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- Replaced <cmath> with <math.h> and std::fabs() with fabs().

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- Changed return values 'true' and 'false' to `QMCKL_SUCCESS` and `QMCKL_FAILURE`.
- Commented out the '#ifdef DEBUG ... #endif' blocks because debug messages are not implemented yet. #25
This commit is contained in:
Francois Coppens 2021-07-20 11:40:19 +02:00
parent 80c9a2291c
commit f325f4feda
1 changed files with 37 additions and 37 deletions
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74
org/qmckl_sherman_morrison_woodbury.cpp
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@ -1,4 +1,4 @@
#include <cmath> #include <math.h>
// Sherman-Morrison-Woodbury break-down threshold // Sherman-Morrison-Woodbury break-down threshold
#ifndef THRESHOLD #ifndef THRESHOLD
@ -46,18 +46,18 @@ void qmckl_sherman_morrison_woodbury_3(double *Slater_inv, const unsigned int Di
// Sherman-Morrison-Woodbury break-down threshold // Sherman-Morrison-Woodbury break-down threshold
static double threshold() { static double threshold() {
const double threshold = THRESHOLD; const double threshold = THRESHOLD;
#ifdef DEBUG // #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl.
std::cerr << "Break-down threshold set to: " << threshold << std::endl; // std::cerr << "Break-down threshold set to: " << threshold << std::endl;
#endif // #endif
return threshold; return threshold;
} }
// Naïve Sherman Morrison // Naïve Sherman Morrison
bool qmckl_sherman_morrison(double *Slater_inv, unsigned int Dim, unsigned int N_updates, bool qmckl_sherman_morrison(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
double *Updates, unsigned int *Updates_index) { double *Updates, unsigned int *Updates_index) {
#ifdef DEBUG // #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl.
std::cerr << "Called qmckl_sherman_morrison with " << N_updates << " updates" << std::endl; // std::cerr << "Called qmckl_sherman_morrison with " << N_updates << " updates" << std::endl;
#endif // #endif
double C[Dim]; double C[Dim];
double D[Dim]; double D[Dim];
@ -75,8 +75,8 @@ bool qmckl_sherman_morrison(double *Slater_inv, unsigned int Dim, unsigned int N
// Denominator // Denominator
double den = 1 + C[Updates_index[l] - 1]; double den = 1 + C[Updates_index[l] - 1];
if (std::fabs(den) < threshold()) { if (fabs(den) < threshold()) {
return false; return QMCKL_FAILURE;
} }
double iden = 1 / den; double iden = 1 / den;
@ -95,7 +95,7 @@ bool qmckl_sherman_morrison(double *Slater_inv, unsigned int Dim, unsigned int N
l += 1; l += 1;
} }
return true; return QMCKL_SUCCESS;
} }
// Woodbury 2x2 kernel // Woodbury 2x2 kernel
@ -106,9 +106,9 @@ bool qmckl_woodbury_2(double *Slater_inv, const unsigned int Dim, double *Update
B := 1 + V * C, 2 x 2 B := 1 + V * C, 2 x 2
D := V * S^{-1}, 2 x dim D := V * S^{-1}, 2 x dim
*/ */
#ifdef DEBUG // #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl.
std::cerr << "Called Woodbury 2x2 kernel" << std::endl; // std::cerr << "Called Woodbury 2x2 kernel" << std::endl;
#endif // #endif
const unsigned int row1 = (Updates_index[0] - 1); const unsigned int row1 = (Updates_index[0] - 1);
const unsigned int row2 = (Updates_index[1] - 1); const unsigned int row2 = (Updates_index[1] - 1);
@ -133,8 +133,8 @@ bool qmckl_woodbury_2(double *Slater_inv, const unsigned int Dim, double *Update
// Check if determinant of inverted matrix is not zero // Check if determinant of inverted matrix is not zero
double det = B0 * B3 - B1 * B2; double det = B0 * B3 - B1 * B2;
if (std::fabs(det) < threshold()) { if (fabs(det) < threshold()) {
return false; return QMCKL_FAILURE;
} }
// Compute B^{-1} with explicit formula for 2x2 inversion // Compute B^{-1} with explicit formula for 2x2 inversion
@ -161,7 +161,7 @@ bool qmckl_woodbury_2(double *Slater_inv, const unsigned int Dim, double *Update
} }
} }
return true; return QMCKL_SUCCESS;
} }
// Woodbury 3x3 kernel // Woodbury 3x3 kernel
@ -172,9 +172,9 @@ bool qmckl_woodbury_3(double *Slater_inv, const unsigned int Dim, double *Update
B := 1 + V * C, 3 x 3 B := 1 + V * C, 3 x 3
D := V * S^{-1}, 3 x dim D := V * S^{-1}, 3 x dim
*/ */
#ifdef DEBUG // #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl.
std::cerr << "Called Woodbury 3x3 kernel" << std::endl; // std::cerr << "Called Woodbury 3x3 kernel" << std::endl;
#endif // #endif
const unsigned int row1 = (Updates_index[0] - 1); const unsigned int row1 = (Updates_index[0] - 1);
const unsigned int row2 = (Updates_index[1] - 1); const unsigned int row2 = (Updates_index[1] - 1);
@ -208,8 +208,8 @@ bool qmckl_woodbury_3(double *Slater_inv, const unsigned int Dim, double *Update
det = B0 * (B4 * B8 - B5 * B7) - B1 * (B3 * B8 - B5 * B6) + det = B0 * (B4 * B8 - B5 * B7) - B1 * (B3 * B8 - B5 * B6) +
B2 * (B3 * B7 - B4 * B6); B2 * (B3 * B7 - B4 * B6);
if (std::fabs(det) < threshold()) { if (fabs(det) < threshold()) {
return false; return QMCKL_FAILURE;
} }
// Compute B^{-1} with explicit formula for 3x3 inversion // Compute B^{-1} with explicit formula for 3x3 inversion
@ -243,16 +243,16 @@ bool qmckl_woodbury_3(double *Slater_inv, const unsigned int Dim, double *Update
} }
} }
return true; return QMCKL_SUCCESS;
} }
// Sherman Morrison, with J. Slagel splitting (caller function) // Sherman Morrison, with J. Slagel splitting (caller function)
// http://hdl.handle.net/10919/52966 // http://hdl.handle.net/10919/52966
void qmckl_sherman_morrison_splitting(double *Slater_inv, unsigned int Dim, unsigned int N_updates, void qmckl_sherman_morrison_splitting(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
double *Updates, unsigned int *Updates_index) { double *Updates, unsigned int *Updates_index) {
#ifdef DEBUG // #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl.
std::cerr << "Called qmckl_sherman_morrison_splitting with " << N_updates << " updates" << std::endl; // std::cerr << "Called qmckl_sherman_morrison_splitting with " << N_updates << " updates" << std::endl;
#endif // #endif
double later_updates[Dim * N_updates]; double later_updates[Dim * N_updates];
unsigned int later_index[N_updates]; unsigned int later_index[N_updates];
@ -272,9 +272,9 @@ static void slagel_splitting(double *Slater_inv, unsigned int Dim, unsigned int
double *Updates, unsigned int *Updates_index, double *Updates, unsigned int *Updates_index,
double *later_updates, unsigned int *later_index, double *later_updates, unsigned int *later_index,
unsigned int *later) { unsigned int *later) {
#ifdef DEBUG // #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; // std::cerr << "Called slagel_splitting with " << N_updates << " updates" << std::endl;
#endif // #endif
double C[Dim]; double C[Dim];
double D[Dim]; double D[Dim];
@ -292,7 +292,7 @@ static void slagel_splitting(double *Slater_inv, unsigned int Dim, unsigned int
// Denominator // Denominator
double den = 1 + C[Updates_index[l] - 1]; double den = 1 + C[Updates_index[l] - 1];
if (std::fabs(den) < threshold()) { if (fabs(den) < threshold()) {
// U_l = U_l / 2 (do the split) // U_l = U_l / 2 (do the split)
for (unsigned int i = 0; i < Dim; i++) { for (unsigned int i = 0; i < Dim; i++) {
@ -327,10 +327,10 @@ static void slagel_splitting(double *Slater_inv, unsigned int Dim, unsigned int
void qmckl_sherman_morrison_woodbury_2(double *Slater_inv, const unsigned int Dim, void qmckl_sherman_morrison_woodbury_2(double *Slater_inv, const unsigned int Dim,
const unsigned int N_updates, double *Updates, const unsigned int N_updates, double *Updates,
unsigned int *Updates_index) { unsigned int *Updates_index) {
#ifdef DEBUG // #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl.
std::cerr << "Called qmckl_sherman_morrison_woodbury_2 with " << N_updates // std::cerr << "Called qmckl_sherman_morrison_woodbury_2 with " << N_updates
<< " updates" << std::endl; // << " updates" << std::endl;
#endif // #endif
unsigned int n_of_2blocks = N_updates / 2; unsigned int n_of_2blocks = N_updates / 2;
unsigned int remainder = N_updates % 2; unsigned int remainder = N_updates % 2;
@ -376,10 +376,10 @@ void qmckl_sherman_morrison_woodbury_2(double *Slater_inv, const unsigned int Di
void qmckl_sherman_morrison_woodbury_3(double *Slater_inv, const unsigned int Dim, void qmckl_sherman_morrison_woodbury_3(double *Slater_inv, const unsigned int Dim,
const unsigned int N_updates, double *Updates, const unsigned int N_updates, double *Updates,
unsigned int *Updates_index) { unsigned int *Updates_index) {
#ifdef DEBUG // #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl.
std::cerr << "Called qmckl_sherman_morrison_woodbury_3 with " << N_updates // std::cerr << "Called qmckl_sherman_morrison_woodbury_3 with " << N_updates
<< " updates" << std::endl; // << " updates" << std::endl;
#endif // #endif
unsigned int n_of_3blocks = N_updates / 3; unsigned int n_of_3blocks = N_updates / 3;
unsigned int remainder = N_updates % 3; unsigned int remainder = N_updates % 3;