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Merge branch 'master' of github.com:TREX-CoE/qmckl

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This commit is contained in:
Anthony Scemama 2022-05-05 21:02:31 +02:00
commit 922dbe8112
2 changed files with 7 additions and 7 deletions
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8
org/qmckl_mo.org
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@ -692,7 +692,6 @@ integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, &
! 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
@ -801,11 +800,12 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
#endif
for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) {
double* restrict const vgl1 = &(mo_vgl[ipoint*5*mo_num]);
const double* restrict avgl1 = &(ao_vgl[ipoint*5*ao_num]);
double* restrict const vgl2 = vgl1 + mo_num;
double* restrict const vgl3 = vgl1 + (mo_num << 1);
double* restrict const vgl4 = vgl1 + (mo_num << 1) + mo_num;
double* restrict const vgl5 = vgl1 + (mo_num << 2);
const double* restrict avgl1 = &(ao_vgl[ipoint*5*ao_num]);
const double* restrict avgl2 = avgl1 + ao_num;
const double* restrict avgl3 = avgl1 + (ao_num << 1);
const double* restrict avgl4 = avgl1 + (ao_num << 1) + ao_num;
@ -840,6 +840,7 @@ 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 = coefficient_t + idx[n ]*mo_num;
@ -884,8 +885,7 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
}
}
int64_t n0 = nidx-4;
n0 = n0 < 0 ? 0 : n0;
const int64_t n0 = n < 0 ? 0 : n;
for (int64_t n=n0 ; n < nidx ; n+=1) {
const double* restrict ck = coefficient_t + idx[n]*mo_num;
const double a1 = av1[n];

6
org/qmckl_numprec.org
View File

@ -250,19 +250,19 @@ qmckl_exit_code qmckl_set_numprec_range(const qmckl_context context, const int r
# Fortran interface
#+begin_src f90 :tangle (eval fh_func)
interface
integer (qmckl_exit_code) function qmckl_numprec_set_range(context, range) bind(C)
integer (qmckl_exit_code) function qmckl_set_numprec_range(context, range) bind(C)
use, intrinsic :: iso_c_binding
import
integer (qmckl_context), intent(in), value :: context
integer (c_int32_t), intent(in), value :: range
end function qmckl_numprec_set_range
end function qmckl_set_numprec_range
end interface
#+end_src
~qmckl_get_numprec_range~ returns the value of the numerical range in the context.
#+begin_src c :comments org :tangle (eval h_func) :exports none
int32_t qmckl_get_numprec_get_range(const qmckl_context context);
int32_t qmckl_get_numprec_range(const qmckl_context context);
#+end_src
# Source