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- Removed AM_FCFLAGS = -fno-underscoring from Makefile.am again.

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- Removed all Fortran code from the org/qmckl_sherman_morrison_woodbury.org file to prevent the appearance of *_ symbol names in libqmckl.so due to the use of Fortran compiler.
- Removed all compiler warings due to imlpicit call to fabs() by including math.h
- Removed all the cppcheck warnings of unsused variables by casting return-value function calls to void when the return value is not used. #25
This commit is contained in:
Francois Coppens 2021-09-10 17:25:56 +02:00
parent 004ec2a2a7
commit 36f930b8f7
2 changed files with 18 additions and 371 deletions
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1
Makefile.am
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@ -58,7 +58,6 @@ fortrandir = $(datadir)/$(PACKAGE_NAME)/fortran/
dist_fortran_DATA = $(qmckl_f) dist_fortran_DATA = $(qmckl_f)
AM_CPPFLAGS = -I$(srcdir)/src -I$(srcdir)/include AM_CPPFLAGS = -I$(srcdir)/src -I$(srcdir)/include
# AM_FCFLAGS = -fno-underscoring
lib_LTLIBRARIES = src/libqmckl.la lib_LTLIBRARIES = src/libqmckl.la
src_libqmckl_la_SOURCES = $(qmckl_h) $(src_qmckl_f) $(C_FILES) $(F_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) $(header_tests) src_libqmckl_la_SOURCES = $(qmckl_h) $(src_qmckl_f) $(C_FILES) $(F_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) $(header_tests)

388
org/qmckl_sherman_morrison_woodbury.org
View File

@ -25,8 +25,7 @@ int main() {
qmckl_exit_code rc; qmckl_exit_code rc;
#+end_src #+end_src
* Naïve Sherman-Morrison * Naïve Sherman-Morrison
** ~qmckl_sherman_morrison~ ** ~qmckl_sherman_morrison~
@ -36,7 +35,6 @@ int main() {
:FRetType: qmckl_exit_code :FRetType: qmckl_exit_code
:END: :END:
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
the order that is given. It only checks if the denominator in the Sherman-Morrison formula is not too close to the order that is given. It only checks if the denominator in the Sherman-Morrison formula is not too close to
zero when an update is evaluated. It will exit with an error code of the denominator is too close to zero. zero when an update is evaluated. It will exit with an error code of the denominator is too close to zero.
@ -97,28 +95,11 @@ int main() {
double* Slater_inv ); double* Slater_inv );
#+end_src #+end_src
*** Source Fortran *** Source
#+begin_src f90 :tangle (eval f)
integer function qmckl_sherman_morrison_f(context, Dim, N_updates, &
Updates, Updates_index, breakdown, Slater_inv) 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(in) :: breakdown
real*8 , intent(inout) :: Slater_inv(Dim*Dim)
!logical, external :: qmckl_sherman_morrison_f
info = qmckl_sherman_morrison(context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv)
end function qmckl_sherman_morrison_f
#+end_src
*** Source C
#+begin_src c :tangle (eval c) :comments org #+begin_src c :tangle (eval c) :comments org
#include <stdbool.h> #include <stdbool.h>
#include <math.h>
#include "qmckl.h" #include "qmckl.h"
qmckl_exit_code qmckl_sherman_morrison_c(const qmckl_context context, qmckl_exit_code qmckl_sherman_morrison_c(const qmckl_context context,
@ -171,7 +152,6 @@ qmckl_exit_code qmckl_sherman_morrison_c(const qmckl_context context,
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
#+end_src #+end_src
*** Performance *** Performance
@ -184,54 +164,8 @@ qmckl_exit_code qmckl_sherman_morrison_c(const qmckl_context context,
#+CALL: generate_c_interface(table=qmckl_sherman_morrison_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+CALL: generate_c_interface(table=qmckl_sherman_morrison_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 &
(context, Dim, N_updates, Updates, Updates_index, breakdown, 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(in) :: breakdown
real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim)
integer(c_int32_t), external :: qmckl_sherman_morrison_c
info = qmckl_sherman_morrison_c &
(context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv)
end function qmckl_sherman_morrison
#+end_src
#+CALL: generate_f_interface(table=qmckl_sherman_morrison_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+CALL: generate_f_interface(table=qmckl_sherman_morrison_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 &
(context, Dim, N_updates, Updates, Updates_index, breakdown, 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(in) :: breakdown
real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim)
end function qmckl_sherman_morrison
end interface
#+end_src
*** Test :noexport: *** Test :noexport:
The tests for the kernels are executed on datasets that are extracted from a run of QMC=Chem on Benzene (21 spin-up/21 spin down electrons) using 329 unique alpha determinants. The tests are run such that the kernels reject the computed inverse whenever the computed intermediate determinants or denominators are smaller than 1e-3. This is the default value in QMC=Chem. The tests will return QMCKL_SUCCESS whenever all the elements of the final matrix $R=S.S^-1 - 1$ are smaller than the given tolerance value of 1e-3, and will return QMCKL_FAILURE if the values are larger than this tolerance value. The tests for the kernels are executed on datasets that are extracted from a run of QMC=Chem on Benzene (21 spin-up/21 spin down electrons) using 329 unique alpha determinants. The tests are run such that the kernels reject the computed inverse whenever the computed intermediate determinants or denominators are smaller than 1e-3. This is the default value in QMC=Chem. The tests will return QMCKL_SUCCESS whenever all the elements of the final matrix $R=S.S^-1 - 1$ are smaller than the given tolerance value of 1e-3, and will return QMCKL_FAILURE if the values are larger than this tolerance value.
@ -297,7 +231,6 @@ for (unsigned int i = 0; i < Dim; i++) {
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
#+end_src #+end_src
* Woodbury 2x2 * Woodbury 2x2
** ~qmckl_woodbury_2~ ** ~qmckl_woodbury_2~
@ -353,28 +286,11 @@ assert(rc == QMCKL_SUCCESS);
double* Slater_inv ); double* Slater_inv );
#+end_src #+end_src
*** Source Fortran *** Source
#+begin_src f90 :tangle (eval f)
integer function qmckl_woodbury_2_f(context, Dim, &
Updates, Updates_index, breakdown, Slater_inv) result(info)
use qmckl
implicit none
integer(qmckl_context) , intent(in) :: context
integer*8 , intent(in), value :: Dim
integer*8 , intent(in) :: Updates_index(2)
real*8 , intent(in) :: Updates(2*Dim)
real*8 , intent(in) :: breakdown
real*8 , intent(inout) :: Slater_inv(Dim*Dim)
!logical, external :: qmckl_woodbury_2_f
info = qmckl_woodbury_2(context, Dim, Updates, Updates_index, breakdown, Slater_inv)
end function qmckl_woodbury_2_f
#+end_src
*** Source C
#+begin_src c :tangle (eval c) :comments org #+begin_src c :tangle (eval c) :comments org
#include <stdbool.h> #include <stdbool.h>
#include <math.h>
#include "qmckl.h" #include "qmckl.h"
qmckl_exit_code qmckl_woodbury_2_c(const qmckl_context context, qmckl_exit_code qmckl_woodbury_2_c(const qmckl_context context,
@ -387,7 +303,7 @@ qmckl_exit_code qmckl_woodbury_2_c(const qmckl_context context,
C := S^{-1} * U, dim x 2 C := S^{-1} * U, dim x 2
B := 1 + V * C, 2 x 2 B := 1 + V * C, 2 x 2
D := V * S^{-1}, 2 x dim D := V * S^{-1}, 2 x dim
*/ ,*/
// #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl. // #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl.
// std::cerr << "Called Woodbury 2x2 kernel" << std::endl; // std::cerr << "Called Woodbury 2x2 kernel" << std::endl;
// #endif // #endif
@ -445,64 +361,19 @@ qmckl_exit_code qmckl_woodbury_2_c(const qmckl_context context,
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
#+end_src #+end_src
*** Performance *** Performance
This function is most efficient when used in cases where there are only 2 rank-1 updates and This function is most efficient when used in cases where there are only 2 rank-1 updates and
it is sure they will not result in a singular matrix. it is sure they will not result in a singular matrix.
** C interface :noexport: ** C interface :noexport:
#+CALL: generate_c_interface(table=qmckl_woodbury_2_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+CALL: generate_c_interface(table=qmckl_woodbury_2_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_woodbury_2 &
(context, Dim, Updates, Updates_index, breakdown, 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
real (c_double ) , intent(in) :: Updates(2*Dim)
integer (c_int64_t) , intent(in) :: Updates_index(2)
real (c_double ) , intent(in) :: breakdown
real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim)
integer(c_int32_t), external :: qmckl_woodbury_2_c
info = qmckl_woodbury_2_c &
(context, Dim, Updates, Updates_index, breakdown, Slater_inv)
end function qmckl_woodbury_2
#+end_src
#+CALL: generate_f_interface(table=qmckl_woodbury_2_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+CALL: generate_f_interface(table=qmckl_woodbury_2_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_woodbury_2 &
(context, Dim, Updates, Updates_index, breakdown, 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
real (c_double ) , intent(in) :: Updates(2*Dim)
integer (c_int64_t) , intent(in) :: Updates_index(2)
real (c_double ) , intent(in) :: breakdown
real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim)
end function qmckl_woodbury_2
end interface
#+end_src
*** Test :noexport: *** Test :noexport:
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test)
@ -529,7 +400,6 @@ for (unsigned int i = 0; i < Dim; i++) {
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
#+end_src #+end_src
* Woodbury 3x3 * Woodbury 3x3
** ~qmckl_woodbury_3~ ** ~qmckl_woodbury_3~
@ -579,28 +449,11 @@ assert(rc == QMCKL_SUCCESS);
double* Slater_inv ); double* Slater_inv );
#+end_src #+end_src
*** Source Fortran *** Source
#+begin_src f90 :tangle (eval f)
integer function qmckl_woodbury_3_f(context, Dim, &
Updates, Updates_index, breakdown, Slater_inv) result(info)
use qmckl
implicit none
integer(qmckl_context) , intent(in) :: context
integer*8 , intent(in), value :: Dim
integer*8 , intent(in) :: Updates_index(3)
real*8 , intent(in) :: Updates(3*Dim)
real*8 , intent(in) :: breakdown
real*8 , intent(inout) :: Slater_inv(Dim*Dim)
!logical, external :: qmckl_woodbury_3_f
info = qmckl_woodbury_3(context, Dim, Updates, Updates_index, breakdown, Slater_inv)
end function qmckl_woodbury_3_f
#+end_src
*** Source C
#+begin_src c :tangle (eval c) :comments org #+begin_src c :tangle (eval c) :comments org
#include <stdbool.h> #include <stdbool.h>
#include <math.h>
#include "qmckl.h" #include "qmckl.h"
qmckl_exit_code qmckl_woodbury_3_c(const qmckl_context context, qmckl_exit_code qmckl_woodbury_3_c(const qmckl_context context,
@ -698,52 +551,8 @@ qmckl_exit_code qmckl_woodbury_3_c(const qmckl_context context,
#+CALL: generate_c_interface(table=qmckl_woodbury_3_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+CALL: generate_c_interface(table=qmckl_woodbury_3_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_woodbury_3 &
(context, Dim, Updates, Updates_index, breakdown, 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
real (c_double ) , intent(in) :: Updates(3*Dim)
integer (c_int64_t) , intent(in) :: Updates_index(3)
real (c_double ) , intent(in) , value :: breakdown
real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim)
integer(c_int32_t), external :: qmckl_woodbury_3_c
info = qmckl_woodbury_3_c &
(context, Dim, Updates, Updates_index, breakdown, Slater_inv)
end function qmckl_woodbury_3
#+end_src
#+CALL: generate_f_interface(table=qmckl_woodbury_3_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+CALL: generate_f_interface(table=qmckl_woodbury_3_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_woodbury_3 &
(context, Dim, Updates, Updates_index, breakdown, 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
real (c_double ) , intent(in) :: Updates(3*Dim)
integer (c_int64_t) , intent(in) :: Updates_index(3)
real (c_double ) , intent(in) , value :: breakdown
real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim)
end function qmckl_woodbury_3
end interface
#+end_src
*** Test :noexport: *** Test :noexport:
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test)
@ -770,7 +579,6 @@ for (unsigned int i = 0; i < Dim; i++) {
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
#+end_src #+end_src
* Sherman-Morrison with update splitting * Sherman-Morrison with update splitting
** ~qmckl_sherman_morrison_splitting~ ** ~qmckl_sherman_morrison_splitting~
@ -826,24 +634,7 @@ assert(rc == QMCKL_SUCCESS);
double* Slater_inv ); double* Slater_inv );
#+end_src #+end_src
*** Source Fortran *** Source
#+begin_src f90 :tangle (eval f)
integer function qmckl_sherman_morrison_splitting_f(context, Dim, N_updates, &
Updates, Updates_index, breakdown, Slater_inv) 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(in) :: breakdown
real*8 , intent(inout) :: Slater_inv(Dim*Dim)
info = qmckl_sherman_morrison_splitting(context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv)
end function qmckl_sherman_morrison_splitting_f
#+end_src
*** Source C
#+begin_src c :tangle (eval c) :comments org #+begin_src c :tangle (eval c) :comments org
#include <stdbool.h> #include <stdbool.h>
@ -860,17 +651,15 @@ qmckl_exit_code qmckl_sherman_morrison_splitting_c(const qmckl_context context,
// std::cerr << "Called qmckl_sherman_morrison_splitting with " << N_updates << " updates" << std::endl; // std::cerr << "Called qmckl_sherman_morrison_splitting with " << N_updates << " updates" << std::endl;
// #endif // #endif
qmckl_exit_code rc;
double later_updates[Dim * N_updates]; double later_updates[Dim * N_updates];
uint64_t later_index[N_updates]; uint64_t later_index[N_updates];
uint64_t later = 0; uint64_t later = 0;
rc = qmckl_slagel_splitting_c(Dim, N_updates, Updates, Updates_index, (void) qmckl_slagel_splitting_c(Dim, N_updates, Updates, Updates_index,
breakdown, Slater_inv, later_updates, later_index, &later); breakdown, Slater_inv, later_updates, later_index, &later);
if (later > 0) { if (later > 0) {
rc = qmckl_sherman_morrison_splitting_c(context, Dim, later, (void) qmckl_sherman_morrison_splitting_c(context, Dim, later,
later_updates, later_index, breakdown, Slater_inv); later_updates, later_index, breakdown, Slater_inv);
} }
@ -887,55 +676,8 @@ qmckl_exit_code qmckl_sherman_morrison_splitting_c(const qmckl_context context,
#+CALL: generate_c_interface(table=qmckl_sherman_morrison_splitting_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+CALL: generate_c_interface(table=qmckl_sherman_morrison_splitting_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_splitting &
(context, Dim, N_updates, Updates, Updates_index, breakdown, 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(in) , value :: breakdown
real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim)
integer(c_int32_t), external :: qmckl_sherman_morrison_splitting_c
info = qmckl_sherman_morrison_splitting_c &
(context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv)
end function qmckl_sherman_morrison_splitting
#+end_src
#+CALL: generate_f_interface(table=qmckl_sherman_morrison_splitting_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+CALL: generate_f_interface(table=qmckl_sherman_morrison_splitting_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_splitting &
(context, Dim, N_updates, Updates, Updates_index, breakdown, 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(in) , value :: breakdown
real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim)
end function qmckl_sherman_morrison_splitting
end interface
#+end_src
*** Test :noexport: *** Test :noexport:
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test)
@ -962,7 +704,6 @@ for (unsigned int i = 0; i < Dim; i++) {
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
#+end_src #+end_src
* Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting * Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting
** ~qmckl_sherman_morrison_smw32s~ ** ~qmckl_sherman_morrison_smw32s~
@ -1013,24 +754,7 @@ assert(rc == QMCKL_SUCCESS);
double* Slater_inv ); double* Slater_inv );
#+end_src #+end_src
*** Source Fortran *** Source
#+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
#+begin_src c :tangle (eval c) :comments org #+begin_src c :tangle (eval c) :comments org
#include <stdbool.h> #include <stdbool.h>
@ -1079,7 +803,7 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s_c(const qmckl_context context,
rc = qmckl_woodbury_2_c(context, Dim, Updates_2block, Updates_index_2block, breakdown, Slater_inv); rc = qmckl_woodbury_2_c(context, Dim, Updates_2block, Updates_index_2block, breakdown, Slater_inv);
if (rc != 0) { // Send the entire block to slagel_splitting if (rc != 0) { // Send the entire block to slagel_splitting
uint64_t l = 0; uint64_t l = 0;
rc = qmckl_slagel_splitting_c(Dim, 2, Updates_2block, Updates_index_2block, (void) qmckl_slagel_splitting_c(Dim, 2, Updates_2block, Updates_index_2block,
breakdown, Slater_inv, later_updates + (Dim * later), later_index + later, &l); breakdown, Slater_inv, later_updates + (Dim * later), later_index + later, &l);
later = later + l; later = later + l;
} }
@ -1088,13 +812,13 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s_c(const qmckl_context context,
const double *Updates_1block = &Updates[n_of_3blocks * length_3block]; const double *Updates_1block = &Updates[n_of_3blocks * length_3block];
const uint64_t *Updates_index_1block = &Updates_index[3 * n_of_3blocks]; const uint64_t *Updates_index_1block = &Updates_index[3 * n_of_3blocks];
uint64_t l = 0; uint64_t l = 0;
rc = qmckl_slagel_splitting_c(Dim, 1, Updates_1block, Updates_index_1block, (void) qmckl_slagel_splitting_c(Dim, 1, Updates_1block, Updates_index_1block,
breakdown, Slater_inv, later_updates + (Dim * later), later_index + later, &l); breakdown, Slater_inv, later_updates + (Dim * later), later_index + later, &l);
later = later + l; later = later + l;
} }
if (later > 0) { if (later > 0) {
rc = qmckl_sherman_morrison_splitting_c(context, Dim, later, later_updates, later_index, breakdown, Slater_inv); (void) qmckl_sherman_morrison_splitting_c(context, Dim, later, later_updates, later_index, breakdown, Slater_inv);
} }
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
@ -1109,52 +833,8 @@ 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")) #+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")) #+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: *** Test :noexport:
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test)
@ -1181,7 +861,6 @@ for (unsigned int i = 0; i < Dim; i++) {
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
#+end_src #+end_src
* Helper Functions * Helper Functions
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels. Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
@ -1245,9 +924,7 @@ These functions can only be used internally by the kernels in this module.
uint64_t* later ); uint64_t* later );
#+end_src #+end_src
*** Source Fortran *** Source
*** Source C
#+begin_src c :tangle (eval c) :comments org #+begin_src c :tangle (eval c) :comments org
#include <stdbool.h> #include <stdbool.h>
@ -1322,42 +999,14 @@ qmckl_exit_code qmckl_slagel_splitting_c(uint64_t Dim,
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2 This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
with Sherman-Morrison and update splitting. Please look at the performance reccomendations for those two kernels. with Sherman-Morrison and update splitting. Please look at the performance reccomendations for those two kernels.
** C interface :noexport: ** C interface :noexport:
#+CALL: generate_c_interface(table=qmckl_slagel_splitting_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+CALL: generate_c_interface(table=qmckl_slagel_splitting_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_slagel_splitting &
(Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv, later_updates, later_index, later) &
bind(C) result(info)
use, intrinsic :: iso_c_binding
implicit none
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(in) , value :: breakdown
real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim)
real (c_double ) , intent(inout) :: later_updates(Dim * N_updates)
integer (c_int64_t) , intent(inout) :: later_index(N_updates)
integer (c_int64_t) , intent(inout) :: later
integer(c_int32_t), external :: qmckl_slagel_splitting_c
info = qmckl_slagel_splitting_c &
(Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv, later_updates, later_index, later)
end function qmckl_slagel_splitting
#+end_src
*** Test :noexport: *** Test :noexport:
This kernel does not have an explicit test because it is only used internally by higher-level Sherman-Morrison-Woodbury kernels. This kernel does not have an explicit test because it is only used internally by higher-level Sherman-Morrison-Woodbury kernels.
* End of files * End of files
#+begin_src c :comments link :tangle (eval c_test) #+begin_src c :comments link :tangle (eval c_test)
@ -1367,6 +1016,5 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
#+end_src #+end_src
# -*- mode: org -*- # -*- mode: org -*-
# vim: syntax=c # vim: syntax=c