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Get the sherman morrison to compile. Tests still dont compile. #25
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vijay gopal chilkuri
parent
dce8cad154
commit
6e047046f4
@ -21,6 +21,8 @@ Low- and high-level functions that use the Sherman-Morrison and Woodbury matrix
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#define THRESHOLD 1e-3
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#endif
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#include "qmckl.h"
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int main() {
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qmckl_context context;
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context = qmckl_context_create();
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@ -28,7 +30,7 @@ int main() {
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#+end_src
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* Naïve Sherman-Morrison
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** ~qmckl_sherman_morrison~
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:PROPERTIES:
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:Name: qmckl_sherman_morrison
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@ -37,6 +39,7 @@ int main() {
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:END:
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The Sherman-Morrison formula
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\begin{align}
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S_k^{-1} &= (S_l + U_k)^-1 \\
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&= S_l^{-1} - \frac{S_l^{-1}U_kS_l}{1+\underline{v}_k^tS_l^{-1}\underline{u}_k}
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@ -44,12 +47,12 @@ int main() {
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#+NAME: qmckl_sherman_morrison_args
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| qmckl_context | context | in | Global state |
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| double | Slater_inv[Dim*Dim] | inout | Array containing the inverse of a Slater-matrix |
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| uint | Dim | in | Leading dimension of Slater_inv |
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| uint | N_updates | in | Number of rank-1 updates to be applied to Slater_inv |
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| double | Updates[N_updates*Dim] | in | Array containing the updates |
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| double | Updates_index | in | Array containing the rank-1 updates |
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| qmckl_context | context | in | Global state |
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| uint64_t | Dim | in | Leading dimension of Slater_inv |
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| uint64_t | N_updates | in | Number of rank-1 updates to be applied to Slater_inv |
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| double | Updates[N_updates*Dim] | in | Array containing the updates |
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| uint64_t | Updates_index[N_updates] | in | Array containing the rank-1 updates |
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| double | Slater_inv[Dim*Dim] | inout | Array containing the inverse of a Slater-matrix |
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*** Requirements
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@ -61,20 +64,59 @@ int main() {
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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 (
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const qmckl_context context,
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double *Slater_inv,
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unsigned int Dim,
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unsigned int N_updates,
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double *Updates,
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unsigned int *Updates_index );
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// Sherman-Morrison-Woodbury break-down threshold
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#ifndef THRESHOLD
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#define THRESHOLD 1e-3
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#endif
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static double threshold();
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qmckl_exit_code qmckl_sherman_morrison_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
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*** Source Fortran
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#+begin_src c :tangle (eval c_func) :comments org
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bool qmckl_sherman_morrison(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index) {
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#+begin_src f90 :tangle (eval f)
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integer function qmckl_sherman_morrison_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) :: 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(context, Dim, N_updates, Updates, Updates_index, Slater_inv)
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end function qmckl_sherman_morrison_f
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#+end_src
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*** Source C
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#+begin_src c :tangle (eval c) :comments org
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#include <stdbool.h>
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#include "qmckl.h"
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// Sherman-Morrison-Woodbury break-down threshold
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static double threshold() {
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const double threshold = THRESHOLD;
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#ifdef DEBUG
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std::cerr << "Break-down threshold set to: " << threshold << std::endl;
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#endif
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return threshold;
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}
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qmckl_exit_code qmckl_sherman_morrison_c(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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#ifdef DEBUG
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std::cerr << "Called qmckl_sherman_morrison with " << N_updates << " updates" << std::endl;
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#endif
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@ -95,7 +137,7 @@ bool qmckl_sherman_morrison(double *Slater_inv, unsigned int Dim, unsigned int N
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// Denominator
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double den = 1 + C[Updates_index[l] - 1];
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if (std::fabs(den) < threshold()) {
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if (fabs(den) < threshold()) {
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return false;
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}
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double iden = 1 / den;
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@ -115,7 +157,7 @@ bool qmckl_sherman_morrison(double *Slater_inv, unsigned int Dim, unsigned int N
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l += 1;
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}
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return true;
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return QMCKL_SUCCESS;
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}
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#+end_src
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@ -128,8 +170,52 @@ bool qmckl_sherman_morrison(double *Slater_inv, unsigned int Dim, unsigned int N
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#+CALL: generate_c_interface(table=qmckl_sherman_morrison_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 &
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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_c
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info = qmckl_sherman_morrison_c &
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(context, Dim, N_updates, Updates, Updates_index, Slater_inv)
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end function qmckl_sherman_morrison
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#+end_src
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#+CALL: generate_f_interface(table=qmckl_sherman_morrison_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 &
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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
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end interface
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#+end_src
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*** Test :noexport:
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[TODO: FMJC] Write tests for the Sherman-Morrison part.
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