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Bug fix in tests. #25

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vijay gopal chilkuri 2021-07-21 17:42:48 +02:00
parent 11eee81f84
commit 081e27dd92
1 changed files with 22 additions and 12 deletions
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34
org/qmckl_sherman_morrison_woodbury.org
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@ -326,12 +326,16 @@ const uint64_t Updates_index[2] = {0, 0};
const double Updates[4] = {0.0, 0.0, 0.0, 0.0};
double Slater_inv[4] = {0.0, 0.0, 0.0, 0.0};
// [TODO : FMJC ] add realistic tests
rc = qmckl_sherman_morrison_c(context, Dim, N_updates, Updates, Updates_index, Slater_inv);
assert(rc == QMCKL_SUCCESS);
#+end_src
* Woodbury 2x2
[TODO: FMJC] Add main body intro.
** ~qmckl_woodbury_2~
:PROPERTIES:
@ -340,14 +344,18 @@ assert(rc == QMCKL_SUCCESS);
:FRetType: qmckl_exit_code
:END:
This is the simplest of the available Sherman-Morrison-Woodbury kernels in QMCkl. 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 zero (and exit with an error if it does) during the application of an update.
This is the simplest of the available Sherman-Morrison-Woodbury
kernels in QMCkl. 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 zero (and exit with an
error if it does) during the application of an update.
#+NAME: qmckl_woodbury_2_args
| qmckl_context | context | in | Global state |
| uint64_t | Dim | in | Leading dimension of Slater_inv |
| double | Updates[2*Dim] | in | Array containing the updates |
| uint64_t | Updates_index[2] | in | Array containing the rank-1 updates |
| double | Slater_inv[Dim*Dim] | inout | Array containing the inverse of a Slater-matrix |
| qmckl_context | context | in | Global state |
| uint64_t | Dim | in | Leading dimension of Slater_inv |
| double | Updates[2*Dim] | in | Array containing the updates |
| uint64_t | Updates_index[2] | in | Array containing the rank-1 updates |
| double | Slater_inv[Dim*Dim] | inout | Array containing the inverse of a Slater-matrix |
*** Requirements
@ -463,7 +471,7 @@ qmckl_exit_code qmckl_woodbury_2_c(const qmckl_context context,
#+end_src
*** Performance
** C interface :noexport:
@ -520,12 +528,14 @@ qmckl_exit_code qmckl_woodbury_2_c(const qmckl_context context,
#+begin_src c :tangle (eval c_test)
const uint64_t Dim2 = 2;
const uint64_t Updates_index2[2] = {0, 0};
const double Updates2[4] = {0.0, 0.0, 0.0, 0.0};
double Slater_inv2[4] = {0.0, 0.0, 0.0, 0.0};
const uint64_t woodbury_Dim = 2;
const uint64_t woodbury_Updates_index[2] = {1, 1};
const double woodbury_Updates[4] = {1.0, 1.0, 1.0, 1.0};
double woodbury_Slater_inv[4] = {1.0, 1.0, 1.0, 1.0};
rc = qmckl_woodbury_2_c(context, Dim, Updates, Updates_index, Slater_inv);
// [TODO : FMJC ] add realistic tests
rc = qmckl_woodbury_2_c(context, woodbury_Dim, woodbury_Updates, woodbury_Updates_index, woodbury_Slater_inv);
assert(rc == QMCKL_SUCCESS);
#+end_src