TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-22 20:36:01 +01:00
Code Issues Projects Releases Wiki Activity

Added interfaces and fortran versions and fixed return for smw2s. #25

Browse Source
This commit is contained in:
vijay gopal chilkuri 2021-07-23 19:58:24 +02:00
parent 159fb149a4
commit d2eb9f5a5d
1 changed files with 140 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

140
org/qmckl_sherman_morrison_woodbury.org
View File

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