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Changed internal functions to static functions. Changed function names to conform with QMCkl naming conventions. Removed irrelevant debug output. qmckl_sherman_morrison() now returns false if the denominator is too close to 0 and true if it is ok. #25
This commit is contained in:
Francois Coppens
parent
4e31dc4ac4
commit
81f5696950
@ -4,59 +4,59 @@
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#ifndef THRESHOLD
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#define THRESHOLD 1e-3
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#endif
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double threshold();
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static double threshold();
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// Naïve Sherman Morrison
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void sherman_morrison(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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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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// Woodbury 2x2 kernel
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bool woodbury_2(double *Slater_inv, const unsigned int Dim, double *Updates,
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bool qmckl_woodbury_2(double *Slater_inv, const unsigned int Dim, double *Updates,
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const unsigned int *Updates_index);
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// Woodbury 3x3 kernel
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bool woodbury_3(double *Slater_inv, const unsigned int Dim, double *Updates,
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bool qmckl_woodbury_3(double *Slater_inv, const unsigned int Dim, double *Updates,
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const unsigned int *Updates_index);
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// Sherman Morrison, with J. Slagel splitting (caller function)
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void sherman_morrison_splitting_caller(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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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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// Sherman Morrison, with J. Slagel splitting
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// http://hdl.handle.net/10919/52966
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void sherman_morrison_splitting(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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static void slagel_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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double *later_updates, unsigned int *later_index,
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unsigned int *later);
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// Mixed Sherman-Morrison-Woodbury kernel using
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// Woodbury 2x2 and Sherman-Morrison with update-splitting
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void sherman_morrison_woodbury_2(double *Slater_inv, const unsigned int Dim,
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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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// Mixed Sherman-Morrison-Woodbury kernel using
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// Woodbury 3x3, Woodbury 2x2 and Sherman-Morrison with update-splitting
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void sherman_morrison_woodbury_3(double *Slater_inv, const unsigned int Dim,
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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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// Sherman-Morrison-Woodbury break-down threshold
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double threshold() {
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static double threshold() {
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const double threshold = THRESHOLD;
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#ifdef DEBUG2
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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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// Naïve Sherman Morrison
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void sherman_morrison(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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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 DEBUG1
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std::cerr << "Called sherman_morrison with " << N_updates << " updates" << std::endl;
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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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double C[Dim];
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@ -76,10 +76,7 @@ void sherman_morrison(double *Slater_inv, unsigned int Dim, unsigned int N_updat
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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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#ifdef DEBUG1
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std::cerr << "Breakdown condition triggered at " << Updates_index[l]
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<< std::endl;
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#endif
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return false;
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}
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double iden = 1 / den;
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@ -98,17 +95,18 @@ void sherman_morrison(double *Slater_inv, unsigned int Dim, unsigned int N_updat
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l += 1;
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}
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return true;
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}
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// Woodbury 2x2 kernel
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bool woodbury_2(double *Slater_inv, const unsigned int Dim, double *Updates,
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bool qmckl_woodbury_2(double *Slater_inv, const unsigned int Dim, double *Updates,
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const unsigned int *Updates_index) {
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/*
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C := S^{-1} * U, dim x 2
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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 DEBUG1
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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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@ -136,11 +134,6 @@ bool woodbury_2(double *Slater_inv, const unsigned int Dim, double *Updates,
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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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#ifdef DEBUG1
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std::cerr << "Determinant too close to zero! No inverse found."
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<< std::endl;
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std::cerr << "Determinant = " << det << std::endl;
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#endif
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return false;
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}
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@ -172,14 +165,14 @@ bool woodbury_2(double *Slater_inv, const unsigned int Dim, double *Updates,
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}
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// Woodbury 3x3 kernel
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bool woodbury_3(double *Slater_inv, const unsigned int Dim, double *Updates,
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bool qmckl_woodbury_3(double *Slater_inv, const unsigned int Dim, double *Updates,
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const unsigned int *Updates_index) {
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/*
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C := S^{-1} * U, dim x 3
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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 DEBUG1
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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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@ -199,11 +192,6 @@ bool woodbury_3(double *Slater_inv, const unsigned int Dim, double *Updates,
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}
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}
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#ifdef DEBUG2
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showMatrix2(C, Dim, 3, "C = S_inv * U");
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showMatrix2(D, 3, Dim, "D = V * S_inv");
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#endif
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// Compute B = 1 + V.C
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const double B0 = C[row1 * 3] + 1;
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const double B1 = C[row1 * 3 + 1];
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@ -215,23 +203,12 @@ bool woodbury_3(double *Slater_inv, const unsigned int Dim, double *Updates,
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const double B7 = C[row3 * 3 + 1];
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const double B8 = C[row3 * 3 + 2] + 1;
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#ifdef DEBUG2
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showMatrix2(B, 3, 3, "B = 1 + V * C");
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#endif
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// Check if determinant of B is not too close to zero
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double det;
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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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#ifdef DEBUG2
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std::cerr << "Determinant of B = " << det << std::endl;
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#endif
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if (std::fabs(det) < threshold()) {
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#ifdef DEBUG1
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std::cerr << "Determinant too close to zero! No inverse found."
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<< std::endl;
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std::cerr << "Determinant = " << det << std::endl;
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#endif
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return false;
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}
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@ -247,12 +224,6 @@ bool woodbury_3(double *Slater_inv, const unsigned int Dim, double *Updates,
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Binv[7] = -(B0 * B7 - B6 * B1) * idet;
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Binv[8] = (B0 * B4 - B3 * B1) * idet;
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#ifdef DEBUG2
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std::cerr << "Conditioning number of B = " << condition1(B, Binv, 3)
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<< std::endl;
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showMatrix2(Binv, 3, 3, "Binv");
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#endif
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// Compute tmp = B^{-1} x (V.S^{-1})
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double tmp[3 * Dim];
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for (unsigned int i = 0; i < 3; i++) {
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@ -263,10 +234,6 @@ bool woodbury_3(double *Slater_inv, const unsigned int Dim, double *Updates,
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}
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}
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#ifdef DEBUG2
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showMatrix2(tmp, 3, Dim, "tmp = Binv * D");
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#endif
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// Compute (S + U V)^{-1} = S^{-1} - C x tmp
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for (unsigned int i = 0; i < Dim; i++) {
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for (unsigned int j = 0; j < Dim; j++) {
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@ -276,40 +243,37 @@ bool woodbury_3(double *Slater_inv, const unsigned int Dim, double *Updates,
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}
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}
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#ifdef DEBUG2
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showMatrix2(Slater_inv, Dim, Dim, "Slater_inv AFTER update");
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#endif
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return true;
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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 sherman_morrison_splitting_caller(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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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 DEBUG1
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std::cerr << "Called sherman_morrison_splitting with " << N_updates << " updates" << std::endl;
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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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double later_updates[Dim * N_updates];
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unsigned int later_index[N_updates];
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unsigned int later = 0;
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sherman_morrison_splitting(Slater_inv, Dim, N_updates, Updates, Updates_index, later_updates,
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slagel_splitting(Slater_inv, Dim, N_updates, Updates, Updates_index, later_updates,
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later_index, &later);
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if (later > 0) {
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sherman_morrison_splitting_caller(Slater_inv, Dim, later, later_updates, later_index);
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qmckl_sherman_morrison_splitting(Slater_inv, Dim, later, later_updates, later_index);
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}
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}
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// Sherman Morrison, with J. Slagel splitting
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// http://hdl.handle.net/10919/52966
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void sherman_morrison_splitting(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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static void slagel_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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double *later_updates, unsigned int *later_index,
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unsigned int *later) {
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#ifdef DEBUG1
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std::cerr << "Called sherman_morrison_splitting* with " << N_updates << " updates" << std::endl;
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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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double C[Dim];
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@ -329,11 +293,6 @@ void sherman_morrison_splitting(double *Slater_inv, unsigned int Dim, unsigned i
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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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#ifdef DEBUG1
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std::cerr << "Breakdown condition triggered at " << Updates_index[l]
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<< std::endl;
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std::cerr << "Denominator = " << den << std::endl;
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#endif
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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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@ -363,16 +322,14 @@ void sherman_morrison_splitting(double *Slater_inv, unsigned int Dim, unsigned i
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}
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}
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// Sherman-Morrison-Woodbury kernel 2
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// woodbury_2, sherman_morrison_splitting mixing scheme
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void sherman_morrison_woodbury_2(double *Slater_inv, const unsigned int Dim,
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// Sherman-Morrison-Woodbury 2x2 kernel
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// qmckl_woodbury_2, slagel_splitting mixing scheme
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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 DEBUG2
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std::cerr << "Called Sherman-Morrison-Woodbury kernel 1 with " << N_updates
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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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showMatrix2(Updates_index, 1, N_updates, "Updates_index");
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showMatrix2(Updates, N_updates, Dim, "Updates");
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#endif
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unsigned int n_of_2blocks = N_updates / 2;
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@ -390,48 +347,38 @@ void sherman_morrison_woodbury_2(double *Slater_inv, const unsigned int Dim,
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double *Updates_2block = &Updates[i * length_2block];
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unsigned int *Updates_index_2block = &Updates_index[i * 2];
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bool ok;
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ok = woodbury_2(Slater_inv, Dim, Updates_2block, Updates_index_2block);
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if (!ok) { // Send the entire block to sherman_morrison_splitting
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#ifdef DEBUG1
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std::cerr << "Woodbury 2x2 kernel failed! Sending block to sherman_morrison_splitting"
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<< std::endl;
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#endif
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#ifdef DEBUG2
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showMatrix2(Updates_2block, 2, Dim, "Updates_2block");
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showMatrix2(Updates_index_2block, 1, 2, "Updates_index_2block");
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#endif
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ok = qmckl_woodbury_2(Slater_inv, Dim, Updates_2block, Updates_index_2block);
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if (!ok) { // Send the entire block to slagel_splitting
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unsigned int l = 0;
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sherman_morrison_splitting(Slater_inv, Dim, 2, Updates_2block, Updates_index_2block,
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slagel_splitting(Slater_inv, Dim, 2, Updates_2block, Updates_index_2block,
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later_updates + (Dim * later), later_index + later, &l);
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later = later + l;
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}
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}
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}
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if (remainder == 1) { // Apply last remaining update with sherman_morrison_splitting
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if (remainder == 1) { // Apply last remaining update with slagel_splitting
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double *Updates_1block = &Updates[n_of_2blocks * length_2block];
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unsigned int *Updates_index_1block = &Updates_index[2 * n_of_2blocks];
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unsigned int l = 0;
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sherman_morrison_splitting(Slater_inv, Dim, 1, Updates_1block, Updates_index_1block,
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slagel_splitting(Slater_inv, Dim, 1, Updates_1block, Updates_index_1block,
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later_updates + (Dim * later), later_index + later, &l);
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later = later + l;
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}
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if (later > 0) {
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sherman_morrison_splitting_caller(Slater_inv, Dim, later, later_updates, later_index);
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qmckl_sherman_morrison_splitting(Slater_inv, Dim, later, later_updates, later_index);
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}
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}
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// Sherman-Morrison-Woodbury kernel 3
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// woodbury_2, woodbury_3, sherman_morrison_splitting mixing scheme
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void sherman_morrison_woodbury_3(double *Slater_inv, const unsigned int Dim,
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// Sherman-Morrison-Woodbury 3x3 kernel
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// qmckl_woodbury_2, qmckl_woodbury_3, slagel_splitting mixing scheme
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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 DEBUG2
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std::cerr << "Called Sherman-Morrison-Woodbury kernel 1 with " << N_updates
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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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showMatrix2(Updates_index, 1, N_updates, "Updates_index");
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showMatrix2(Updates, N_updates, Dim, "Updates");
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#endif
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unsigned int n_of_3blocks = N_updates / 3;
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@ -450,16 +397,10 @@ void sherman_morrison_woodbury_3(double *Slater_inv, const unsigned int Dim,
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double *Updates_3block = &Updates[i * length_3block];
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unsigned int *Updates_index_3block = &Updates_index[i * 3];
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bool ok;
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ok = woodbury_3(Slater_inv, Dim, Updates_3block, Updates_index_3block);
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if (!ok) { // Send the entire block to sherman_morrison_splitting
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#ifdef DEBUG2
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std::cerr << "Woodbury 3x3 kernel failed! Sending block to sherman_morrison_splitting"
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<< std::endl;
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showMatrix2(Updates_3block, 3, Dim, "Updates_3block");
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showMatrix2(Updates_index_3block, 1, 3, "Updates_index_3block");
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#endif
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ok = qmckl_woodbury_3(Slater_inv, Dim, Updates_3block, Updates_index_3block);
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if (!ok) { // Send the entire block to slagel_splitting
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unsigned int l = 0;
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sherman_morrison_splitting(Slater_inv, Dim, 3, Updates_3block, Updates_index_3block,
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slagel_splitting(Slater_inv, Dim, 3, Updates_3block, Updates_index_3block,
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later_updates + (Dim * later), later_index + later, &l);
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later = later + l;
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}
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@ -470,66 +411,24 @@ void sherman_morrison_woodbury_3(double *Slater_inv, const unsigned int Dim,
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double *Updates_2block = &Updates[n_of_3blocks * length_3block];
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unsigned int *Updates_index_2block = &Updates_index[3 * n_of_3blocks];
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bool ok;
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ok = woodbury_2(Slater_inv, Dim, Updates_2block, Updates_index_2block);
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if (!ok) { // Send the entire block to sherman_morrison_splitting
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#ifdef DEBUG2
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std::cerr << "Woodbury 2x2 kernel failed! Sending block to sherman_morrison_splitting"
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<< std::endl;
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#endif
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ok = qmckl_woodbury_2(Slater_inv, Dim, Updates_2block, Updates_index_2block);
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if (!ok) { // Send the entire block to slagel_splitting
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unsigned int l = 0;
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sherman_morrison_splitting(Slater_inv, Dim, 2, Updates_2block, Updates_index_2block,
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slagel_splitting(Slater_inv, Dim, 2, Updates_2block, Updates_index_2block,
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later_updates + (Dim * later), later_index + later, &l);
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later = later + l;
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}
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}
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else if (remainder == 1) { // Apply last remaining update with sherman_morrison_splitting
|
||||
else if (remainder == 1) { // Apply last remaining update with slagel_splitting
|
||||
double *Updates_1block = &Updates[n_of_3blocks * length_3block];
|
||||
unsigned int *Updates_index_1block = &Updates_index[3 * n_of_3blocks];
|
||||
unsigned int l = 0;
|
||||
sherman_morrison_splitting(Slater_inv, Dim, 1, Updates_1block, Updates_index_1block,
|
||||
slagel_splitting(Slater_inv, Dim, 1, Updates_1block, Updates_index_1block,
|
||||
later_updates + (Dim * later), later_index + later, &l);
|
||||
later = later + l;
|
||||
}
|
||||
|
||||
if (later > 0) {
|
||||
sherman_morrison_splitting_caller(Slater_inv, Dim, later, later_updates, later_index);
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
|
||||
extern "C" {
|
||||
void sherman_morrison_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates,
|
||||
double **linUpdates, unsigned int **Updates_index) {
|
||||
sherman_morrison(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
|
||||
}
|
||||
|
||||
bool woodbury_2_f(double **linSlater_inv, unsigned int *Dim, double **linUpdates,
|
||||
unsigned int **Updates_index) {
|
||||
bool ok;
|
||||
ok = woodbury_2(*linSlater_inv, *Dim, *linUpdates, *Updates_index);
|
||||
return ok;
|
||||
}
|
||||
|
||||
bool woodbury_3_f(double **linSlater_inv, unsigned int *Dim, double **linUpdates,
|
||||
unsigned int **Updates_index) {
|
||||
bool ok;
|
||||
ok = woodbury_3(*linSlater_inv, *Dim, *linUpdates, *Updates_index);
|
||||
return ok;
|
||||
}
|
||||
|
||||
void sherman_morrison_splitting_caller_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates,
|
||||
double **linUpdates, unsigned int **Updates_index) {
|
||||
sherman_morrison_splitting_caller(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
|
||||
}
|
||||
|
||||
void sherman_morrison_woodbury_3_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates,
|
||||
double **linUpdates, unsigned int **Updates_index) {
|
||||
sherman_morrison_woodbury_3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
|
||||
}
|
||||
|
||||
void sherman_morrison_woodbury_2_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates,
|
||||
double **linUpdates, unsigned int **Updates_index) {
|
||||
sherman_morrison_woodbury_2(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
|
||||
qmckl_sherman_morrison_splitting(Slater_inv, Dim, later, later_updates, later_index);
|
||||
}
|
||||
}
|
||||
|
||||
Loading…
Reference in New Issue
Block a user