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Added interfaces and fortran versions and fixed return for smw2s. #25
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@ -1042,9 +1042,34 @@ unless the last original update causes a singular Slater-matrix.
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#+CALL: generate_c_header(table=qmckl_sherman_morrison_smw2s_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+CALL: generate_c_header(table=qmckl_sherman_morrison_smw2s_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_sherman_morrison_smw2s_c (
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const qmckl_context context,
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const uint64_t Dim,
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const uint64_t N_updates,
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const double* Updates,
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const uint64_t* Updates_index,
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double* Slater_inv );
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#+end_src
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*** Source Fortran
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*** Source Fortran
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#+begin_src f90 :tangle (eval f)
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integer function qmckl_sherman_morrison_smw2s_f(context, Slater_inv, Dim, N_updates, &
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Updates, Updates_index) result(info)
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use qmckl
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implicit none
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integer(qmckl_context) , intent(in) :: context
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integer*8 , intent(in), value :: Dim, N_updates
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integer*8 , intent(in) :: Updates_index(N_updates)
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real*8 , intent(in) :: Updates(N_updates*Dim)
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real*8 , intent(inout) :: Slater_inv(Dim*Dim)
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info = qmckl_sherman_morrison_smw2s (context, Dim, N_updates, Updates, Updates_index, Slater_inv)
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end function qmckl_sherman_morrison_smw2s_f
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#+end_src
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*** Source C
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*** Source C
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@ -1103,6 +1128,7 @@ qmckl_exit_code qmckl_sherman_morrison_smw2s_c(const qmckl_context context,
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if (later > 0) {
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if (later > 0) {
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rc = qmckl_sherman_morrison_splitting_c(local_context, Dim, later, later_updates, later_index, Slater_inv);
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rc = qmckl_sherman_morrison_splitting_c(local_context, Dim, later, later_updates, later_index, Slater_inv);
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}
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}
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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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#+end_src
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@ -1113,8 +1139,52 @@ qmckl_exit_code qmckl_sherman_morrison_smw2s_c(const qmckl_context context,
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#+CALL: generate_c_interface(table=qmckl_sherman_morrison_smw2s_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
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#+CALL: generate_c_interface(table=qmckl_sherman_morrison_smw2s_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_sherman_morrison_smw2s &
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(context, Dim, N_updates, Updates, Updates_index, Slater_inv) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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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 :: Dim
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integer (c_int64_t) , intent(in) , value :: N_updates
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real (c_double ) , intent(in) :: Updates(N_updates*Dim)
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integer (c_int64_t) , intent(in) :: Updates_index(N_updates)
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real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim)
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integer(c_int32_t), external :: qmckl_sherman_morrison_smw2s_c
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info = qmckl_sherman_morrison_smw2s_c &
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(context, Dim, N_updates, Updates, Updates_index, Slater_inv)
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end function qmckl_sherman_morrison_smw2s
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#+end_src
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#+CALL: generate_f_interface(table=qmckl_sherman_morrison_smw2s_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
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#+CALL: generate_f_interface(table=qmckl_sherman_morrison_smw2s_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
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#+RESULTS:
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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_sherman_morrison_smw2s &
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(context, Dim, N_updates, Updates, Updates_index, Slater_inv) &
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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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integer (c_int64_t) , intent(in) , value :: Dim
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integer (c_int64_t) , intent(in) , value :: N_updates
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real (c_double ) , intent(in) :: Updates(N_updates*Dim)
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integer (c_int64_t) , intent(in) :: Updates_index(N_updates)
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real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim)
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end function qmckl_sherman_morrison_smw2s
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end interface
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#+end_src
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*** Test :noexport:
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*** Test :noexport:
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[TODO: FMJC] Write tests for the Sherman-Morrison part.
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[TODO: FMJC] Write tests for the Sherman-Morrison part.
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@ -1176,9 +1246,35 @@ unless the last original update causes a singular Slater-matrix.
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#+CALL: generate_c_header(table=qmckl_sherman_morrison_smw32s_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+CALL: generate_c_header(table=qmckl_sherman_morrison_smw32s_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_sherman_morrison_smw32s_c (
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const qmckl_context context,
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const uint64_t Dim,
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const uint64_t N_updates,
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const double* Updates,
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const uint64_t* Updates_index,
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double* Slater_inv );
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#+end_src
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*** Source Fortran
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*** Source Fortran
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#+begin_src f90 :tangle (eval f)
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integer function qmckl_sherman_morrison_smw32s_f(context, Slater_inv, Dim, N_updates, &
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Updates, Updates_index) result(info)
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use qmckl
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implicit none
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integer(qmckl_context) , intent(in) :: context
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integer*8 , intent(in), value :: Dim, N_updates
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integer*8 , intent(in) :: Updates_index(N_updates)
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real*8 , intent(in) :: Updates(N_updates*Dim)
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real*8 , intent(inout) :: Slater_inv(Dim*Dim)
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!logical, external :: qmckl_sherman_morrison_f
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info = qmckl_sherman_morrison_smw32s(context, Dim, N_updates, Updates, Updates_index, Slater_inv)
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end function qmckl_sherman_morrison_smw32s_f
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#+end_src
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*** Source C
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*** Source C
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@ -1259,8 +1355,52 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s_c(const qmckl_context context,
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#+CALL: generate_c_interface(table=qmckl_sherman_morrison_smw32s_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
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#+CALL: generate_c_interface(table=qmckl_sherman_morrison_smw32s_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_sherman_morrison_smw32s &
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(context, Dim, N_updates, Updates, Updates_index, Slater_inv) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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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 :: Dim
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integer (c_int64_t) , intent(in) , value :: N_updates
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real (c_double ) , intent(in) :: Updates(N_updates*Dim)
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integer (c_int64_t) , intent(in) :: Updates_index(N_updates)
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real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim)
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integer(c_int32_t), external :: qmckl_sherman_morrison_smw32s_c
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info = qmckl_sherman_morrison_smw32s_c &
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(context, Dim, N_updates, Updates, Updates_index, Slater_inv)
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end function qmckl_sherman_morrison_smw32s
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#+end_src
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#+CALL: generate_f_interface(table=qmckl_sherman_morrison_smw32s_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
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#+CALL: generate_f_interface(table=qmckl_sherman_morrison_smw32s_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
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#+RESULTS:
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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_sherman_morrison_smw32s &
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(context, Dim, N_updates, Updates, Updates_index, Slater_inv) &
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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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integer (c_int64_t) , intent(in) , value :: Dim
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integer (c_int64_t) , intent(in) , value :: N_updates
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real (c_double ) , intent(in) :: Updates(N_updates*Dim)
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integer (c_int64_t) , intent(in) :: Updates_index(N_updates)
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real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim)
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end function qmckl_sherman_morrison_smw32s
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end interface
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#+end_src
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*** Test :noexport:
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*** Test :noexport:
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[TODO: FMJC] Write tests for the Sherman-Morrison part.
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[TODO: FMJC] Write tests for the Sherman-Morrison part.
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