hpc (context, ao_num, mo_num, point_num, coef_normalized_t, ao_vgl, mo_vgl);
return qmckl_compute_mo_basis_mo_vgl_hpc (context, ao_num, mo_num, point_num, coefficient_t, ao_vgl, mo_vgl);
#else
return qmckl_compute_mo_basis_mo_vgl_doc (context, ao_num, mo_num, point_num, coef_normalized_t, ao_vgl, mo_vgl);
return qmckl_compute_mo_basis_mo_vgl_doc (context, ao_num, mo_num, point_num, coefficient_t, ao_vgl, mo_vgl);
#endif
}
#+end_src
@ -772,7 +779,7 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
const int64_t ao_num,
const int64_t mo_num,
const int64_t point_num,
const double* coef_normalized_t,
const double* coefficient_t,
const double* ao_vgl,
double* const mo_vgl );
#endif
@ -785,7 +792,7 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
const int64_t ao_num,
const int64_t mo_num,
const int64_t point_num,
const double* restrict coef_normalized_t,
const double* restrict coefficient_t,
const double* restrict ao_vgl,
double* restrict const mo_vgl )
{
@ -820,7 +827,7 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
double av4[ao_num];
double av5[ao_num];
for (int64_t k=0 ; k<ao_num ; ++k) {
const double* restrict ck1 = coef_normalized_t + k*mo_num;
const double* restrict ck1 = coefficient_t + k*mo_num;
if (avgl1[k] != 0.) {
idx[nidx] = k;
av1[nidx] = avgl1[k];
@ -835,10 +842,10 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
int64_t n;
for (n=0 ; n < nidx-4 ; n+=4) {
int64_t k = idx[n];
const double* restrict ck1 = coef_normalized_t + idx[n ]*mo_num;
const double* restrict ck2 = coef_normalized_t + idx[n+1]*mo_num;
const double* restrict ck3 = coef_normalized_t + idx[n+2]*mo_num;
const double* restrict ck4 = coef_normalized_t + idx[n+3]*mo_num;
const double* restrict ck1 = coefficient_t + idx[n ]*mo_num;
const double* restrict ck2 = coefficient_t + idx[n+1]*mo_num;
const double* restrict ck3 = coefficient_t + idx[n+2]*mo_num;
const double* restrict ck4 = coefficient_t + idx[n+3]*mo_num;
const double a11 = av1[n ];
const double a21 = av1[n+1];
@ -880,7 +887,7 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
int64_t n0 = nidx-4;
n0 = n0 < 0 ? 0 : n0;
for (int64_t n=n0 ; n < nidx ; n+=1) {
const double* restrict ck = coef_normalized_t + idx[n]*mo_num;
const double* restrict ck = coefficient_t + idx[n]*mo_num;
const double a1 = av1[n];
const double a2 = av2[n];
const double a3 = av3[n];