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Merge branch 'master' of github.com:TREX-CoE/qmckl
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commit
48855aa2ac
@ -1848,6 +1848,20 @@ qmckl_exit_code qmckl_get_ao_basis_shell_vgl(qmckl_context context, double* cons
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}
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}
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#+end_src
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#+end_src
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#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
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interface
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integer(c_int32_t) function qmckl_get_ao_basis_shell_vgl (context, shell_vgl) &
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bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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double precision, intent(out) :: shell_vgl(*)
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end function
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end interface
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#+end_src
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*** Provide
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*** Provide
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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@ -608,6 +608,30 @@ qmckl_set_electron_rescale_factor_en(qmckl_context context,
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return QMCKL_SUCCESS;
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return QMCKL_SUCCESS;
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}
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}
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#+end_src
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#+begin_src f90 :comments org :tangle (eval fh_func) :noweb yes
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interface
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integer(c_int32_t) function qmckl_set_electron_num(context, alpha, beta) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: alpha
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integer (c_int64_t) , intent(in) , value :: beta
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end function
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end interface
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interface
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integer(c_int32_t) function qmckl_set_electron_walk_num(context, walk_num) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: walk_num
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end function
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end interface
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#+end_src
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#+end_src
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The following function sets the electron coordinates of all the
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The following function sets the electron coordinates of all the
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@ -697,6 +721,20 @@ qmckl_set_electron_coord(qmckl_context context, const char transp, const double*
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}
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}
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#+end_src
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#+end_src
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#+begin_src f90 :comments org :tangle (eval fh_func) :noweb yes
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interface
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integer(c_int32_t) function qmckl_set_electron_coord(context, transp, coord) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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character , intent(in) , value :: transp
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double precision , intent(in) :: coord(*)
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end function
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end interface
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#+end_src
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** Test
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** Test
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#+begin_src python :results output :exports none
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#+begin_src python :results output :exports none
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