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Update determinant in the SM+WB splitting versions

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Pablo Oliveira 2021-10-13 11:55:20 +02:00
parent 9ca88679f9
commit 4f2e8b6d8e
1 changed files with 49 additions and 18 deletions
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org/qmckl_sherman_morrison_woodbury.org
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@ -71,7 +71,7 @@ int main() {
| uint64_t | Updates_index[N_updates] | in | Array containing the rank-1 updates |
| double | breakdown | in | Break-down parameter on which to fail or not |
| double | Slater_inv[Dim*Dim] | inout | Array containing the inverse of a Slater-matrix |
| double* | determinant | inout | Determinant of the Slater-matrix |
| double* | determinant | inout | Determinant of the Slater-matrix |
*** Requirements
@ -728,6 +728,9 @@ assert(rc == QMCKL_SUCCESS);
case the Slater-matrix that would have resulted from applying the updates is singular and therefore the
kernel exits with an exit code.
If the determinant of the Slater-matrix is passed, it will be updated to the determinant resulting
from applying the updates to the original matrix.
#+NAME: qmckl_sherman_morrison_splitting_args
| qmckl_context | context | in | Global state |
| uint64_t | Dim | in | Leading dimension of Slater_inv |
@ -736,6 +739,10 @@ assert(rc == QMCKL_SUCCESS);
| uint64_t | Updates_index[N_updates] | in | Array containing the rank-1 updates |
| double | breakdown | in | Break-down parameter on which to fail or not |
| double | Slater_inv[Dim*Dim] | inout | Array containing the inverse of a Slater-matrix |
| double* | determinant | inout | Determinant of the Slater-matrix |
If the determinant of the Slater-matrix is passed, it will be updated to the determinant resulting
from applying the updates to the original matrix.
*** Requirements
@ -760,7 +767,8 @@ assert(rc == QMCKL_SUCCESS);
const double* Updates,
const uint64_t* Updates_index,
const double breakdown,
double* Slater_inv);
double* Slater_inv,
double* determinant);
#+end_src
*** C source
@ -775,7 +783,8 @@ qmckl_exit_code qmckl_sherman_morrison_splitting(const qmckl_context context,
const double* Updates,
const uint64_t* Updates_index,
const double breakdown,
double* Slater_inv) {
double* Slater_inv,
double* determinant) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
@ -786,11 +795,11 @@ qmckl_exit_code qmckl_sherman_morrison_splitting(const qmckl_context context,
uint64_t later = 0;
(void) qmckl_slagel_splitting(Dim, N_updates, Updates, Updates_index,
breakdown, Slater_inv, later_updates, later_index, &later);
breakdown, Slater_inv, later_updates, later_index, &later, determinant);
if (later > 0) {
(void) qmckl_sherman_morrison_splitting(context, Dim, later,
later_updates, later_index, breakdown, Slater_inv);
later_updates, later_index, breakdown, Slater_inv, determinant);
}
return QMCKL_SUCCESS;
@ -815,7 +824,7 @@ qmckl_exit_code qmckl_sherman_morrison_splitting(const qmckl_context context,
#+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) &
(context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv, determinant) &
bind(C)
use, intrinsic :: iso_c_binding
import
@ -828,6 +837,7 @@ qmckl_exit_code qmckl_sherman_morrison_splitting(const qmckl_context context,
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) :: determinant
end function qmckl_sherman_morrison_splitting
end interface
@ -839,7 +849,9 @@ qmckl_exit_code qmckl_sherman_morrison_splitting(const qmckl_context context,
assert(Updates3 != NULL);
assert(Updates_index3 != NULL);
assert(Slater_inv3_2 != NULL);
rc = qmckl_sherman_morrison_splitting(context, Dim, N_updates3, Updates3, Updates_index3, breakdown, Slater_inv3_2);
det = -1.23743195512859e-09;
rc = qmckl_sherman_morrison_splitting(context, Dim, N_updates3, Updates3, Updates_index3, breakdown, Slater_inv3_2, &det);
assert(fabs(det - 1.602708950725074e-10) < 1e-15);
for (unsigned int i = 0; i < Dim; i++) {
for (unsigned int j = 0; j < Dim; j++) {
res[i * Dim + j] = 0;
@ -877,6 +889,9 @@ assert(rc == QMCKL_SUCCESS);
with Woodbury 2x2 instead of sending them all to Sherman-Morrison with update splitting. For example, in the case of
5 updates the updates are applied in 1 block of 3 updates end 1 block of 2 updates.
If the determinant of the Slater-matrix is passed, it will be updated to the determinant resulting
from applying the updates to the original matrix.
#+NAME: qmckl_sherman_morrison_smw32s_args
| qmckl_context | context | in | Global state |
| uint64_t | Dim | in | Leading dimension of Slater_inv |
@ -885,6 +900,8 @@ assert(rc == QMCKL_SUCCESS);
| uint64_t | Updates_index[N_updates] | in | Array containing the rank-1 updates |
| double | breakdown | in | Break-down parameter on which to fail or not |
| double | Slater_inv[Dim*Dim] | inout | Array containing the inverse of a Slater-matrix |
| double* | determinant | inout | Determinant of the Slater-matrix |
*** Requirements
@ -909,7 +926,8 @@ assert(rc == QMCKL_SUCCESS);
const double* Updates,
const uint64_t* Updates_index,
const double breakdown,
double* Slater_inv);
double* Slater_inv,
double* determinant);
#+end_src
*** C source
@ -924,7 +942,8 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s(const qmckl_context context,
const double* Updates,
const uint64_t* Updates_index,
const double breakdown,
double* Slater_inv) {
double* Slater_inv,
double* determinant) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
@ -945,11 +964,11 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s(const qmckl_context context,
for (uint64_t i = 0; i < n_of_3blocks; i++) {
const double *Updates_3block = &Updates[i * length_3block];
const uint64_t *Updates_index_3block = &Updates_index[i * 3];
rc = qmckl_woodbury_3(context, Dim, Updates_3block, Updates_index_3block, breakdown, Slater_inv, NULL);
rc = qmckl_woodbury_3(context, Dim, Updates_3block, Updates_index_3block, breakdown, Slater_inv, determinant);
if (rc != 0) { // Send the entire block to slagel_splitting
uint64_t l = 0;
rc = qmckl_slagel_splitting(Dim, 3, Updates_3block, Updates_index_3block,
breakdown, Slater_inv, later_updates + (Dim * later), later_index + later, &l);
breakdown, Slater_inv, later_updates + (Dim * later), later_index + later, &l, determinant);
later = later + l;
}
}
@ -959,11 +978,11 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s(const qmckl_context context,
if (remainder == 2) {
const double *Updates_2block = &Updates[n_of_3blocks * length_3block];
const uint64_t *Updates_index_2block = &Updates_index[3 * n_of_3blocks];
rc = qmckl_woodbury_2(context, Dim, Updates_2block, Updates_index_2block, breakdown, Slater_inv, NULL);
rc = qmckl_woodbury_2(context, Dim, Updates_2block, Updates_index_2block, breakdown, Slater_inv, determinant);
if (rc != 0) { // Send the entire block to slagel_splitting
uint64_t l = 0;
(void) qmckl_slagel_splitting(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, determinant);
later = later + l;
}
}
@ -973,12 +992,12 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s(const qmckl_context context,
const uint64_t *Updates_index_1block = &Updates_index[3 * n_of_3blocks];
uint64_t l = 0;
(void) qmckl_slagel_splitting(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, determinant);
later = later + l;
}
if (later > 0) {
(void) qmckl_sherman_morrison_splitting(context, Dim, later, later_updates, later_index, breakdown, Slater_inv);
(void) qmckl_sherman_morrison_splitting(context, Dim, later, later_updates, later_index, breakdown, Slater_inv, determinant);
}
return QMCKL_SUCCESS;
}
@ -1026,7 +1045,10 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s(const qmckl_context context,
assert(Updates5 != NULL);
assert(Updates_index5 != NULL);
assert(Slater_inv5 != NULL);
rc = qmckl_sherman_morrison_smw32s(context, Dim, N_updates5, Updates5, Updates_index5, breakdown, Slater_inv5);
det = -3.186005284713128e-10;
rc = qmckl_sherman_morrison_smw32s(context, Dim, N_updates5, Updates5, Updates_index5, breakdown, Slater_inv5, &det);
assert(fabs(det + 5.260200118412903e-10) < 1e-15);
for (unsigned int i = 0; i < Dim; i++) {
for (unsigned int j = 0; j < Dim; j++) {
res[i * Dim + j] = 0;
@ -1070,6 +1092,9 @@ These functions can only be used internally by the kernels in this module.
as $\frac{1}{2}u_j$. One half is applied immediately, the other half will be applied at the end of the algorithm, using vectors
$u_{j'}=\frac{1}{2}u_j$ and $v_{j'}^T=v_{j}^T$, which are stored in the array \texttt{later_updates}.
If the determinant of the Slater-matrix is passed, it will be updated to the determinant resulting
from applying the updates to the original matrix.
#+NAME: qmckl_slagel_splitting_args
| 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 |
@ -1080,6 +1105,7 @@ These functions can only be used internally by the kernels in this module.
| double | later_updates[Dim * N_updates] | inout | Array containing the split updates for later |
| uint64_t | later_index[N_updates] | inout | Array containing the positions of the split updates for later |
| uint64_t | later | inout | Number of split updates for later |
| double* | determinant | inout | Determinant of the Slater-matrix |
*** Requirements
@ -1109,7 +1135,8 @@ These functions can only be used internally by the kernels in this module.
double* Slater_inv,
double* later_updates,
uint64_t* later_index,
uint64_t* later );
uint64_t* later,
double* determinant );
#+end_src
*** C source
@ -1127,7 +1154,8 @@ qmckl_exit_code qmckl_slagel_splitting(uint64_t Dim,
double *Slater_inv,
double *later_updates,
uint64_t *later_index,
uint64_t *later) {
uint64_t *later,
double *determinant) {
// #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl.
// std::cerr << "Called slagel_splitting with " << N_updates << " updates" << std::endl;
// #endif
@ -1162,6 +1190,9 @@ qmckl_exit_code qmckl_slagel_splitting(uint64_t Dim,
} // From here onwards we continue with applying the first havel of the update to Slater_inv
double iden = 1 / den;
if (determinant != NULL)
*determinant *= den;
// D = v^T x S^{-1}
for (uint64_t j = 0; j < Dim; j++) {
D[j] = Slater_inv[(Updates_index[l] - 1) * Dim + j];