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Loop merge successful.
Next step: reduce the number of indices of ylk by not keeping all the previous solutions.
This commit is contained in:
François Coppens
parent
e18e80ff5c
commit
081fbfc1d8
2
Makefile
2
Makefile
@ -6,7 +6,7 @@ FC = gfortran
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## Compiler flags
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H5CXXFLAGS = -O0 -g
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CXXFLAGS = -O0 -g -DDEBUG
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CXXFLAGS = -O0 -g
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FFLAGS = -O0 -g
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INCLUDE = -I $(INC_DIR)/
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@ -7,10 +7,8 @@
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void selectBestUpdate(unsigned int l, unsigned int N_updates,
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unsigned int *Updates_index, unsigned int *p,
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double ***ylk) {
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unsigned int lbar = l+1;
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unsigned int max = 0;
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unsigned int component = 0;
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unsigned int index = 0;
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unsigned int lbar = l+1, max =0;
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unsigned int index = 0, component = 0;
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unsigned int tmp = 0;
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double breakdown = 0;
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for (unsigned int j = lbar; j < N_updates + 1; j++) {
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@ -44,13 +42,15 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
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unsigned int *p = new unsigned int[N_updates + 1] {0};
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double alpha, beta;
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double *Al = new double[Dim * Dim];
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double *next = new double[Dim*Dim] {0};
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double *last = Slater_inv, *tmp;
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// Populate update-order vector
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for (i = 0; i < N_updates; i++) {
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p[i + 1] = i + 1;
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}
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// Declare auxiliary solution matrix ylk
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// Declare auxiliary solution matrix ylk[N_updates][N_updates+1][Dim]
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double ***ylk = new double **[N_updates];
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for (l = 0; l < N_updates; l++) {
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ylk[l] = new double *[N_updates + 1];
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@ -59,11 +59,13 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
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}
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}
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/*
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START THE ALGORITHM
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START ALGORITHM
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*/
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// Calculate the y0k
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// Calculate the {y_{0,k}}
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for (k = 1; k < N_updates + 1; k++) {
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#ifdef DEBUG
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cout << "Compute y0k: " << endl;
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@ -78,17 +80,22 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
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}
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}
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// Calculate all the ylk from the y0k
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// Calculate the {y_{l,k}} from the {y_{0,k}}
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for (l = 0; l < N_updates; l++) {
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#ifdef DEBUG
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cout << "In outer compute-ylk-loop: l = " << l << endl;
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cout << endl;
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#endif
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// Select lk-update with largest break-down val
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// For given l select intermediate update with largest break-down val
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selectBestUpdate(l, N_updates, Updates_index, p, ylk);
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// Select component and comp. bd-condition.
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component = Updates_index[p[l+1] - 1];
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beta = 1 + ylk[l][p[l+1]][component];
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#ifdef DEBUG
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cout << "In outer compute-ylk-loop:" << endl;
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cout << "p[l+1] = " << p[l+1] << endl;
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cout << "component = " << component << endl;
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cout << "beta = 1 + ylk[" << l << "][" << p[l+1] << "][" << component << "]" << endl;
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cout << endl;
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#endif
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@ -97,11 +104,33 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
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exit(1);
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}
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// Compute ylk
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// Compute intermediate update to Slater_inv
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#ifdef DEBUG
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cout << "Compute intermediate update to Slater_inv" << endl;
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cout << "component = " << component << endl;
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cout << "beta = 1 + ylk[" << l << "][" << p[l+1] << "][" << component << "]" << endl;
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cout << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[l+1] << "][:]" << endl;
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cout << endl;
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#endif
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for (i = 0; i < Dim; i++) {
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for (j = 0; j < Dim; j++) {
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Al[i*Dim + j] = (i == j) - (j == component-1)
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* ylk[l][p[l+1]][i + 1] / beta;
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}
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}
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matMul(Al, last, next, Dim);
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tmp = next;
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next = last;
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last = tmp;
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#ifdef DEBUG
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showMatrix(last, Dim, "last");
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#endif
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// For given l != 0 compute the next {y_{l,k}}
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for (k = l+2; k < N_updates+1; k++) {
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alpha = ylk[l][p[k]][component] / beta;
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#ifdef DEBUG
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cout << "Inside k-loop of ylk-loop:" << endl;
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cout << "Inside k-loop: k = " << k << endl;
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cout << "ylk[" << l+1 << "][" << p[k] << "][:]" << endl;
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cout << endl;
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#endif
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@ -111,34 +140,10 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
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}
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}
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}
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// Construct A-inverse from A0-inverse and the ylk
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double *last = Slater_inv;
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double *next = new double[Dim*Dim] {0};
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for (l = 0; l < N_updates; l++) {
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k = l + 1;
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component = Updates_index[p[k] - 1];
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beta = 1 + ylk[l][p[k]][component];
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#ifdef DEBUG
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cout << "Compute inverse. Inside l-loop: l = " << l << endl;
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cout << "component = Updates_index[p[" << k << "] - 1] = Updates_index[" << p[k] - 1 << "] = " << Updates_index[p[k] - 1] << endl;
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cout << "beta = 1 + ylk[" << l << "][" << p[k] << "][" << component << "]" << endl;
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cout << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[k] << "][:]" << endl;
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cout << endl;
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#endif
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for (i = 0; i < Dim; i++) {
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for (j = 0; j < Dim; j++) {
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Al[i*Dim + j] = (i == j) - (j == component-1)
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* ylk[l][p[k]][i + 1] / beta;
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}
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}
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matMul(Al, last, next, Dim);
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double *tmp = next;
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next = last;
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last = tmp;
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}
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memcpy(Slater_inv, last, Dim*Dim*sizeof(double));
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/*
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CLEANUP MEMORY
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*/
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