Foam::tmp<Foam::volVectorField>
Foam::wallLubricationModels::TomiyamaWallLubrication::Fi() const
{
volVectorField Ur(pair_.Ur());
const volVectorField& n(nWall());
const volScalarField& y(yWall());
volScalarField Eo(pair_.Eo());
return
(
pos(Eo - 1.0)*neg(Eo - 5.0)*exp(-0.933*Eo + 0.179)
+ pos(Eo - 5.0)*neg(Eo - 33.0)*(0.00599*Eo - 0.0187)
+ pos(Eo - 33.0)*0.179
)
*0.5
*pair_.dispersed().d()
*(
1/sqr(y)
- 1/sqr(D_ - y)
)
*pair_.continuous().rho()
*magSqr(Ur - (Ur & n)*n)
*n;
}
Foam::tmp<Foam::volScalarField> Foam::phasePair::EoH1() const
{
return
EoH
(
dispersed().d()
*cbrt(1 + 0.163*pow(Eo(), 0.757))
);
}
Foam::tmp<Foam::volScalarField>
Foam::dragModels::TomiyamaKataokaZunSakaguchi::CdRe() const
{
volScalarField Re(pair_.Re());
volScalarField Eo(max(pair_.Eo(), residualEo_));
return
max
(
24*(1 + 0.15*pow(Re, 0.687))/max(Re, residualRe_),
8*Eo/(3*(Eo + 4.0))
)
*max(pair_.Re(), residualRe_);
}
Foam::tmp<Foam::volScalarField>
Foam::dragModels::TomiyamaAnalytic::CdRe() const
{
volScalarField Eo(max(pair_.Eo(), residualEo_));
volScalarField E(max(pair_.E(), residualE_));
volScalarField OmEsq(max(scalar(1) - sqr(E), sqr(residualE_)));
volScalarField rtOmEsq(sqrt(OmEsq));
volScalarField F(max(asin(rtOmEsq) - E*rtOmEsq, residualE_)/OmEsq);
return
(8.0/3.0)
*Eo
/(
Eo*pow(E, 2.0/3.0)/OmEsq
+ 16*pow(E, 4.0/3.0)
)
/sqr(F)
*max(pair_.Re(), residualRe_);
}
Foam::tmp<Foam::volScalarField>
Foam::microDragClosures::IshiiZuber::CdRe() const
{
volScalarField Re(pair_.Re());
volScalarField Eo(pair_.Eo());
volScalarField mud(pair_.dispersed().mu());
volScalarField muc(pair_.continuous().mu());
volScalarField muStar((mud + 0.4*muc)/(mud + muc));
volScalarField muMix
(
muc
*pow(max(1 - pair_.dispersed(), scalar(1e-3)), -2.5*muStar)
);
volScalarField ReM(Re*muc/muMix);
volScalarField CdRe
(
pos(1000 - ReM)*24.0*(scalar(1) + 0.15*pow(ReM, 0.687))
+ neg(1000 - ReM)*0.44*ReM
);
volScalarField F((muc/muMix)*sqrt(1 - pair_.dispersed()));
F.max(1e-3);
volScalarField Ealpha((1 + 17.67*pow(F, 0.8571428))/(18.67*F));
volScalarField CdReEllipse(Ealpha*0.6666*sqrt(Eo)*Re);
return
pos(CdReEllipse - CdRe)
*min(CdReEllipse, Re*sqr(1 - pair_.dispersed())*2.66667)
+ neg(CdReEllipse - CdRe)*CdRe;
}
int main (int argc, char **argv)
{
#if defined(_DIST_)
CnC::dist_cnc_init< HeatEquation_bl_context > AAA;
#endif
// CnC::debug::set_num_threads(1);
tbb::tick_count t0 = tbb::tick_count::now();
if( argc < 3 ) {
std::cerr << "expecting 2 arguments: <file> <blocksize>\n";
exit( 1 );
}
global_data d;
int& block_size = d.block_size;
int& Nx = d.Nx;
int& Nt = d.Nt;
int& N_bl = d.N_bl;
double& Xa = d.Xa;
double& Xb = d.Xb;
double& T0 = d.T0;
double& T1 = d.T1;
double& k = d.k;
double& hx = d.hx;
double& ht = d.ht;
block_size = atoi(argv[2]);
if(block_size < 1) {
std::cerr<<"Bad block size\n";
return 0;
}
{
std::ifstream from(argv[1]);
if( ! from ) {
std::cerr << "couldn't open " << argv[1] << std::endl;
exit( 2 );
}
from >> d.Xa >> d.Xb >> d.Nx >> d.T0 >> d.T1 >> d.Nt >> d.k;
from.close();
}
if( block_size > Nx+1 ) {
block_size = Nx+1;
} else {
Nx = ((Nx+1+block_size-1)/block_size)*block_size-1;
}
HeatEquation_bl_context c;
hx = ( Xb - Xa ) / Nx;
ht = ( T1 - T0 ) / Nt;
// for ( int i = 0; i < Nx + 1; i++ ) { c.X.put(i,Xa+i*hx); }
// for ( int i = 0; i < Nt + 1; i++ ) { c.T.put(i,T0+i*ht); }
N_bl = (Nx+1) / block_size;
c.gd.put(0,d);
for ( int i = 0; i < N_bl; i++ ) {
my_array<double> z(block_size);
for(int j = 0; j < block_size; j++ ){
double x = calc_x(block_size*i+j,Xa,Xb,Nx);
z.data[j] = Analitical( x, T0 );
}
c.H.put(Pair(0,i),z);
}
Pair p;
p.It = 1;
for ( int j = 0; j < N_bl; j++ ) {
p.Jx = j;
c.Tag.put( p );
}
// Wait for all steps to finish
c.wait();
tbb::tick_count t1 = tbb::tick_count::now();
std::cout<<"Time taken: "<< (t1-t0).seconds()<<" \n";
if (argc >= 4){
for (int i = 0; i <= Nt; i++)
{
for (int j = 0; j < N_bl; j++){
my_array<double> z;
c.H.get(Pair(i,j),z);
for (int k = j*block_size; k < j*block_size+block_size && k <= Nx; k++){
printf("%.6lf ",double(z.data[k-j*block_size]));
}
}
puts("");
}
}
Eo(N_bl);
Eo(Nt);
return 0;
}
double PZStability::eval(const arma::vec & x, int mode) {
double focktol=ROUGHTOL;
// Rotation cutoff
double rotcut=10*DBL_EPSILON;
if(restr) {
rscf_t tmp(rsol);
// List of occupieds to check
std::vector<size_t> chkorb;
if(mode==-1 || mode == 0) {
for(size_t o=0;o<oa;o++)
chkorb.push_back(o);
}
// Get rotation matrix
arma::cx_mat Rov;
if(cancheck) {
// ov rotation matrix
Rov=ov_rotation(x,false);
// Get list of changed occupied orbitals
if(mode==1)
chkorb=check_ov(Rov.submat(0,oa,oa-1,Rov.n_cols-1),rotcut);
}
// Do we need to do the reference part?
if(chkorb.size() || mode==-1 || mode==0) {
if(cancheck) {
// Rotate orbitals
tmp.cC=tmp.cC*Rov;
// Update density matrix
tmp.P=2.0*arma::real(tmp.cC.cols(0,oa-1)*arma::trans(tmp.cC.cols(0,oa-1)));
}
// Dummy occupation vector
std::vector<double> occa(oa,2.0);
// Build global Fock operator
solverp->Fock_RDFT(tmp,occa,method,grid,nlgrid,focktol);
// Update reference energy
if(mode==-1)
ref_E0=tmp.en.E;
} else if(mode==1) {
// No, we don't. Set energy
tmp.en.E=ref_E0;
} else {
ERROR_INFO();
throw std::runtime_error("Shouldn't be here!\n");
}
// Get oo rotation
arma::cx_mat Roo;
if(oocheck) {
Roo=oo_rotation(x,false);
if(mode==1)
check_oo(chkorb,Roo,rotcut);
} else
Roo.eye(oa,oa);
// Orbital SI energies
arma::vec Eo(ref_Eo);
// Do we need to do anything for the oo part?
if(chkorb.size() || mode == 0 || mode == -1) {
// Collect list of changed occupied orbitals
arma::uvec orblist(arma::sort(arma::conv_to<arma::uvec>::from(chkorb)));
// Transformed oo block
arma::cx_mat Ct=tmp.cC.cols(0,oa-1)*Roo;
// Dummy matrix
arma::cx_mat Rdum=arma::eye(orblist.n_elem,orblist.n_elem)*COMPLEX1;
// Build the SI part
std::vector<arma::cx_mat> Forb;
arma::vec Eorb;
solverp->PZSIC_Fock(Forb,Eorb,Ct.cols(orblist),Rdum,method,grid,nlgrid,false);
if(mode==1) {
for(size_t i=0;i<orblist.n_elem;i++)
Eo(orblist(i))=Eorb(i);
} else {
Eo=Eorb;
if(mode==-1)
// Update reference
ref_Eo=Eorb;
}
}
// Account for spin
return tmp.en.E - 2.0*arma::sum(Eo);
} else {
uscf_t tmp(usol);
// List of occupieds to check
std::vector<size_t> chkorba, chkorbb;
if(mode==-1 || mode==0) {
for(size_t o=0;o<oa;o++)
chkorba.push_back(o);
for(size_t o=0;o<ob;o++)
chkorbb.push_back(o);
}
// Get rotation matrix
arma::cx_mat Rova, Rovb;
if(cancheck) {
// ov rotation matrix
Rova=ov_rotation(x,false);
Rovb=ov_rotation(x,true);
// Get list of changed occupied orbitals
if(mode==1) {
chkorba=check_ov(Rova.submat(0,oa,oa-1,oa+va-1),rotcut);
chkorbb=check_ov(Rovb.submat(0,ob,ob-1,ob+vb-1),rotcut);
}
}
// Do we need to do the reference part?
if(chkorba.size() || chkorbb.size() || mode==-1 || mode==0) {
if(cancheck) {
// Rotate orbitals
tmp.cCa=tmp.cCa*Rova;
tmp.cCb=tmp.cCb*Rovb;
// Update density matrix
tmp.Pa=arma::real(tmp.cCa.cols(0,oa-1)*arma::trans(tmp.cCa.cols(0,oa-1)));
tmp.Pb=arma::real(tmp.cCb.cols(0,ob-1)*arma::trans(tmp.cCb.cols(0,ob-1)));
tmp.P=tmp.Pa+tmp.Pb;
}
// Dummy occupation vector
std::vector<double> occa(oa,1.0);
std::vector<double> occb(ob,1.0);
// Build global Fock operator
solverp->Fock_UDFT(tmp,occa,occb,method,grid,nlgrid,focktol);
// Update reference energy
if(mode==-1)
ref_E0=tmp.en.E;
} else if(mode==1) {
// No, we don't. Set energy
tmp.en.E=ref_E0;
} else {
ERROR_INFO();
throw std::runtime_error("Shouldn't be here!\n");
}
// Get oo rotation
arma::cx_mat Rooa, Roob;
if(oocheck) {
Rooa=oo_rotation(x,false);
Roob=oo_rotation(x,true);
if(mode==1) {
check_oo(chkorba,Rooa,rotcut);
check_oo(chkorbb,Roob,rotcut);
}
} else {
Rooa.eye(oa,oa);
Roob.eye(ob,ob);
}
// Orbital SI energies
arma::vec Eoa(ref_Eoa), Eob(ref_Eob);
// Do we need to do anything for the oo part?
if(chkorba.size() || mode == 0 || mode == -1) {
// Collect list of changed occupied orbitals
arma::uvec orblist(arma::sort(arma::conv_to<arma::uvec>::from(chkorba)));
// Transformed oo block
arma::cx_mat Ct=tmp.cCa.cols(0,oa-1)*Rooa;
// Dummy matrix
arma::cx_mat Rdum=arma::eye(orblist.n_elem,orblist.n_elem)*COMPLEX1;
// Build the SI part
std::vector<arma::cx_mat> Forb;
arma::vec Eorb;
solverp->PZSIC_Fock(Forb,Eorb,Ct.cols(orblist),Rdum,method,grid,nlgrid,false);
// Collect energies
if(mode==1) {
for(size_t i=0;i<orblist.n_elem;i++)
Eoa(orblist(i))=Eorb(i);
} else {
Eoa=Eorb;
if(mode==-1)
// Update reference
ref_Eoa=Eorb;
}
}
if(chkorbb.size() || mode == 0 || mode == -1) {
// Collect list of changed occupied orbitals
arma::uvec orblist(arma::sort(arma::conv_to<arma::uvec>::from(chkorbb)));
// Transformed oo block
arma::cx_mat Ct=tmp.cCb.cols(0,ob-1)*Roob;
// Dummy matrix
arma::cx_mat Rdum=arma::eye(orblist.n_elem,orblist.n_elem)*COMPLEX1;
// Build the SI part
std::vector<arma::cx_mat> Forb;
arma::vec Eorb;
solverp->PZSIC_Fock(Forb,Eorb,Ct.cols(orblist),Rdum,method,grid,nlgrid,false);
// Collect energies
if(mode==1) {
for(size_t i=0;i<orblist.n_elem;i++)
Eob(orblist(i))=Eorb(i);
} else {
Eob=Eorb;
if(mode==-1)
// Update reference
ref_Eob=Eorb;
}
}
// Result is
return tmp.en.E-arma::sum(Eoa)-arma::sum(Eob);
}
}
