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make cutoff const in AO

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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
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1
Makefile.am
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@ -198,6 +198,7 @@ cppcheck.out: $(qmckl_h)
--enable=all --suppress="unusedStructMember"\ --enable=all --suppress="unusedStructMember"\
--suppress="unusedFunction" \ --suppress="unusedFunction" \
--suppress="missingIncludeSystem" \ --suppress="missingIncludeSystem" \
--suppress="knownConditionTrueFalse" \
--language=c --std=c99 -rp --platform=unix64 \ --language=c --std=c99 -rp --platform=unix64 \
-I$(srcdir)/include -I$(top_builddir)/include *.c *.h 2>../$@ -I$(srcdir)/include -I$(top_builddir)/include *.c *.h 2>../$@

10
org/qmckl_ao.org
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@ -3545,7 +3545,7 @@ integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f( &
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
! Don't compute exponentials when the result will be almost zero. ! 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 do inucl=1,nucl_num
! C is zero-based, so shift bounds by one ! 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. ! Don't compute exponentials when the result will be almost zero.
! TODO : Use numerical precision here ! TODO : Use numerical precision here
cutoff = 27.631021115928547 !-dlog(1.d-12) cutoff = 27.631021115928547d0 !-dlog(1.d-12)
do ipoint = 1, point_num do ipoint = 1, point_num
@ -5588,7 +5588,7 @@ integer function qmckl_compute_ao_value_doc_f(context, &
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
! Don't compute polynomials when the radial part is zero. ! 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 do ipoint = 1, point_num
e_coord(1) = coord(ipoint,1) 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. */ /* 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 #+end_src
@ -6383,7 +6383,7 @@ integer function qmckl_compute_ao_vgl_doc_f(context, &
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
! Don't compute polynomials when the radial part is zero. ! 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 do ipoint = 1, point_num
e_coord(1) = coord(ipoint,1) e_coord(1) = coord(ipoint,1)