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https://github.com/TREX-CoE/qmckl.git
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- Replaced <cmath> with <math.h> and std::fabs() with fabs().
- 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
parent
80c9a2291c
commit
f325f4feda
@ -1,4 +1,4 @@
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#include <cmath>
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#include <math.h>
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// Sherman-Morrison-Woodbury break-down threshold
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#ifndef THRESHOLD
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@ -46,18 +46,18 @@ void qmckl_sherman_morrison_woodbury_3(double *Slater_inv, const unsigned int Di
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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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// #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl.
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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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// Naïve Sherman Morrison
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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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#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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// #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl.
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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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double C[Dim];
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double D[Dim];
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@ -75,8 +75,8 @@ 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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return false;
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if (fabs(den) < threshold()) {
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return QMCKL_FAILURE;
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}
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double iden = 1 / den;
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@ -95,7 +95,7 @@ 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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// Woodbury 2x2 kernel
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@ -106,9 +106,9 @@ bool qmckl_woodbury_2(double *Slater_inv, const unsigned int Dim, double *Update
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B := 1 + V * C, 2 x 2
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D := V * S^{-1}, 2 x dim
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*/
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#ifdef DEBUG
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std::cerr << "Called Woodbury 2x2 kernel" << std::endl;
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#endif
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// #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl.
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// std::cerr << "Called Woodbury 2x2 kernel" << std::endl;
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// #endif
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const unsigned int row1 = (Updates_index[0] - 1);
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const unsigned int row2 = (Updates_index[1] - 1);
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@ -133,8 +133,8 @@ bool qmckl_woodbury_2(double *Slater_inv, const unsigned int Dim, double *Update
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// Check if determinant of inverted matrix is not zero
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double det = B0 * B3 - B1 * B2;
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if (std::fabs(det) < threshold()) {
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return false;
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if (fabs(det) < threshold()) {
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return QMCKL_FAILURE;
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}
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// Compute B^{-1} with explicit formula for 2x2 inversion
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@ -161,7 +161,7 @@ bool qmckl_woodbury_2(double *Slater_inv, const unsigned int Dim, double *Update
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}
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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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// Woodbury 3x3 kernel
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@ -172,9 +172,9 @@ bool qmckl_woodbury_3(double *Slater_inv, const unsigned int Dim, double *Update
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B := 1 + V * C, 3 x 3
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D := V * S^{-1}, 3 x dim
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*/
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#ifdef DEBUG
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std::cerr << "Called Woodbury 3x3 kernel" << std::endl;
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#endif
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// #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl.
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// std::cerr << "Called Woodbury 3x3 kernel" << std::endl;
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// #endif
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const unsigned int row1 = (Updates_index[0] - 1);
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const unsigned int row2 = (Updates_index[1] - 1);
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@ -208,8 +208,8 @@ bool qmckl_woodbury_3(double *Slater_inv, const unsigned int Dim, double *Update
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det = B0 * (B4 * B8 - B5 * B7) - B1 * (B3 * B8 - B5 * B6) +
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B2 * (B3 * B7 - B4 * B6);
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if (std::fabs(det) < threshold()) {
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return false;
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if (fabs(det) < threshold()) {
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return QMCKL_FAILURE;
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}
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// Compute B^{-1} with explicit formula for 3x3 inversion
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@ -243,16 +243,16 @@ bool qmckl_woodbury_3(double *Slater_inv, const unsigned int Dim, double *Update
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}
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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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// Sherman Morrison, with J. Slagel splitting (caller function)
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// http://hdl.handle.net/10919/52966
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void qmckl_sherman_morrison_splitting(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index) {
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#ifdef DEBUG
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std::cerr << "Called qmckl_sherman_morrison_splitting with " << N_updates << " updates" << std::endl;
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#endif
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// #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl.
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// std::cerr << "Called qmckl_sherman_morrison_splitting with " << N_updates << " updates" << std::endl;
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// #endif
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double later_updates[Dim * N_updates];
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unsigned int later_index[N_updates];
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@ -272,9 +272,9 @@ static void slagel_splitting(double *Slater_inv, unsigned int Dim, unsigned int
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double *Updates, unsigned int *Updates_index,
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double *later_updates, unsigned int *later_index,
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unsigned int *later) {
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#ifdef DEBUG
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std::cerr << "Called slagel_splitting with " << N_updates << " updates" << std::endl;
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#endif
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// #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl.
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// std::cerr << "Called slagel_splitting with " << N_updates << " updates" << std::endl;
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// #endif
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double C[Dim];
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double D[Dim];
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@ -292,7 +292,7 @@ static void slagel_splitting(double *Slater_inv, unsigned int Dim, unsigned int
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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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// U_l = U_l / 2 (do the split)
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for (unsigned int i = 0; i < Dim; i++) {
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@ -327,10 +327,10 @@ static void slagel_splitting(double *Slater_inv, unsigned int Dim, unsigned int
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void qmckl_sherman_morrison_woodbury_2(double *Slater_inv, const unsigned int Dim,
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const unsigned int N_updates, double *Updates,
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unsigned int *Updates_index) {
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#ifdef DEBUG
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std::cerr << "Called qmckl_sherman_morrison_woodbury_2 with " << N_updates
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<< " updates" << std::endl;
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#endif
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// #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl.
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// std::cerr << "Called qmckl_sherman_morrison_woodbury_2 with " << N_updates
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// << " updates" << std::endl;
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// #endif
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unsigned int n_of_2blocks = N_updates / 2;
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unsigned int remainder = N_updates % 2;
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@ -376,10 +376,10 @@ void qmckl_sherman_morrison_woodbury_2(double *Slater_inv, const unsigned int Di
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void qmckl_sherman_morrison_woodbury_3(double *Slater_inv, const unsigned int Dim,
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const unsigned int N_updates, double *Updates,
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unsigned int *Updates_index) {
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#ifdef DEBUG
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std::cerr << "Called qmckl_sherman_morrison_woodbury_3 with " << N_updates
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<< " updates" << std::endl;
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#endif
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// #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl.
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// std::cerr << "Called qmckl_sherman_morrison_woodbury_3 with " << N_updates
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// << " updates" << std::endl;
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// #endif
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unsigned int n_of_3blocks = N_updates / 3;
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unsigned int remainder = N_updates % 3;
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