TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-23 04:44:03 +01:00
Code Issues Projects Releases Wiki Activity

Fixed

Browse Source 
- context (and other variables) passing between C-C. Can now passed by value.
- removed unnecessary Fortran C-interface; trailing underscore in C-function no longer necessary
- renamed C-function and Fortran-interface to C-function from qmckl_sherman_morrison_c_/qmckl_sherman_morrison to qmckl_sherman_morrison/qmckl_sherman_morrison
- removed unneccesary artificial pointer variables in qmckl_sherman_morrison and pass them by value.
This commit is contained in:
Francois Coppens 2021-10-08 18:03:11 +02:00
parent af54e7a7dc
commit 6437591b66
1 changed files with 12 additions and 41 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

53
org/qmckl_sherman_morrison_woodbury.org
View File

@ -23,6 +23,7 @@
int main() { int main() {
qmckl_context context; qmckl_context context;
context = qmckl_context_create(); context = qmckl_context_create();
const qmckl_context* context_p = &context;
qmckl_exit_code rc; qmckl_exit_code rc;
#+end_src #+end_src
@ -88,11 +89,11 @@ int main() {
#+begin_src c :tangle (eval h_func) :comments org #+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_sherman_morrison( qmckl_exit_code qmckl_sherman_morrison(
const qmckl_context context, const qmckl_context context,
const uint64_t* Dim_p, const uint64_t Dim,
const uint64_t* N_updates_p, const uint64_t N_updates,
const double* Updates, const double* Updates,
const uint64_t* Updates_index, const uint64_t* Updates_index,
const double* breakdown_p, const double breakdown,
double* Slater_inv); double* Slater_inv);
#+end_src #+end_src
@ -103,22 +104,18 @@ int main() {
#include <math.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(const qmckl_context context,
const uint64_t* Dim_p, const uint64_t Dim,
const uint64_t* N_updates_p, const uint64_t N_updates,
const double* Updates, const double* Updates,
const uint64_t* Updates_index, const uint64_t* Updates_index,
const double* breakdown_p, const double breakdown,
double* Slater_inv) { double* Slater_inv) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT; return QMCKL_NULL_CONTEXT;
} }
const uint64_t Dim = *Dim_p;
const uint64_t N_updates = *N_updates_p;
const double breakdown = *breakdown_p;
double C[Dim]; double C[Dim];
double D[Dim]; double D[Dim];
@ -173,32 +170,6 @@ qmckl_exit_code qmckl_sherman_morrison_c_(const qmckl_context context,
:FRetType: qmckl_exit_code :FRetType: qmckl_exit_code
:END: :END:
#+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) :: Dim
integer (c_int64_t) , intent(in) :: 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: #+RESULTS:
@ -213,11 +184,11 @@ qmckl_exit_code qmckl_sherman_morrison_c_(const qmckl_context context,
implicit none implicit none
integer (c_int64_t) , intent(in) , value :: context integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) :: Dim integer (c_int64_t) , intent(in) , value :: Dim
integer (c_int64_t) , intent(in) :: N_updates integer (c_int64_t) , intent(in) , value :: N_updates
real (c_double ) , intent(in) :: Updates(N_updates*Dim) real (c_double ) , intent(in) :: Updates(N_updates*Dim)
integer (c_int64_t) , intent(in) :: Updates_index(N_updates) integer (c_int64_t) , intent(in) :: Updates_index(N_updates)
real (c_double ) , intent(in) :: breakdown real (c_double ) , intent(in) , value :: breakdown
real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim)
end function qmckl_sherman_morrison end function qmckl_sherman_morrison
@ -271,7 +242,7 @@ assert(Updates1 != NULL);
assert(Updates_index1 != NULL); assert(Updates_index1 != NULL);
assert(breakdown_p != NULL); assert(breakdown_p != NULL);
assert(Slater_inv1 != NULL); assert(Slater_inv1 != NULL);
rc = qmckl_sherman_morrison(context, Dim_p, N_updates_p, Updates1, Updates_index1, breakdown_p, Slater_inv1); rc = qmckl_sherman_morrison(context, Dim, N_updates1, Updates1, Updates_index1, breakdown, Slater_inv1);
for (unsigned int i = 0; i < Dim; i++) { for (unsigned int i = 0; i < Dim; i++) {
for (unsigned int j = 0; j < Dim; j++) { for (unsigned int j = 0; j < Dim; j++) {
res[i * Dim + j] = 0; res[i * Dim + j] = 0;