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Merge branch 'master' of github.com:EmielSlootman/qmckl

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Anthony Scemama 2024-12-12 00:44:06 +01:00
commit 01bc82c3c6
4 changed files with 59513 additions and 2 deletions
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1
.gitignore vendored
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@ -32,3 +32,4 @@ tools/libtool
tools/ltmain.sh tools/ltmain.sh
tools/missing tools/missing
tools/test-driver tools/test-driver
*/*.exported

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4
org/qmckl_tests.org
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@ -967,7 +967,8 @@ double chbrclf_basis_prim_factor[chbrclf_prim_num] =
#+end_src #+end_src
** Molecular orbitals ** Molecular orbitals
The file is too large to be included in org-mode.
The file is too large to be included in org-mode.
#+begin_src c #+begin_src c
#define chbrclf_mo_num ((int64_t) 224) #define chbrclf_mo_num ((int64_t) 224)
@ -975,7 +976,6 @@ double chbrclf_mo_coef[chbrclf_mo_num*chbrclf_ao_num] =
{ {
... see include/chbrclf.h ... see include/chbrclf.h
} }
#+end_src
** Electron coordinates ** Electron coordinates

59510
tests/chbrclf.h Normal file
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