void rmat_cauchy(int m, int n, rmulti **A, int LDA)
{
int i,j;
for(j=0; j<n; j++){
for(i=0; i<m; i++){
rset_si(MAT(A,i,j,LDA),i+j+1);
rinv(MAT(A,i,j,LDA),MAT(A,i,j,LDA));
}
}
}
main()
{
int i, j;
double a[4][4] = { {0.2368, 0.2471, 0.2568, 1.2671},
{1.1161, 0.1254, 0.1397, 0.1490},
{0.1582, 1.1675, 0.1768, 0.1871},
{0.1968, 0.2071, 1.2168, 0.2271}
};
double b[4][4], c[4][4];
for (i = 0; i <= 3; i++)
for (j = 0; j <= 3; j++) {
b[i][j] = a[i][j];
}
i = rinv(a, 4);
if (i != 0) {
printf("MAT A IS:\n");
for (i = 0; i <= 3; i++) {
for (j = 0; j <= 3; j++) {
printf("%13.6e ", b[i][j]);
}
printf("\n");
}
printf("\n");
printf("MAT A- IS:\n");
for (i = 0; i <= 3; i++) {
for (j = 0; j <= 3; j++) {
printf("%13.6e ", a[i][j]);
}
printf("\n");
}
printf("\n");
printf("MAT AA- IS:\n");
trmul(b, a, 4, 4, 4, c);
for (i = 0; i <= 3; i++) {
for (j = 0; j <= 3; j++) {
printf("%13.6e ", c[i][j]);
}
printf("\n");
}
}
}
/**
@brief ハウスホルダー・ベクトルへの変換.
@details h[0]=0; ...; h[k-1]=0; h[k]=-s*xi; h[k+1]=x[k+1]; ...; h[n-1]=x[n-1];
@param[in] h 初期化済みのベクトル.サイズはn.
@param[in] x 初期化済みのベクトル.サイズはn.
@param[in] n ベクトルのサイズ.
@param[in] k 第k要素が基準.
@param[out] h ハウスホルダー・ベクトル.
*/
void rhouseholder_vec(int n, int k, rmulti **h, rmulti *alpha, rmulti **x)
{
int p0,p1,prec;
rmulti *eta=NULL,*zeta=NULL,*xi=NULL,*axk=NULL;
// allocate
p0=rget_prec(alpha);
p1=rvec_get_prec_max(n,h);
prec=MAX2(p0,p1);
eta=rallocate_prec(prec);
zeta=rallocate_prec(prec);
xi=rallocate_prec(prec);
axk=rallocate_prec(prec);
//----------- norm
rvec_sum_pow2(xi,n-k-1,&x[k+1]); // xi=sum(abs(x((k+1):end)).^2);
rmul(axk,x[k],x[k]); // axk=|x[k]|^2
radd(eta,axk,xi); // eta=|x[k]|^2+...
rsqrt(axk,axk); // axk=|x[k]|
rsqrt(eta,eta); // eta=sqrt(|x[k]|^2+...)
if(req_d(eta,0)){rsub(xi,eta,axk);} // xi=eta-|x(k)|
else{ // xi=xi/(|x(k)|+eta)
radd(zeta,axk,eta);
rdiv(xi,xi,zeta);
}
//----------- h
rvec_set_zeros(k,h);
rvec_copy(n-k-1,&h[k+1],&x[k+1]); // h((k+1):end)=x((k+1):end);
if(ris_zero(x[k])){
rcopy(h[k],xi); rneg(h[k],h[k]); // h[k]=-xi
}else{
rdiv(zeta,xi,axk); rneg(zeta,zeta); // zeta=-xi/axk;
rmul(h[k],x[k],zeta); // h[k]=zeta*x[k];
}
//----------- alpha
if(req_d(xi,0) || req_d(eta,0)){
rset_d(alpha,0);
}else{
rmul(alpha,xi,eta); // alpha=1/(xi*eta)
rinv(alpha,alpha);
}
// free
eta=rfree(eta);
zeta=rfree(zeta);
xi=rfree(xi);
axk=rfree(axk);
}
void rinv_test()
{
int i,j;
double a[10][10] =
{
{0,0,0,1,0,0,0,0,0,0},
{0,0,0,0,1,0,0,0,0,0},
{0,0,0,0,0,1,0,0,0,0},
{0,0,0,0,0,0,1,0,0,0},
{0,0,0,0,0,0,0,1,0,0},
{0,0,0,0,0,0,0,0,1,0},
{0,0,0,0,0,0,0,0,0,1},
{1,1,1,1,1,1,1,1,1,1},
{1,2,3,4,5,6,7,8,9,10},
{1,4,9,16,25,36,49,64,81,100}
};
double a_inverse[3][3] =
{
{1, -2, 5},
{0, 1, -4},
{0, 0, 1}
};
static double b[K][K],c[K][K];
for (i=0; i<K; i++)
{
for (j=0; j<K; j++)
{
b[i][j]=a[i][j];
}
}
//invertion
i=rinv(a,K);
if (i!=0)
{
printf("MAT A IS:\n");
for (i=0; i<K; i++)
{
for (j=0; j<K; j++)
printf("%3.0f ",b[i][j]);
printf("\n");
}
printf("\n");
printf("MAT A- IS:\n");
for (i=0; i<K; i++)
{
printf("{");
for (j=0; j<K; j++)
{
printf("%3.0f\t ",a[i][j]);
if(j<9) printf(",");
}
printf("},\n");
}
printf("\n");
// printf("MAT AA- IS:\n");
// trmul(b,a,K,K,K,c);
// for (i=0; i<K; i++)
// {
// for (j=0; j<K; j++)
// printf("%3.0f ",c[i][j]);
// printf("\n");
// }
}
}
ThreeBodySM::ValueType ThreeBodySM::evaluateLog(ParticleSet& P, ParticleSet::ParticleGradient_t& G,
ParticleSet::ParticleLaplacian_t& L) {
LogValue=0.0;
RealType dudr, d2udr2;
int nc(CenterRef.getTotalNum()), nptcl(P.getTotalNum());
//first fill the matrix AA(i,j) where j is a composite index
for(int I=0; I<nc; I++) {
BasisType& a(*ieBasis[CenterRef.GroupID[I]]);
int offset(0);
for(int nn=dist_ie->M[I]; nn<dist_ie->M[I+1]; nn++) {
RealType sep(dist_ie->r(nn));
RealType rinv(dist_ie->rinv(nn));
int i(dist_ie->J[nn]);
int offset(ieBasisOffset[I]);
for(int k=0; k<a.size(); k++,offset++) {
AA(i,offset)=a[k]->evaluate(sep,dudr,d2udr2);
dudr *= rinv;
dAA(i,offset)=dudr*dist_ie->dr(nn);
d2AA(i,offset)=d2udr2+2.0*dudr;
}
}
}
for(int i=0; i<nptcl; i++) {
for(int nn=dist_ee->M[i]; nn<dist_ee->M[i]; nn++) {
int j(dist_ee->J[nn]);
RealType sep(dist_ee->r(nn));
RealType rinv(dist_ee->rinv(nn));
for(int m=0; m<eeBasis.size(); m++) {
RealType psum=0,lapmi=0,lapmj=0;
PosType grmi,grmj;
for(int I=0; I<nc; I++) {
const Matrix<RealType>& cblock(*C(m,CenterRef.GroupID[I]));
int offsetI(ieBasisOffSet[I]);
for(int k=0; k< ieBasisSize[I],kb=offsetI; k++,kb++) {
RealType vall=0,valk=AA(i,kb);
for(int l=0; l<ieBasisSize[I],lb=offsetI; l++,lb++) {
vall += cblock(k,l)*AA(j,lb);
grmj += valk*cblock(k,l)*dAA(j,lb);
lapmj += valk*cblock(k,l)*d2AA(j,lb);
}//l
psum += valk*vall;
grmi += dAA(i,kb)*vall;
lampi += d2AA(i,kb)*vall;
}//k
}//I
RealType bm =eeBasis[m]->evaluate(sep,dudr,d2udr2);
dudr *= rinv;
PosType dbm=dudr*dist_ee->dr(nn);
RealType d2bm=d2udr2+2.0*dudr;
LogValue += bm*psum;
G[i] += bm*grmi-dbm*psum;
G[j] += bm*grmj+dbm*psum;
L[i] += b2bm*psum+bm*lapi;
L[j] += b2bm*psum+bm*lapj;
}
}
}
return LogValue;
}
