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Get the sherman morrison to compile. Tests still dont compile. #25

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vijay gopal chilkuri 2021-07-19 18:25:10 +02:00
parent dce8cad154
commit 6e047046f4
1 changed files with 106 additions and 20 deletions
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118
org/qmckl_sherman_morrison_woodbury.org
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@ -21,6 +21,8 @@ Low- and high-level functions that use the Sherman-Morrison and Woodbury matrix
#define THRESHOLD 1e-3
#endif
#include "qmckl.h"
int main() {
qmckl_context context;
context = qmckl_context_create();
@ -37,6 +39,7 @@ int main() {
:END:
The Sherman-Morrison formula
\begin{align}
S_k^{-1} &= (S_l + U_k)^-1 \\
&= S_l^{-1} - \frac{S_l^{-1}U_kS_l}{1+\underline{v}_k^tS_l^{-1}\underline{u}_k}
@ -45,11 +48,11 @@ int main() {
#+NAME: qmckl_sherman_morrison_args
| qmckl_context | context | in | Global state |
| double | Slater_inv[Dim*Dim] | inout | Array containing the inverse of a Slater-matrix |
| uint | Dim | in | Leading dimension of Slater_inv |
| uint | N_updates | in | Number of rank-1 updates to be applied to Slater_inv |
| uint64_t | Dim | in | Leading dimension of Slater_inv |
| uint64_t | N_updates | in | Number of rank-1 updates to be applied to Slater_inv |
| double | Updates[N_updates*Dim] | in | Array containing the updates |
| double | Updates_index | in | Array containing the rank-1 updates |
| uint64_t | Updates_index[N_updates] | in | Array containing the rank-1 updates |
| double | Slater_inv[Dim*Dim] | inout | Array containing the inverse of a Slater-matrix |
*** Requirements
@ -61,20 +64,59 @@ int main() {
#+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_sherman_morrison (
// Sherman-Morrison-Woodbury break-down threshold
#ifndef THRESHOLD
#define THRESHOLD 1e-3
#endif
static double threshold();
qmckl_exit_code qmckl_sherman_morrison_c (
const qmckl_context context,
double *Slater_inv,
unsigned int Dim,
unsigned int N_updates,
double *Updates,
unsigned int *Updates_index );
const uint64_t Dim,
const uint64_t N_updates,
const double* Updates,
const uint64_t* Updates_index,
double* Slater_inv );
#+end_src
*** Source
*** Source Fortran
#+begin_src c :tangle (eval c_func) :comments org
bool qmckl_sherman_morrison(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
double *Updates, unsigned int *Updates_index) {
#+begin_src f90 :tangle (eval f)
integer function qmckl_sherman_morrison_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) :: 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(context, Dim, N_updates, Updates, Updates_index, Slater_inv)
end function qmckl_sherman_morrison_f
#+end_src
*** Source C
#+begin_src c :tangle (eval c) :comments org
#include <stdbool.h>
#include "qmckl.h"
// Sherman-Morrison-Woodbury break-down threshold
static double threshold() {
const double threshold = THRESHOLD;
#ifdef DEBUG
std::cerr << "Break-down threshold set to: " << threshold << std::endl;
#endif
return threshold;
}
qmckl_exit_code qmckl_sherman_morrison_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) {
#ifdef DEBUG
std::cerr << "Called qmckl_sherman_morrison with " << N_updates << " updates" << std::endl;
#endif
@ -95,7 +137,7 @@ bool qmckl_sherman_morrison(double *Slater_inv, unsigned int Dim, unsigned int N
// Denominator
double den = 1 + C[Updates_index[l] - 1];
if (std::fabs(den) < threshold()) {
if (fabs(den) < threshold()) {
return false;
}
double iden = 1 / den;
@ -115,7 +157,7 @@ bool qmckl_sherman_morrison(double *Slater_inv, unsigned int Dim, unsigned int N
l += 1;
}
return true;
return QMCKL_SUCCESS;
}
#+end_src
@ -128,8 +170,52 @@ bool qmckl_sherman_morrison(double *Slater_inv, unsigned int Dim, unsigned int N
#+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, 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_c
info = qmckl_sherman_morrison_c &
(context, Dim, N_updates, Updates, Updates_index, 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"))
#+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, 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
end interface
#+end_src
*** Test :noexport:
[TODO: FMJC] Write tests for the Sherman-Morrison part.