TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-22 12:23:56 +01:00
Code Issues Projects Releases Wiki Activity

make cutoff const in AO

Browse Source
This commit is contained in:
Anthony Scemama 2023-01-26 17:45:58 +01:00
parent 728a81f96b
commit ffa7355299
2 changed files with 6 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
Makefile.am
View File

@ -198,6 +198,7 @@ cppcheck.out: $(qmckl_h)
--enable=all --suppress="unusedStructMember"\
--suppress="unusedFunction" \
--suppress="missingIncludeSystem" \
--suppress="knownConditionTrueFalse" \
--language=c --std=c99 -rp --platform=unix64 \
-I$(srcdir)/include -I$(top_builddir)/include *.c *.h 2>../$@

10
org/qmckl_ao.org
View File

@ -3545,7 +3545,7 @@ integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f( &
info = QMCKL_SUCCESS
! Don't compute exponentials when the result will be almost zero.
cutoff = 27.631021115928547 ! -dlog(1.d-12)
cutoff = 27.631021115928547d0 ! -dlog(1.d-12)
do inucl=1,nucl_num
! C is zero-based, so shift bounds by one
@ -3926,7 +3926,7 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f( &
! Don't compute exponentials when the result will be almost zero.
! TODO : Use numerical precision here
cutoff = 27.631021115928547 !-dlog(1.d-12)
cutoff = 27.631021115928547d0 !-dlog(1.d-12)
do ipoint = 1, point_num
@ -5588,7 +5588,7 @@ integer function qmckl_compute_ao_value_doc_f(context, &
info = QMCKL_SUCCESS
! Don't compute polynomials when the radial part is zero.
cutoff = 27.631021115928547 !-dlog(1.d-12)
cutoff = 27.631021115928547d0 !-dlog(1.d-12)
do ipoint = 1, point_num
e_coord(1) = coord(ipoint,1)
@ -5690,7 +5690,7 @@ end function qmckl_compute_ao_value_doc_f
}
/* Don't compute polynomials when the radial part is zero. */
double cutoff = 27.631021115928547; // -log(1.e-12)
const double cutoff = 27.631021115928547; // -log(1.e-12)
#+end_src
@ -6383,7 +6383,7 @@ integer function qmckl_compute_ao_vgl_doc_f(context, &
info = QMCKL_SUCCESS
! Don't compute polynomials when the radial part is zero.
cutoff = 27.631021115928547 ! -dlog(1.d-12)
cutoff = 27.631021115928547d0 ! -dlog(1.d-12)
do ipoint = 1, point_num
e_coord(1) = coord(ipoint,1)