mirror of
https://github.com/paboyle/Grid.git
synced 2025-04-26 13:45:56 +01:00
Minor changes fixes
This commit is contained in:
Chulwoo Jung
parent
caa6605b43
commit
e73e4b4002
@ -52,6 +52,7 @@ class ConjugateGradient : public OperatorFunction<Field> {
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MaxIterations(maxit),
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ErrorOnNoConverge(err_on_no_conv){};
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void operator()(LinearOperatorBase<Field> &Linop, const Field &src,
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Field &psi) {
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psi.checkerboard = src.checkerboard;
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@ -60,6 +60,7 @@ namespace Grid {
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}
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void operator() (const FieldD &src_d_in, FieldD &sol_d){
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TotalInnerIterations = 0;
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GridStopWatch TotalTimer;
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@ -51,12 +51,16 @@ void LAPACK_dstegr(char *jobz, char *range, int *n, double *d, double *e,
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// eliminate temorary vector in calc()
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#define MEM_SAVE
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namespace Grid {
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namespace Grid
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{
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struct Bisection {
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struct Bisection
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{
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#if 0
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static void get_eig2(int row_num,std::vector<RealD> &ALPHA,std::vector<RealD> &BETA, std::vector<RealD> & eig)
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static void get_eig2 (int row_num, std::vector < RealD > &ALPHA,
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std::vector < RealD > &BETA,
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std::vector < RealD > &eig)
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{
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int i, j;
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std::vector < RealD > evec1 (row_num + 3);
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@ -64,7 +68,8 @@ static void get_eig2(int row_num,std::vector<RealD> &ALPHA,std::vector<RealD> &B
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RealD eps2;
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ALPHA[1] = 0.;
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BETHA[1] = 0.;
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for(i=0;i<row_num-1;i++) {
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for (i = 0; i < row_num - 1; i++)
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{
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ALPHA[i + 1] = A[i * (row_num + 1)].real ();
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BETHA[i + 2] = A[i * (row_num + 1) + 1].real ();
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}
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@ -76,17 +81,22 @@ static void get_eig2(int row_num,std::vector<RealD> &ALPHA,std::vector<RealD> &B
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int begin = 1;
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int end = row_num;
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int swapped = 1;
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while(swapped) {
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while (swapped)
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{
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swapped = 0;
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for(i=begin;i<end;i++){
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if(mag(evec2[i])>mag(evec2[i+1])) {
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for (i = begin; i < end; i++)
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{
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if (mag (evec2[i]) > mag (evec2[i + 1]))
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{
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swap (evec2 + i, evec2 + i + 1);
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swapped = 1;
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}
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}
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end--;
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for(i=end-1;i>=begin;i--){
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if(mag(evec2[i])>mag(evec2[i+1])) {
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for (i = end - 1; i >= begin; i--)
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{
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if (mag (evec2[i]) > mag (evec2[i + 1]))
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{
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swap (evec2 + i, evec2 + i + 1);
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swapped = 1;
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}
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@ -94,10 +104,14 @@ static void get_eig2(int row_num,std::vector<RealD> &ALPHA,std::vector<RealD> &B
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begin++;
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}
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for(i=0;i<row_num;i++){
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for(j=0;j<row_num;j++) {
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if(i==j) H[i*row_num+j]=evec2[i+1];
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else H[i*row_num+j]=0.;
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for (i = 0; i < row_num; i++)
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{
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for (j = 0; j < row_num; j++)
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{
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if (i == j)
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H[i * row_num + j] = evec2[i + 1];
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else
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H[i * row_num + j] = 0.;
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}
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}
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}
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@ -109,9 +123,7 @@ static void bisec(std::vector<RealD> &c,
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int m1,
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int m2,
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RealD eps1,
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RealD relfeh,
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std::vector<RealD> &x,
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RealD &eps2)
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RealD relfeh, std::vector < RealD > &x, RealD & eps2)
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{
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std::vector < RealD > wu (n + 2);
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@ -121,53 +133,75 @@ static void bisec(std::vector<RealD> &c,
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b[1] = 0.0;
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xmin = c[n] - fabs (b[n]);
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xmax = c[n] + fabs (b[n]);
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for(i=1;i<n;i++){
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for (i = 1; i < n; i++)
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{
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h = fabs (b[i]) + fabs (b[i + 1]);
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if(c[i]+h>xmax) xmax= c[i]+h;
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if(c[i]-h<xmin) xmin= c[i]-h;
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if (c[i] + h > xmax)
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xmax = c[i] + h;
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if (c[i] - h < xmin)
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xmin = c[i] - h;
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}
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xmax *= 2.;
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eps2 = relfeh * ((xmin + xmax) > 0.0 ? xmax : -xmin);
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if(eps1<=0.0) eps1=eps2;
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if (eps1 <= 0.0)
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eps1 = eps2;
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eps2 = 0.5 * eps1 + 7.0 * (eps2);
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x0 = xmax;
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for(i=m1;i<=m2;i++){
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for (i = m1; i <= m2; i++)
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{
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x[i] = xmax;
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wu[i] = xmin;
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}
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for(k=m2;k>=m1;k--){
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for (k = m2; k >= m1; k--)
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{
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xu = xmin;
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i = k;
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do{
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if(xu<wu[i]){
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do
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{
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if (xu < wu[i])
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{
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xu = wu[i];
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i = m1 - 1;
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}
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i--;
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}while(i>=m1);
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if(x0>x[k]) x0=x[k];
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while((x0-xu)>2*relfeh*(fabs(xu)+fabs(x0))+eps1){
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}
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while (i >= m1);
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if (x0 > x[k])
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x0 = x[k];
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while ((x0 - xu) > 2 * relfeh * (fabs (xu) + fabs (x0)) + eps1)
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{
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x1 = (xu + x0) / 2;
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a = 0;
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q = 1.0;
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for(i=1;i<=n;i++){
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q=c[i]-x1-((q!=0.0)? b[i]*b[i]/q:fabs(b[i])/relfeh);
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if(q<0) a++;
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for (i = 1; i <= n; i++)
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{
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q =
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c[i] - x1 -
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((q != 0.0) ? b[i] * b[i] / q : fabs (b[i]) / relfeh);
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if (q < 0)
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a++;
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}
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// printf("x1=%0.14e a=%d\n",x1,a);
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if(a<k){
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if(a<m1){
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if (a < k)
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{
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if (a < m1)
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{
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xu = x1;
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wu[m1] = x1;
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}else {
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}
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else
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{
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xu = x1;
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wu[a + 1] = x1;
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if(x[a]>x1) x[a]=x1;
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if (x[a] > x1)
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x[a] = x1;
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}
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}else x0=x1;
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}
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else
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x0 = x1;
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}
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printf ("x0=%0.14e xu=%0.14e k=%d\n", x0, xu, k);
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x[k] = (x0 + xu) / 2;
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@ -180,8 +214,8 @@ static void bisec(std::vector<RealD> &c,
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/////////////////////////////////////////////////////////////
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template<class Field>
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class SimpleLanczos {
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template < class Field > class SimpleLanczos
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{
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const RealD small = 1.0e-16;
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public:
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@ -209,50 +243,60 @@ public:
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/////////////////////////
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// Constructor
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/////////////////////////
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void init(void){};
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void Abort(int ff, DenseVector<RealD> &evals, DenseVector<DenseVector<RealD> > &evecs);
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void init (void)
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{
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};
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void Abort (int ff, DenseVector < RealD > &evals,
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DenseVector < DenseVector < RealD > >&evecs);
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SimpleLanczos(
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LinearOperatorBase<Field> &Linop, // op
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SimpleLanczos (LinearOperatorBase < Field > &Linop, // op
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OperatorFunction < Field > &poly, // polynmial
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int _Nstop, // sought vecs
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int _Nk, // sought vecs
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int _Nm, // spare vecs
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RealD _eresid, // resid in lmdue deficit
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int _Niter): // Max iterations
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_Linop (Linop),
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_poly (poly),
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Nstop(_Nstop),
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Nk(_Nk),
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Nm(_Nm),
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eresid(_eresid),
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Niter(_Niter)
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Nstop (_Nstop), Nk (_Nk), Nm (_Nm), eresid (_eresid), Niter (_Niter)
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{
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Np = Nm-Nk; assert(Np>0);
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Np = Nm - Nk;
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assert (Np > 0);
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};
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/////////////////////////
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// Sanity checked this routine (step) against Saad.
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/////////////////////////
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void RitzMatrix(DenseVector<Field>& evec,int k){
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void RitzMatrix (DenseVector < Field > &evec, int k)
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{
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if(1) return;
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if (1)
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return;
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GridBase *grid = evec[0]._grid;
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Field w (grid);
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std::cout << GridLogMessage << "RitzMatrix " << std::endl;
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for(int i=0;i<k;i++){
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_poly(_Linop,evec[i],w);
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for (int i = 0; i < k; i++)
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{
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_Linop.HermOp (evec[i], w);
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// _poly(_Linop,evec[i],w);
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std::cout << GridLogMessage << "[" << i << "] ";
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for(int j=0;j<k;j++){
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for (int j = 0; j < k; j++)
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{
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ComplexD in = innerProduct (evec[j], w);
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if ( fabs((double)i-j)>1 ) {
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if (abs(in) >1.0e-9 ) {
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if (fabs ((double) i - j) > 1)
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{
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if (abs (in) > 1.0e-9)
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{
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std::cout << GridLogMessage << "oops" << std::endl;
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abort ();
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} else
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}
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else
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std::cout << GridLogMessage << " 0 ";
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} else {
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}
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else
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{
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std::cout << GridLogMessage << " " << in << " ";
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}
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}
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@ -262,17 +306,18 @@ public:
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void step (DenseVector < RealD > &lmd,
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DenseVector < RealD > &lme,
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Field& last,
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Field& current,
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Field & next,
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uint64_t k)
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Field & last, Field & current, Field & next, uint64_t k)
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{
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if (lmd.size()<=k) lmd.resize(k+Nm);
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if (lme.size()<=k) lme.resize(k+Nm);
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if (lmd.size () <= k)
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lmd.resize (k + Nm);
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if (lme.size () <= k)
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lme.resize (k + Nm);
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_poly(_Linop,current,next ); // 3. wk:=Avk−βkv_{k−1}
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if(k>0){
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// _poly(_Linop,current,next ); // 3. wk:=Avk−βkv_{k−1}
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_Linop.HermOp (current, next); // 3. wk:=Avk−βkv_{k−1}
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if (k > 0)
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{
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next -= lme[k - 1] * last;
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}
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// std::cout<<GridLogMessage << "<last|next>" << innerProduct(last,next) <<std::endl;
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@ -289,10 +334,14 @@ public:
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int interval = Nm / 100 + 1;
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if ((k % interval) == 0)
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std::cout<<GridLogMessage << k << " : alpha = " << zalph << " beta "<<beta<<std::endl;
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std::
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cout << GridLogMessage << k << " : alpha = " << zalph << " beta " <<
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beta << std::endl;
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const RealD tiny = 1.0e-20;
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if ( beta < tiny ) {
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std::cout<<GridLogMessage << " beta is tiny "<<beta<<std::endl;
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if (beta < tiny)
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{
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std::cout << GridLogMessage << " beta is tiny " << beta << std::
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endl;
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}
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lmd[k] = alph;
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lme[k] = beta;
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@ -303,10 +352,7 @@ public:
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DenseVector < RealD > &lme,
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int Nk,
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int Nm,
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DenseVector<RealD>& Qt,
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RealD Dsh,
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int kmin,
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int kmax)
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DenseVector < RealD > &Qt, RealD Dsh, int kmin, int kmax)
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{
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int k = kmin - 1;
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RealD x;
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@ -325,7 +371,8 @@ public:
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x = -s * lme[k + 1];
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lme[k + 1] = c * lme[k + 1];
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for(int i=0; i<Nk; ++i){
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for (int i = 0; i < Nk; ++i)
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{
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RealD Qtmp1 = Qt[i + Nm * k];
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RealD Qtmp2 = Qt[i + Nm * (k + 1)];
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Qt[i + Nm * k] = c * Qtmp1 - s * Qtmp2;
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@ -333,7 +380,8 @@ public:
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}
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// Givens transformations
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for(int k = kmin; k < kmax-1; ++k){
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for (int k = kmin; k < kmax - 1; ++k)
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{
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RealD Fden = 1.0 / hypot (x, lme[k - 1]);
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RealD c = lme[k - 1] * Fden;
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@ -348,12 +396,14 @@ public:
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lme[k] = c * s * (tmpa1 - tmpa2) + (c * c - s * s) * tmpb;
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lme[k - 1] = c * lme[k - 1] - s * x;
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if(k != kmax-2){
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if (k != kmax - 2)
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{
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x = -s * lme[k + 1];
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lme[k + 1] = c * lme[k + 1];
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}
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for(int i=0; i<Nk; ++i){
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for (int i = 0; i < Nk; ++i)
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{
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RealD Qtmp1 = Qt[i + Nm * k];
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RealD Qtmp2 = Qt[i + Nm * (k + 1)];
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Qt[i + Nm * k] = c * Qtmp1 - s * Qtmp2;
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@ -368,11 +418,10 @@ public:
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#else
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#define LAPACK_INT long long
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#endif
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void diagonalize_lapack(DenseVector<RealD>& lmd,
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DenseVector<RealD>& lme,
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int N1, // all
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void diagonalize_lapack (DenseVector < RealD > &lmd, DenseVector < RealD > &lme, int N1, // all
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int N2, // get
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GridBase *grid) {
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GridBase * grid)
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{
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const int size = Nm;
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LAPACK_INT NN = N1;
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double evals_tmp[NN];
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@ -380,13 +429,19 @@ public:
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double EE[NN];
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for (int i = 0; i < NN; i++)
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for (int j = i - 1; j <= i + 1; j++)
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if ( j < NN && j >= 0 ) {
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if (i==j) DD[i] = lmd[i];
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if (i==j) evals_tmp[i] = lmd[i];
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if (j==(i-1)) EE[j] = lme[j];
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if (j < NN && j >= 0)
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{
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if (i == j)
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DD[i] = lmd[i];
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if (i == j)
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evals_tmp[i] = lmd[i];
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if (j == (i - 1))
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EE[j] = lme[j];
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}
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LAPACK_INT evals_found;
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LAPACK_INT lwork = ( (18*NN) > (1+4*NN+NN*NN)? (18*NN):(1+4*NN+NN*NN)) ;
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LAPACK_INT lwork =
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((18 * NN) >
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(1 + 4 * NN + NN * NN) ? (18 * NN) : (1 + 4 * NN + NN * NN));
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LAPACK_INT liwork = 3 + NN * 10;
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LAPACK_INT iwork[liwork];
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double work[lwork];
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@ -406,28 +461,31 @@ public:
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int interval = (NN / total) + 1;
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double vl = 0.0, vu = 0.0;
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LAPACK_INT il = interval * node + 1, iu = interval * (node + 1);
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if (iu > NN) iu=NN;
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if (iu > NN)
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iu = NN;
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double tol = 0.0;
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if (1) {
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if (1)
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{
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memset (evals_tmp, 0, sizeof (double) * NN);
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if ( il <= NN){
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if (il <= NN)
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{
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printf ("total=%d node=%d il=%d iu=%d\n", total, node, il, iu);
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#ifdef USE_MKL
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dstegr (&jobz, &range, &NN,
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#else
|
||||
LAPACK_dstegr (&jobz, &range, &NN,
|
||||
#endif
|
||||
(double*)DD, (double*)EE,
|
||||
&vl, &vu, &il, &iu, // these four are ignored if second parameteris 'A'
|
||||
(double *) DD, (double *) EE, &vl, &vu, &il, &iu, // these four are ignored if second parameteris 'A'
|
||||
&tol, // tolerance
|
||||
&evals_found, evals_tmp, (double *) NULL, &NN,
|
||||
isuppz,
|
||||
work, &lwork, iwork, &liwork,
|
||||
&info);
|
||||
for (int i = iu-1; i>= il-1; i--){
|
||||
printf("node=%d evals_found=%d evals_tmp[%d] = %g\n",node,evals_found, i - (il-1),evals_tmp[i - (il-1)]);
|
||||
isuppz, work, &lwork, iwork, &liwork, &info);
|
||||
for (int i = iu - 1; i >= il - 1; i--)
|
||||
{
|
||||
printf ("node=%d evals_found=%d evals_tmp[%d] = %g\n", node,
|
||||
evals_found, i - (il - 1), evals_tmp[i - (il - 1)]);
|
||||
evals_tmp[i] = evals_tmp[i - (il - 1)];
|
||||
if (il>1) evals_tmp[i-(il-1)]=0.;
|
||||
if (il > 1)
|
||||
evals_tmp[i - (il - 1)] = 0.;
|
||||
}
|
||||
}
|
||||
{
|
||||
@ -442,9 +500,7 @@ public:
|
||||
|
||||
void diagonalize (DenseVector < RealD > &lmd,
|
||||
DenseVector < RealD > &lme,
|
||||
int N2,
|
||||
int N1,
|
||||
GridBase *grid)
|
||||
int N2, int N1, GridBase * grid)
|
||||
{
|
||||
|
||||
#ifdef USE_LAPACK
|
||||
@ -466,25 +522,27 @@ public:
|
||||
return nn;
|
||||
}
|
||||
|
||||
void orthogonalize(Field& w,
|
||||
DenseVector<Field>& evec,
|
||||
int k)
|
||||
void orthogonalize (Field & w, DenseVector < Field > &evec, int k)
|
||||
{
|
||||
double t0 = -usecond () / 1e6;
|
||||
typedef typename Field::scalar_type MyComplex;
|
||||
MyComplex ip;
|
||||
|
||||
if ( 0 ) {
|
||||
for(int j=0; j<k; ++j){
|
||||
if (0)
|
||||
{
|
||||
for (int j = 0; j < k; ++j)
|
||||
{
|
||||
normalise (evec[j]);
|
||||
for(int i=0;i<j;i++){
|
||||
for (int i = 0; i < j; i++)
|
||||
{
|
||||
ip = innerProduct (evec[i], evec[j]); // are the evecs normalised? ; this assumes so.
|
||||
evec[j] = evec[j] - ip * evec[i];
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
for(int j=0; j<k; ++j){
|
||||
for (int j = 0; j < k; ++j)
|
||||
{
|
||||
ip = innerProduct (evec[j], w); // are the evecs normalised? ; this assumes so.
|
||||
w = w - ip * evec[j];
|
||||
}
|
||||
@ -493,24 +551,27 @@ public:
|
||||
OrthoTime += t0;
|
||||
}
|
||||
|
||||
void setUnit_Qt(int Nm, DenseVector<RealD> &Qt) {
|
||||
for(int i=0; i<Qt.size(); ++i) Qt[i] = 0.0;
|
||||
for(int k=0; k<Nm; ++k) Qt[k + k*Nm] = 1.0;
|
||||
void setUnit_Qt (int Nm, DenseVector < RealD > &Qt)
|
||||
{
|
||||
for (int i = 0; i < Qt.size (); ++i)
|
||||
Qt[i] = 0.0;
|
||||
for (int k = 0; k < Nm; ++k)
|
||||
Qt[k + k * Nm] = 1.0;
|
||||
}
|
||||
|
||||
|
||||
void calc(
|
||||
DenseVector<RealD>& eval,
|
||||
const Field& src,
|
||||
int& Nconv)
|
||||
void calc (DenseVector < RealD > &eval, const Field & src, int &Nconv)
|
||||
{
|
||||
|
||||
GridBase *grid = src._grid;
|
||||
// assert(grid == src._grid);
|
||||
|
||||
std::cout<<GridLogMessage << " -- Nk = " << Nk << " Np = "<< Np << std::endl;
|
||||
std::
|
||||
cout << GridLogMessage << " -- Nk = " << Nk << " Np = " << Np << std::
|
||||
endl;
|
||||
std::cout << GridLogMessage << " -- Nm = " << Nm << std::endl;
|
||||
std::cout<<GridLogMessage << " -- size of eval = " << eval.size() << std::endl;
|
||||
std::cout << GridLogMessage << " -- size of eval = " << eval.
|
||||
size () << std::endl;
|
||||
|
||||
// assert(c.size() && Nm == eval.size());
|
||||
|
||||
@ -530,9 +591,12 @@ public:
|
||||
// (uniform vector) Why not src??
|
||||
// evec[0] = 1.0;
|
||||
current = src;
|
||||
std:: cout<<GridLogMessage <<"norm2(src)= " << norm2(src)<<std::endl;
|
||||
std::cout << GridLogMessage << "norm2(src)= " << norm2 (src) << std::
|
||||
endl;
|
||||
normalise (current);
|
||||
std:: cout<<GridLogMessage <<"norm2(evec[0])= " << norm2(current) <<std::endl;
|
||||
std::
|
||||
cout << GridLogMessage << "norm2(evec[0])= " << norm2 (current) <<
|
||||
std::endl;
|
||||
|
||||
// Initial Nk steps
|
||||
OrthoTime = 0.;
|
||||
@ -541,7 +605,12 @@ public:
|
||||
|
||||
uint64_t iter = 0;
|
||||
|
||||
bool initted = false;
|
||||
std::vector < RealD > low (Nstop * 10);
|
||||
std::vector < RealD > high (Nstop * 10);
|
||||
RealD cont = 0.;
|
||||
while (1) {
|
||||
cont = 0.;
|
||||
std::vector < RealD > lme2 (Nm);
|
||||
std::vector < RealD > lmd2 (Nm);
|
||||
for (uint64_t k = 0; k < Nm; ++k, iter++) {
|
||||
@ -550,8 +619,12 @@ while(1){
|
||||
current = next;
|
||||
}
|
||||
double t1 = usecond () / 1e6;
|
||||
std::cout<<GridLogMessage <<"IRL::Initial steps: "<<t1-t0<< "seconds"<<std::endl; t0=t1;
|
||||
std::cout<<GridLogMessage <<"IRL::Initial steps:OrthoTime "<<OrthoTime<< "seconds"<<std::endl;
|
||||
std::cout << GridLogMessage << "IRL::Initial steps: " << t1 -
|
||||
t0 << "seconds" << std::endl;
|
||||
t0 = t1;
|
||||
std::
|
||||
cout << GridLogMessage << "IRL::Initial steps:OrthoTime " <<
|
||||
OrthoTime << "seconds" << std::endl;
|
||||
|
||||
// getting eigenvalues
|
||||
lmd2.resize (iter + 2);
|
||||
@ -561,25 +634,64 @@ while(1){
|
||||
lme2[k + 2] = lme[k];
|
||||
}
|
||||
t1 = usecond () / 1e6;
|
||||
std::cout<<GridLogMessage <<"IRL:: copy: "<<t1-t0<< "seconds"<<std::endl; t0=t1;
|
||||
std::cout << GridLogMessage << "IRL:: copy: " << t1 -
|
||||
t0 << "seconds" << std::endl;
|
||||
t0 = t1;
|
||||
{
|
||||
int total = grid->_Nprocessors;
|
||||
int node = grid->_processor;
|
||||
int interval = (Nstop / total) + 1;
|
||||
int iu = (iter + 1) - (interval * node + 1);
|
||||
int il = (iter + 1) - (interval * (node + 1));
|
||||
std::vector < RealD > eval2 (iter + 3);
|
||||
RealD eps2;
|
||||
Bisection::bisec(lmd2,lme2,iter,il,iu,1e-16,1e-10, eval,eps2);
|
||||
Bisection::bisec (lmd2, lme2, iter, il, iu, 1e-16, 1e-10, eval2,
|
||||
eps2);
|
||||
// diagonalize(eval2,lme2,iter,Nk,grid);
|
||||
for(int i=il;i<=iu;i++)
|
||||
printf("eval[%d]=%0.14e\n",i,eval[i]);
|
||||
RealD diff = 0.;
|
||||
for (int i = il; i <= iu; i++) {
|
||||
if (initted)
|
||||
diff =
|
||||
fabs (eval2[i] - high[iu-i]) / (fabs (eval2[i]) +
|
||||
fabs (high[iu-i]));
|
||||
if (initted && (diff > eresid))
|
||||
cont = 1.;
|
||||
if (initted)
|
||||
printf ("eval[%d]=%0.14e %0.14e, %0.14e\n", i, eval2[i],
|
||||
high[iu-i], diff);
|
||||
high[iu-i] = eval2[i];
|
||||
}
|
||||
il = (interval * node + 1);
|
||||
iu = (interval * (node + 1));
|
||||
Bisection::bisec (lmd2, lme2, iter, il, iu, 1e-16, 1e-10, eval2,
|
||||
eps2);
|
||||
for (int i = il; i <= iu; i++) {
|
||||
if (initted)
|
||||
diff =
|
||||
fabs (eval2[i] - low[i]) / (fabs (eval2[i]) +
|
||||
fabs (low[i]));
|
||||
if (initted && (diff > eresid))
|
||||
cont = 1.;
|
||||
if (initted)
|
||||
printf ("eval[%d]=%0.14e %0.14e, %0.14e\n", i, eval2[i],
|
||||
low[i], diff);
|
||||
low[i] = eval2[i];
|
||||
}
|
||||
t1 = usecond () / 1e6;
|
||||
std::cout<<GridLogMessage <<"IRL:: diagonalize: "<<t1-t0<< "seconds"<<std::endl; t0=t1;
|
||||
std::cout << GridLogMessage << "IRL:: diagonalize: " << t1 -
|
||||
t0 << "seconds" << std::endl;
|
||||
t0 = t1;
|
||||
}
|
||||
|
||||
for (uint64_t k = 0; k < Nk; ++k) {
|
||||
// eval[k] = eval2[k];
|
||||
}
|
||||
if (initted)
|
||||
{
|
||||
grid->GlobalSumVector (&cont, 1);
|
||||
if (cont < 1.) return;
|
||||
}
|
||||
initted = true;
|
||||
}
|
||||
|
||||
}
|
||||
@ -594,28 +706,35 @@ while(1){
|
||||
Q.e_1 = y and Q is unitary.
|
||||
**/
|
||||
template < class T >
|
||||
static T orthQ(DenseMatrix<T> &Q, DenseVector<T> y){
|
||||
static T orthQ (DenseMatrix < T > &Q, DenseVector < T > y)
|
||||
{
|
||||
int N = y.size (); //Matrix Size
|
||||
Fill (Q, 0.0);
|
||||
T tau;
|
||||
for(int i=0;i<N;i++){
|
||||
for (int i = 0; i < N; i++)
|
||||
{
|
||||
Q[i][0] = y[i];
|
||||
}
|
||||
T sig = conj (y[0]) * y[0];
|
||||
T tau0 = fabs (sqrt (sig));
|
||||
|
||||
for(int j=1;j<N;j++){
|
||||
for (int j = 1; j < N; j++)
|
||||
{
|
||||
sig += conj (y[j]) * y[j];
|
||||
tau = abs (sqrt (sig));
|
||||
|
||||
if(abs(tau0) > 0.0){
|
||||
if (abs (tau0) > 0.0)
|
||||
{
|
||||
|
||||
T gam = conj ((y[j] / tau) / tau0);
|
||||
for(int k=0;k<=j-1;k++){
|
||||
for (int k = 0; k <= j - 1; k++)
|
||||
{
|
||||
Q[k][j] = -gam * y[k];
|
||||
}
|
||||
Q[j][j] = tau0 / tau;
|
||||
} else {
|
||||
}
|
||||
else
|
||||
{
|
||||
Q[j - 1][j] = 1.0;
|
||||
}
|
||||
tau0 = tau;
|
||||
@ -628,7 +747,8 @@ while(1){
|
||||
Q.e_k = y and Q is unitary.
|
||||
**/
|
||||
template < class T >
|
||||
static T orthU(DenseMatrix<T> &Q, DenseVector<T> y){
|
||||
static T orthU (DenseMatrix < T > &Q, DenseVector < T > y)
|
||||
{
|
||||
T tau = orthQ (Q, y);
|
||||
SL (Q);
|
||||
return tau;
|
||||
@ -645,37 +765,45 @@ say con = 2
|
||||
|
||||
**/
|
||||
|
||||
template<class T>
|
||||
static void Lock(DenseMatrix<T> &H, ///Hess mtx
|
||||
template < class T > static void Lock (DenseMatrix < T > &H, ///Hess mtx
|
||||
DenseMatrix < T > &Q, ///Lock Transform
|
||||
T val, ///value to be locked
|
||||
int con, ///number already locked
|
||||
RealD small,
|
||||
int dfg,
|
||||
bool herm)
|
||||
RealD small, int dfg, bool herm)
|
||||
{
|
||||
//ForceTridiagonal(H);
|
||||
|
||||
int M = H.dim;
|
||||
DenseVector<T> vec; Resize(vec,M-con);
|
||||
DenseVector < T > vec;
|
||||
Resize (vec, M - con);
|
||||
|
||||
DenseMatrix<T> AH; Resize(AH,M-con,M-con);
|
||||
DenseMatrix < T > AH;
|
||||
Resize (AH, M - con, M - con);
|
||||
AH = GetSubMtx (H, con, M, con, M);
|
||||
|
||||
DenseMatrix<T> QQ; Resize(QQ,M-con,M-con);
|
||||
DenseMatrix < T > QQ;
|
||||
Resize (QQ, M - con, M - con);
|
||||
|
||||
Unity(Q); Unity(QQ);
|
||||
Unity (Q);
|
||||
Unity (QQ);
|
||||
|
||||
DenseVector<T> evals; Resize(evals,M-con);
|
||||
DenseMatrix<T> evecs; Resize(evecs,M-con,M-con);
|
||||
DenseVector < T > evals;
|
||||
Resize (evals, M - con);
|
||||
DenseMatrix < T > evecs;
|
||||
Resize (evecs, M - con, M - con);
|
||||
|
||||
Wilkinson < T > (AH, evals, evecs, small);
|
||||
|
||||
int k = 0;
|
||||
RealD cold = abs (val - evals[k]);
|
||||
for(int i=1;i<M-con;i++){
|
||||
for (int i = 1; i < M - con; i++)
|
||||
{
|
||||
RealD cnew = abs (val - evals[i]);
|
||||
if( cnew < cold ){k = i; cold = cnew;}
|
||||
if (cnew < cold)
|
||||
{
|
||||
k = i;
|
||||
cold = cnew;
|
||||
}
|
||||
}
|
||||
vec = evecs[k];
|
||||
|
||||
@ -686,80 +814,110 @@ static void Lock(DenseMatrix<T> &H, ///Hess mtx
|
||||
AH = Hermitian (QQ) * AH;
|
||||
AH = AH * QQ;
|
||||
|
||||
for(int i=con;i<M;i++){
|
||||
for(int j=con;j<M;j++){
|
||||
for (int i = con; i < M; i++)
|
||||
{
|
||||
for (int j = con; j < M; j++)
|
||||
{
|
||||
Q[i][j] = QQ[i - con][j - con];
|
||||
H[i][j] = AH[i - con][j - con];
|
||||
}
|
||||
}
|
||||
|
||||
for(int j = M-1; j>con+2; j--){
|
||||
for (int j = M - 1; j > con + 2; j--)
|
||||
{
|
||||
|
||||
DenseMatrix<T> U; Resize(U,j-1-con,j-1-con);
|
||||
DenseVector<T> z; Resize(z,j-1-con);
|
||||
DenseMatrix < T > U;
|
||||
Resize (U, j - 1 - con, j - 1 - con);
|
||||
DenseVector < T > z;
|
||||
Resize (z, j - 1 - con);
|
||||
T nm = norm (z);
|
||||
for(int k = con+0;k<j-1;k++){
|
||||
for (int k = con + 0; k < j - 1; k++)
|
||||
{
|
||||
z[k - con] = conj (H (j, k + 1));
|
||||
}
|
||||
normalise (z);
|
||||
|
||||
RealD tmp = 0;
|
||||
for(int i=0;i<z.size()-1;i++){tmp = tmp + abs(z[i]);}
|
||||
for (int i = 0; i < z.size () - 1; i++)
|
||||
{
|
||||
tmp = tmp + abs (z[i]);
|
||||
}
|
||||
|
||||
if(tmp < small/( (RealD)z.size()-1.0) ){ continue;}
|
||||
if (tmp < small / ((RealD) z.size () - 1.0))
|
||||
{
|
||||
continue;
|
||||
}
|
||||
|
||||
tau = orthU (U, z);
|
||||
|
||||
DenseMatrix<T> Hb; Resize(Hb,j-1-con,M);
|
||||
DenseMatrix < T > Hb;
|
||||
Resize (Hb, j - 1 - con, M);
|
||||
|
||||
for(int a = 0;a<M;a++){
|
||||
for(int b = 0;b<j-1-con;b++){
|
||||
for (int a = 0; a < M; a++)
|
||||
{
|
||||
for (int b = 0; b < j - 1 - con; b++)
|
||||
{
|
||||
T sum = 0;
|
||||
for(int c = 0;c<j-1-con;c++){
|
||||
for (int c = 0; c < j - 1 - con; c++)
|
||||
{
|
||||
sum += H[a][con + 1 + c] * U[c][b];
|
||||
} //sum += H(a,con+1+c)*U(c,b);}
|
||||
Hb[b][a] = sum;
|
||||
}
|
||||
}
|
||||
|
||||
for(int k=con+1;k<j;k++){
|
||||
for(int l=0;l<M;l++){
|
||||
for (int k = con + 1; k < j; k++)
|
||||
{
|
||||
for (int l = 0; l < M; l++)
|
||||
{
|
||||
H[l][k] = Hb[k - 1 - con][l];
|
||||
}
|
||||
} //H(Hb[k-1-con][l] , l,k);}}
|
||||
|
||||
DenseMatrix<T> Qb; Resize(Qb,M,M);
|
||||
DenseMatrix < T > Qb;
|
||||
Resize (Qb, M, M);
|
||||
|
||||
for(int a = 0;a<M;a++){
|
||||
for(int b = 0;b<j-1-con;b++){
|
||||
for (int a = 0; a < M; a++)
|
||||
{
|
||||
for (int b = 0; b < j - 1 - con; b++)
|
||||
{
|
||||
T sum = 0;
|
||||
for(int c = 0;c<j-1-con;c++){
|
||||
for (int c = 0; c < j - 1 - con; c++)
|
||||
{
|
||||
sum += Q[a][con + 1 + c] * U[c][b];
|
||||
} //sum += Q(a,con+1+c)*U(c,b);}
|
||||
Qb[b][a] = sum;
|
||||
}
|
||||
}
|
||||
|
||||
for(int k=con+1;k<j;k++){
|
||||
for(int l=0;l<M;l++){
|
||||
for (int k = con + 1; k < j; k++)
|
||||
{
|
||||
for (int l = 0; l < M; l++)
|
||||
{
|
||||
Q[l][k] = Qb[k - 1 - con][l];
|
||||
}
|
||||
} //Q(Qb[k-1-con][l] , l,k);}}
|
||||
|
||||
DenseMatrix<T> Hc; Resize(Hc,M,M);
|
||||
DenseMatrix < T > Hc;
|
||||
Resize (Hc, M, M);
|
||||
|
||||
for(int a = 0;a<j-1-con;a++){
|
||||
for(int b = 0;b<M;b++){
|
||||
for (int a = 0; a < j - 1 - con; a++)
|
||||
{
|
||||
for (int b = 0; b < M; b++)
|
||||
{
|
||||
T sum = 0;
|
||||
for(int c = 0;c<j-1-con;c++){
|
||||
for (int c = 0; c < j - 1 - con; c++)
|
||||
{
|
||||
sum += conj (U[c][a]) * H[con + 1 + c][b];
|
||||
} //sum += conj( U(c,a) )*H(con+1+c,b);}
|
||||
Hc[b][a] = sum;
|
||||
}
|
||||
}
|
||||
|
||||
for(int k=0;k<M;k++){
|
||||
for(int l=con+1;l<j;l++){
|
||||
for (int k = 0; k < M; k++)
|
||||
{
|
||||
for (int l = con + 1; l < j; l++)
|
||||
{
|
||||
H[l][k] = Hc[k][l - 1 - con];
|
||||
}
|
||||
} //H(Hc[k][l-1-con] , l,k);}}
|
||||
@ -773,4 +931,3 @@ static void Lock(DenseMatrix<T> &H, ///Hess mtx
|
||||
|
||||
}
|
||||
#endif
|
||||
|
||||
|
||||
Loading…
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Reference in New Issue
Block a user