public HessInfo GetSubHessInfo(IList <int> idxSele)
{
Dictionary <int, int> whole2sele = idxSele.HToDictionaryAsValueIndex();
Vector submass = (mass == null) ? null : mass.ToArray().HSelectByIndex(idxSele);
object[] subatoms = (atoms == null) ? null : atoms.HSelectByIndex(idxSele);
Vector[] subcoords = (coords == null) ? null : coords.HSelectByIndex(idxSele);
int subsize = idxSele.Count;
HessMatrix subhess = hess.Zeros(subsize * 3, subsize * 3);
foreach (var bc_br_bval in hess.EnumBlocks())
{
int bc = bc_br_bval.Item1; if (whole2sele.ContainsKey(bc) == false)
{
continue;
}
int nbc = whole2sele[bc];
int br = bc_br_bval.Item2; if (whole2sele.ContainsKey(br) == false)
{
continue;
}
int nbr = whole2sele[br];
var bval = bc_br_bval.Item3;
subhess.SetBlock(nbc, nbr, bval.CloneT());
}
return(new HessInfo
{
mass = submass,
atoms = subatoms,
coords = subcoords,
hess = subhess,
numZeroEigval = null,
});
}
static void UpdateMassWeightedHess(HessMatrix hess, Vector mass)
{
if (hess.ColSize < 15000)
{
if (HDebug.Selftest())
{
Matrix tmat0 = hess.ToArray();
UpdateMassWeightedHess(tmat0, mass);
HessMatrix tmat1 = hess.CloneHess();
UpdateMassWeightedHess(tmat1, mass);
double absmax = (tmat0 - tmat1).HAbsMax();
HDebug.Exception(absmax < 0.00000001);
}
}
HDebug.Exception(mass.Size % 3 == 0);
double[] mass03sqrt = new double[mass.Size / 3];
for (int i = 0; i < mass03sqrt.Length; i++)
{
HDebug.Exception(mass[i * 3 + 0] == mass[i * 3 + 1]);
HDebug.Exception(mass[i * 3 + 0] == mass[i * 3 + 2]);
mass03sqrt[i] = mass[i * 3 + 0];
}
mass03sqrt = mass03sqrt.HSqrt();
foreach (var bc_br_bval in hess.EnumBlocks().ToArray())
{
int bc = bc_br_bval.Item1;
int br = bc_br_bval.Item2;
var bval = bc_br_bval.Item3;
bval = bval / (mass03sqrt[bc] * mass03sqrt[br]);
hess.SetBlock(bc, br, bval);
}
}
public HessMatrix ReshapeByAtomImpl0(IList <int> idxatms, bool ignNegIdx)
{
HDebug.Assert(idxatms.Count == idxatms.HUnion().Length); // check no-duplication of indexes
HessMatrix reshape = Zeros(idxatms.Count * 3, idxatms.Count * 3);
for (int nbc = 0; nbc < idxatms.Count; nbc++)
{
for (int nbr = 0; nbr < idxatms.Count; nbr++)
{
int bc = idxatms[nbc]; if (ignNegIdx && bc < 0)
{
continue;
}
int br = idxatms[nbr]; if (ignNegIdx && br < 0)
{
continue;
}
if (HasBlock(bc, br) == false)
{
if (HDebug.IsDebuggerAttached)
{
if (GetBlock(bc, br) != null)
{
HDebug.AssertTolerance(0, GetBlock(bc, br).ToArray());
}
}
continue;
}
MatrixByArr blkrc = GetBlock(bc, br);
reshape.SetBlock(nbc, nbr, blkrc.CloneT());
}
}
return(reshape);
}
public virtual HessMatrix Tr()
{
HessMatrix tr = Zeros(RowSize, ColSize);
foreach (var bc_br_bval in EnumBlocks())
{
int bc = bc_br_bval.Item1;
int br = bc_br_bval.Item2;
var bval = bc_br_bval.Item3;
tr.SetBlock(br, bc, bval.Tr());
}
return(tr);
}
public HessMatrix SubMatrixByAtomsImpl0(IList <int> idxColAtoms, IList <int> idxRowAtoms)
{
if (SubMatrixByAtomsImpl0_selftest2)
{
SubMatrixByAtomsImpl0_selftest2 = false;
Matrix thess1 = new double[, ] {
{ 0, 1, 2, 3, 4, 5 }
, { 1, 2, 3, 4, 5, 6 }
, { 2, 3, 4, 5, 6, 7 }
, { 3, 4, 5, 6, 7, 8 }
, { 4, 5, 6, 7, 8, 9 }
, { 5, 6, 7, 8, 9, 0 }
};
HessMatrix thess2 = HessMatrixDense.FromMatrix(thess1);
HessMatrix thess3 = thess2.SubMatrixByAtomsImpl0(new int[] { 0 }, new int[] { 1 });
Matrix thess4 = new double[, ] {
{ 3, 4, 5 }
, { 4, 5, 6 }
, { 5, 6, 7 }
};
HDebug.AssertToleranceMatrix(0, thess3 - thess4);
}
HessMatrix nhess = Zeros(idxColAtoms.Count * 3, idxRowAtoms.Count * 3);
for (int nbc = 0; nbc < idxColAtoms.Count; nbc++)
{
for (int nbr = 0; nbr < idxRowAtoms.Count; nbr++)
{
int bc = idxColAtoms[nbc]; if (bc < 0)
{
continue;
}
int br = idxRowAtoms[nbr]; if (br < 0)
{
continue;
}
if (HasBlock(bc, br) == false)
{
continue;
}
MatrixByArr block = GetBlock(bc, br).CloneT(); // hessian matrix for interaction between atom i and j
HDebug.Assert(block.IsZero() == false);
nhess.SetBlock(nbc, nbr, block);
}
}
return(nhess);
}
private static HessMatrix GetHessCoarseResiIterImpl_Matlab_IterLowerTri_Get_BInvDC
(HessMatrix A
, HessMatrix C
, HessMatrix D
, bool process_disp_console
, string[] options
, double?thld_BinvDC = null
, bool parallel = false
)
{
if (options == null)
{
options = new string[0];
}
HessMatrix B_invD_C;
Dictionary <int, int> Cbr_CCbr = new Dictionary <int, int>();
List <int> CCbr_Cbr = new List <int>();
foreach (ValueTuple <int, int, MatrixByArr> bc_br_bval in C.EnumBlocks())
{
int Cbr = bc_br_bval.Item2;
if (Cbr_CCbr.ContainsKey(Cbr) == false)
{
HDebug.Assert(Cbr_CCbr.Count == CCbr_Cbr.Count);
int CCbr = Cbr_CCbr.Count;
Cbr_CCbr.Add(Cbr, CCbr);
CCbr_Cbr.Add(Cbr);
HDebug.Assert(CCbr_Cbr[CCbr] == Cbr);
}
}
HessMatrix CC = C.Zeros(C.ColSize, Cbr_CCbr.Count * 3);
{
Action <ValueTuple <int, int, MatrixByArr> > func = delegate(ValueTuple <int, int, MatrixByArr> bc_br_bval)
{
int Cbc = bc_br_bval.Item1; int CCbc = Cbc;
int Cbr = bc_br_bval.Item2; int CCbr = Cbr_CCbr[Cbr];
var bval = bc_br_bval.Item3;
lock (CC)
CC.SetBlock(CCbc, CCbr, bval);
};
if (parallel)
{
Parallel.ForEach(C.EnumBlocks(), func);
}
else
{
foreach (var bc_br_bval in C.EnumBlocks())
{
func(bc_br_bval);
}
}
}
if (process_disp_console)
{
System.Console.Write("squeezeC({0,6}->{1,6} blk), ", C.RowBlockSize, CC.RowBlockSize);
}
{
/// If a diagonal element of D is null, that row and column should be empty.
/// This assume that the atom is removed. In this case, the removed diagonal block
/// is replace as the 3x3 identity matrix.
///
/// [B1 0] [ A 0 ]^-1 [C1 C2 C3] = [B1 0] [ A^-1 0 ] [C1 C2 C3]
/// [B2 0] [ 0 I ] [ 0 0 0] [B2 0] [ 0 I^-1 ] [ 0 0 0]
/// [B3 0] [B3 0]
/// = [B1.invA 0] [C1 C2 C3]
/// [B2.invA 0] [ 0 0 0]
/// [B3.invA 0]
/// = [B1.invA.C1 B1.invA.C2 B1.invA.C3]
/// [B2.invA.C1 B2.invA.C2 B2.invA.C3]
/// [B3.invA.C1 B3.invA.C2 B3.invA.C3]
///
{
//HDebug.Exception(D.ColBlockSize == D.RowBlockSize);
for (int bi = 0; bi < D.ColBlockSize; bi++)
{
if (D.HasBlock(bi, bi) == true)
{
continue;
}
//for(int bc=0; bc< D.ColBlockSize; bc++) HDebug.Exception( D.HasBlock(bc, bi) == false);
//for(int br=0; br< D.RowBlockSize; br++) HDebug.Exception( D.HasBlock(bi, br) == false);
//for(int br=0; br<CC.RowBlockSize; br++) HDebug.Exception(CC.HasBlock(bi, br) == false);
D.SetBlock(bi, bi, new double[3, 3] {
{ 1, 0, 0 }, { 0, 1, 0 }, { 0, 0, 1 }
});
}
}
HessMatrix BB_invDD_CC;
using (new Matlab.NamedLock(""))
{
Matlab.Execute("clear;"); if (process_disp_console)
{
System.Console.Write("matlab(");
}
Matlab.PutMatrix("C", CC); if (process_disp_console)
{
System.Console.Write("C"); //Matlab.PutSparseMatrix("C", CC.GetMatrixSparse(), 3, 3);
}
Matlab.PutMatrix("D", D); if (process_disp_console)
{
System.Console.Write("D");
}
// Matlab.Execute("BinvDC = (C' / D) * C;");
{
if (options.Contains("pinv(D)"))
{
Matlab.Execute("BinvDC = C' * pinv(D) * C;");
}
if (options.Contains("/D -> pinv(D)"))
{
string msg = Matlab.Execute("BinvDC = (C' / D) * C;", true);
if (msg != "")
{
Matlab.Execute("BinvDC = C' * pinv(D) * C;");
}
}
else if (options.Contains("/D"))
{
Matlab.Execute("BinvDC = (C' / D) * C;");
}
else
{
Matlab.Execute("BinvDC = (C' / D) * C;");
}
}
if (process_disp_console)
{
System.Console.Write("X");
}
//Matrix BBinvDDCC = Matlab.GetMatrix("BinvDC", true);
if (thld_BinvDC != null)
{
Matlab.Execute("BinvDC(find(BinvDC < " + thld_BinvDC.ToString() + ")) = 0;");
}
if (Matlab.GetValue("nnz(BinvDC)/numel(BinvDC)") > 0.5 || HDebug.True)
{
Func <int, int, HessMatrix> Zeros = delegate(int colsize, int rowsize)
{
return(HessMatrixDense.ZerosDense(colsize, rowsize));
};
BB_invDD_CC = Matlab.GetMatrix("BinvDC", Zeros, true);
if (process_disp_console)
{
System.Console.Write("Y), ");
}
}
else
{
Matlab.Execute("[i,j,s] = find(sparse(BinvDC));");
TVector <int> listi = Matlab.GetVectorLargeInt("i", true);
TVector <int> listj = Matlab.GetVectorLargeInt("j", true);
TVector <double> lists = Matlab.GetVectorLarge("s", true);
int colsize = Matlab.GetValueInt("size(BinvDC,1)");
int rowsize = Matlab.GetValueInt("size(BinvDC,2)");
Dictionary <ValueTuple <int, int>, MatrixByArr> lst_bc_br_bval = new Dictionary <ValueTuple <int, int>, MatrixByArr>();
for (long i = 0; i < listi.SizeLong; i++)
{
int c = listi[i] - 1; int bc = c / 3; int ic = c % 3;
int r = listj[i] - 1; int br = r / 3; int ir = r % 3;
double v = lists[i];
ValueTuple <int, int> bc_br = new ValueTuple <int, int>(bc, br);
if (lst_bc_br_bval.ContainsKey(bc_br) == false)
{
lst_bc_br_bval.Add(bc_br, new double[3, 3]);
}
lst_bc_br_bval[bc_br][ic, ir] = v;
}
// Matrix BBinvDDCC = Matrix.Zeros(colsize, rowsize);
// for(int i=0; i<listi.Length; i++)
// BBinvDDCC[listi[i]-1, listj[i]-1] = lists[i];
// //GC.Collect(0);
BB_invDD_CC = D.Zeros(colsize, rowsize);
foreach (var bc_br_bval in lst_bc_br_bval)
{
int bc = bc_br_bval.Key.Item1;
int br = bc_br_bval.Key.Item2;
var bval = bc_br_bval.Value;
BB_invDD_CC.SetBlock(bc, br, bval);
}
if (process_disp_console)
{
System.Console.Write("Z), ");
}
if (HDebug.IsDebuggerAttached)
{
for (int i = 0; i < listi.Size; i++)
{
int c = listi[i] - 1;
int r = listj[i] - 1;
double v = lists[i];
HDebug.Assert(BB_invDD_CC[c, r] == v);
}
}
}
Matlab.Execute("clear;");
}
//GC.Collect(0);
B_invD_C = A.Zeros(C.RowSize, C.RowSize);
{
// for(int bcc=0; bcc<CCbr_Cbr.Count; bcc++)
// {
// int bc = CCbr_Cbr[bcc];
// for(int brr=0; brr<CCbr_Cbr.Count; brr++)
// {
// int br = CCbr_Cbr[brr];
// HDebug.Assert(B_invD_C.HasBlock(bc, br) == false);
// if(BB_invDD_CC.HasBlock(bcc, brr) == false)
// continue;
// var bval = BB_invDD_CC.GetBlock(bcc, brr);
// B_invD_C.SetBlock(bc, br, bval);
// HDebug.Exception(A.HasBlock(bc, bc));
// HDebug.Exception(A.HasBlock(br, br));
// }
// }
Action <ValueTuple <int, int, MatrixByArr> > func = delegate(ValueTuple <int, int, MatrixByArr> bcc_brr_bval)
{
int bcc = bcc_brr_bval.Item1;
int brr = bcc_brr_bval.Item2;
var bval = bcc_brr_bval.Item3;
int bc = CCbr_Cbr[bcc];
int br = CCbr_Cbr[brr];
//lock(B_invD_C)
B_invD_C.SetBlockLock(bc, br, bval);
};
if (parallel)
{
Parallel.ForEach(BB_invDD_CC.EnumBlocks(), func);
}
else
{
foreach (var bcc_brr_bval in BB_invDD_CC.EnumBlocks())
{
func(bcc_brr_bval);
}
}
}
}
GC.Collect(0);
return(B_invD_C);
}
public static CGetHessCoarseResiIterImpl GetHessCoarseResiIterImpl_Matlab_IterLowerTri
(object[] atoms
, HessMatrix H
, List <int>[] lstNewIdxRemv
, double thres_zeroblk
, ILinAlg ila
, bool cloneH
, string[] options // { "pinv(D)" }
)
{
ila = null;
if (cloneH)
{
H = H.CloneHess();
}
bool process_disp_console = true;
if (options != null && options.Contains("print process"))
{
process_disp_console = true;
}
bool parallel = true;
/// keep only lower triangle of H (lower block triangles)
{
HashSet <Tuple <int, int, MatrixByArr> > lstUppTrig = new HashSet <Tuple <int, int, MatrixByArr> >();
foreach (ValueTuple <int, int, MatrixByArr> bc_br_bval in H.EnumBlocks())
{
int bc = bc_br_bval.Item1;
int br = bc_br_bval.Item2;
if (bc < br)
{
lstUppTrig.Add(bc_br_bval.ToTuple());
}
}
foreach (Tuple <int, int, MatrixByArr> bc_br_bval in lstUppTrig)
{
int bc = bc_br_bval.Item1;
int br = bc_br_bval.Item2;
HDebug.Assert(bc < br);
H.SetBlock(bc, br, null);
}
}
GC.Collect();
List <DateTime> process_time = new List <DateTime>();
//System.Console.WriteLine("begin coarse-graining");
List <HessCoarseResiIterInfo> iterinfos = new List <HessCoarseResiIterInfo>();
for (int iter = lstNewIdxRemv.Length - 1; iter >= 0; iter--)
{
process_time.Clear();
if (process_disp_console)
{
process_time.Add(DateTime.UtcNow);
System.Console.Write(" - {0:000} : ", iter);
}
//int[] ikeep = lstNewIdxRemv[iter].Item1;
int[] iremv = lstNewIdxRemv[iter].ToArray();
int iremv_min = iremv.Min();
int iremv_max = iremv.Max();
HDebug.Assert(H.ColBlockSize == H.RowBlockSize);
int blksize = H.ColBlockSize;
//HDebug.Assert(ikeep.Max() < blksize);
//HDebug.Assert(iremv.Max() < blksize);
//HDebug.Assert(iremv.Max()+1 == blksize);
//HDebug.Assert(iremv.Max() - iremv.Min() + 1 == iremv.Length);
int[] idxkeep = HEnum.HEnumFromTo(0, iremv_min - 1).ToArray();
int[] idxremv = HEnum.HEnumFromTo(iremv_min, iremv_max).ToArray();
//HDebug.Assert(idxkeep.HUnionWith(idxremv).Length == blksize);
HessCoarseResiIterInfo iterinfo = new HessCoarseResiIterInfo();
iterinfo.sizeHessBlkMat = idxremv.Max() + 1; // H.ColBlockSize;
iterinfo.numAtomsRemoved = idxremv.Length;
iterinfo.time0 = DateTime.UtcNow;
////////////////////////////////////////////////////////////////////////////////////////
// make C sparse
double C_density0;
double C_density1;
{
double thres_absmax = thres_zeroblk;
C_density0 = 0;
List <Tuple <int, int> > lstIdxToMakeZero = new List <Tuple <int, int> >();
foreach (var bc_br_bval in H.EnumBlocksInCols(idxremv))
{
int bc = bc_br_bval.Item1;
int br = bc_br_bval.Item2;
var bval = bc_br_bval.Item3;
if (br >= iremv_min)
{
// bc_br is in D, not in C
continue;
}
C_density0++;
double absmax_bval = bval.HAbsMax();
if (absmax_bval < thres_absmax)
{
lstIdxToMakeZero.Add(new Tuple <int, int>(bc, br));
}
}
C_density1 = C_density0 - lstIdxToMakeZero.Count;
foreach (var bc_br in lstIdxToMakeZero)
{
int bc = bc_br.Item1;
int br = bc_br.Item2;
HDebug.Assert(bc > br);
var Cval = H.GetBlock(bc, br);
var Dval = H.GetBlock(bc, bc);
var Aval = H.GetBlock(br, br);
var Bval = Cval.Tr();
H.SetBlock(bc, br, null); // nCval = Cval -Cval
H.SetBlock(bc, bc, Dval + Cval); // nDval = Dval - (-Cval) = Dval + Cval
// nBval = Bval -Bval
H.SetBlock(br, br, Aval + Bval); // nAval = Aval - (-Bval) = Aval + Bval
}
iterinfo.numSetZeroBlock = lstIdxToMakeZero.Count;
iterinfo.numNonZeroBlock = (int)C_density1;
C_density0 /= (idxkeep.Length * idxremv.Length);
C_density1 /= (idxkeep.Length * idxremv.Length);
}
////////////////////////////////////////////////////////////////////////////////////////
// get A, B, C, D
HessMatrix A = H; // HessMatrix A = H.SubMatrixByAtoms(false, idxkeep, idxkeep);
// HessMatrix B = H.SubMatrixByAtoms(false, idxkeep, idxremv);
HessMatrix C; // HessMatrix C = H.SubMatrixByAtoms(false, idxremv, idxkeep, parallel:parallel);
HessMatrix D; // HessMatrix D = H.SubMatrixByAtoms(false, idxremv, idxremv, parallel:parallel);
{
C = H.Zeros(idxremv.Length * 3, idxkeep.Length * 3);
D = H.Zeros(idxremv.Length * 3, idxremv.Length * 3);
//List<Tuple<int, int, MatrixByArr>> lst_bc_br_bval = H.EnumBlocksInCols(idxremv).ToList();
//foreach(var bc_br_bval in lst_bc_br_bval)
foreach (var bc_br_bval in H.EnumBlocksInCols(idxremv))
{
int bc = bc_br_bval.Item1;
int br = bc_br_bval.Item2;
var bval = bc_br_bval.Item3;
H.SetBlock(bc, br, null);
if (bc > iremv_max)
{
HDebug.Assert(false); continue;
}
if (br > iremv_max)
{
HDebug.Assert(false); continue;
}
if (br < iremv_min)
{
int nc = bc - iremv_min;
int nr = br;
HDebug.Assert(C.HasBlock(nc, nr) == false);
C.SetBlock(nc, nr, bval.CloneT());
}
else
{
int nc = bc - iremv_min;
int nr = br - iremv_min;
HDebug.Assert(D.HasBlock(nc, nr) == false);
D.SetBlock(nc, nr, bval);
if (nc != nr)
{
HDebug.Assert(D.HasBlock(nr, nc) == false);
D.SetBlock(nr, nc, bval.Tr());
}
}
}
HDebug.Assert(H.EnumBlocksInCols(idxremv).Count() == 0);
}
if (process_disp_console)
{
process_time.Add(DateTime.UtcNow);
int ptc = process_time.Count;
System.Console.Write("CD({0:00.00} min), ", (process_time[ptc - 1] - process_time[ptc - 2]).TotalMinutes);
}
////////////////////////////////////////////////////////////////////////////////////////
// Get B.inv(D).C
HessMatrix B_invD_C;
{
{
B_invD_C = GetHessCoarseResiIterImpl_Matlab_IterLowerTri_Get_BInvDC(A, C, D, process_disp_console
, options
, thld_BinvDC: thres_zeroblk / lstNewIdxRemv.Length
, parallel: parallel
);
}
if (process_disp_console)
{
process_time.Add(DateTime.UtcNow);
int ptc = process_time.Count;
System.Console.Write("B.invD.C({0:00.00} min), ", (process_time[ptc - 1] - process_time[ptc - 2]).TotalMinutes);
}
GC.Collect(0);
}
////////////////////////////////////////////////////////////////////////////////////////
// Get A - B.inv(D).C
/// iterinfo.numAddIgnrBlock = A.UpdateAdd(B_invD_C, -1, null, thres_zeroblk/lstNewIdxRemv.Length, parallel:parallel);
{
HessMatrix __this = A;
HessMatrix other = B_invD_C;
double _thres_NearZeroBlock = thres_zeroblk / lstNewIdxRemv.Length;
int[] _count = new int[1];
int[] _count_ignored = new int[1];
//foreach(var bc_br_bval in other.EnumBlocks())
Action <ValueTuple <int, int, MatrixByArr> > func = delegate(ValueTuple <int, int, MatrixByArr> bc_br_bval)
{
_count[0]++;
int bc = bc_br_bval.Item1;
int br = bc_br_bval.Item2;
MatrixByArr other_bmat = bc_br_bval.Item3;
if (bc < br)
{
return; // continue;
}
if (other_bmat.HAbsMax() <= _thres_NearZeroBlock)
{
/// other_bmat = other_bmat -other_bmat;
/// other_diag = other_diag - (-other_bmat) = other_diag + other_bmat;
/// this_diag = this_diat - B_invD_C
/// = this_diat - other_diag
/// = this_diat - (other_diag + other_bmat)
/// = this_diat - other_diag - other_bmat
/// = (this_diat - other_bmat) - other_diag
/// = (this_diat - other_bmat) - (processed later)
/// = (this_diat - other_bmat)
MatrixByArr this_diag = __this.GetBlock(bc, bc);
MatrixByArr new_diag = this_diag - other_bmat;
__this.SetBlockLock(bc, bc, new_diag);
other_bmat = null;
lock (_count_ignored)
_count_ignored[0]++;
}
if (other_bmat != null)
{
MatrixByArr this_bmat = __this.GetBlock(bc, br);
if (this_bmat == null)
{
this_bmat = new double[3, 3];
}
MatrixByArr new_bmat = this_bmat - other_bmat;
__this.SetBlockLock(bc, br, new_bmat);
}
};
if (parallel)
{
HParallel.ForEach(other.EnumBlocks(), func);
}
else
{
foreach (var bc_br_bval in other.EnumBlocks())
{
func(bc_br_bval);
}
}
iterinfo.numAddIgnrBlock = _count_ignored[0];
}
if (process_disp_console)
{
process_time.Add(DateTime.UtcNow);
int ptc = process_time.Count;
System.Console.Write("A-BinvDC({0:00.00} min), ", (process_time[ptc - 1] - process_time[ptc - 2]).TotalMinutes);
}
//HessMatrix nH = A - B_invD_C;
//nH = ((nH + nH.Tr())/2).ToHessMatrix();
////////////////////////////////////////////////////////////////////////////////////////
// Replace A -> H
H = A;
////////////////////////////////////////////////////////////////////////////////////////
// print iteration log
iterinfo.usedMemoryByte = GC.GetTotalMemory(false);
iterinfo.time1 = DateTime.UtcNow;
iterinfos.Add(iterinfo);
if (process_disp_console)
{
System.Console.Write("summary(makezero {0,5}, nonzero {1,5}, numIgnMul {2,7}, numRemvAtoms {3,3}, {4,5:0.00} min, {5} mb, {6}x{6}, nzeroBlk/Atom {7:0.00}), GC("
, iterinfo.numSetZeroBlock
, iterinfo.numNonZeroBlock
, iterinfo.numAddIgnrBlock
, iterinfo.numAtomsRemoved
, iterinfo.compTime.TotalMinutes
, iterinfo.usedMemoryByte / (1024 * 1024)
, (idxkeep.Length * 3)
, ((double)iterinfo.numNonZeroBlock / idxremv.Length)
);
}
GC.Collect();
if (process_disp_console)
{
System.Console.WriteLine(")");
}
}
int numca = H.ColBlockSize - lstNewIdxRemv.HListCount().Sum();
//System.Console.WriteLine("finish coarse-graining");
{
int[] idxkeep = HEnum.HEnumCount(numca).ToArray();
H = H.SubMatrixByAtoms(false, idxkeep, idxkeep, false);
}
{
H.MakeNearZeroBlockAsZero(thres_zeroblk);
}
GC.Collect();
//System.Console.WriteLine("finish resizing");
return(new CGetHessCoarseResiIterImpl
{
iterinfos = iterinfos,
H = H,
});
}
public static CGetHessCoarseResiIterImpl Do
(object[] atoms
, HessMatrix H
, List <int>[] lstNewIdxRemv
, double thres_zeroblk
, ILinAlg ila
, bool cloneH
, string[] options
)
{
//HDebug.ToDo();
ila = null;
cloneH = true;
if (cloneH)
{
H = H.CloneHess();
}
bool process_disp_console = true;
if (options != null && options.Contains("print process"))
{
process_disp_console = true;
}
bool parallel = false;
/// keep only lower triangle of H (lower block triangles)
{
HashSet <Tuple <int, int, MatrixByArr> > lstUppTrig = new HashSet <Tuple <int, int, MatrixByArr> >();
foreach (ValueTuple <int, int, MatrixByArr> bc_br_bval in H.EnumBlocks())
{
int bc = bc_br_bval.Item1;
int br = bc_br_bval.Item2;
if (bc < br)
{
lstUppTrig.Add(bc_br_bval.ToTuple());
}
}
foreach (Tuple <int, int, MatrixByArr> bc_br_bval in lstUppTrig)
{
int bc = bc_br_bval.Item1;
int br = bc_br_bval.Item2;
HDebug.Assert(bc < br);
H.SetBlock(bc, br, null);
}
}
GC.Collect();
DateTime[] process_time = new DateTime[6];
//System.Console.WriteLine("begin coarse-graining");
List <HessCoarseResiIterInfo> iterinfos = new List <HessCoarseResiIterInfo>();
for (int iter = lstNewIdxRemv.Length - 1; iter >= 0; iter--)
{
bool lprocess_disp_console = (process_disp_console && iter % 5 == 0);
lprocess_disp_console = true;
if (lprocess_disp_console)
{
process_time[0] = DateTime.UtcNow;
System.Console.Write(" - {0:000} : ", iter);
}
//int[] ikeep = lstNewIdxRemv[iter].Item1;
HessCoarseResiIterInfo iterinfo = new HessCoarseResiIterInfo();
iterinfo.sizeHessBlkMat = 1;
iterinfo.numAtomsRemoved = 1;
iterinfo.time0 = DateTime.UtcNow;
int _count_update = 0;
{
HDebug.Assert(lstNewIdxRemv[iter].Count == 1);
int iremv = lstNewIdxRemv[iter][0];
HessMatrix A = H;
MatrixByArr D = null;
double D_absmin = 0;
List <int> C_lstbr = new List <int>();
List <MatrixByArr> C_lstbval = new List <MatrixByArr>();
{
// get C and D
foreach (var(bc, br, bval) in H.EnumBlocksInCols(new int[] { iremv }))
{
HDebug.Assert(iremv == bc);
if (bc == br)
{
HDebug.Assert(D == null);
D = bval;
D_absmin = D.HAbsMin();
}
else
{
if (bval.HAbsMin() >= thres_zeroblk)
{
C_lstbr.Add(br);
C_lstbval.Add(bval);
}
}
}
// remove C and D
{
int bc = iremv;
H.SetBlock(bc, bc, null);
foreach (int br in C_lstbr)
{
H.SetBlock(bc, br, null);
}
}
}
if (lprocess_disp_console)
{
process_time[1] = process_time[2] = DateTime.UtcNow;
System.Console.Write("CD({0:00.00} min), ", (process_time[2] - process_time[0]).TotalMinutes);
}
double threshold = thres_zeroblk / lstNewIdxRemv.Length;
// DD ={ { d00,d01,d02},{ d10,d11,d12},{ d20,d21,d22} }; MatrixForm[DD]
// BB ={ { b00,b01,b02},{ b10,b11,b12},{ b20,b21,b22} }; MatrixForm[BB]
// CC ={ { c00,c01,c02},{ c10,c11,c12},{ c20,c21,c22} }; MatrixForm[CC]
// object[] dbginfo = null; // new object[] { iremv, atoms, H, D, C_lstbr, C_lstbval };
Action <ValueTuple <int, int, MatrixByArr, MatrixByArr> > Update_A_B_invD_C = delegate(ValueTuple <int, int, MatrixByArr, MatrixByArr> info)
{
int bc = info.Item1; // bc
int br = info.Item2; // br
MatrixByArr DC = info.Item3; // invDD_CC // XX ={ { x00,x01,x02},{ x10,x11,x12},{ x20,x21,x22} }; MatrixForm[CC]
MatrixByArr B = info.Item4; // BB // BB ={ { b00,b01,b02},{ b10,b11,b12},{ b20,b21,b22} }; MatrixForm[BB]
//var _iremv = (int)dbginfo[0];
//var _atoms = dbginfo[1] as Universe.Atom[] ;
//var _H = dbginfo[2] as HessMatrix ;
//var _D = dbginfo[3] as MatrixByArr ;
//var _C_lstbr = dbginfo[4] as List<int> ;
//var _C_lstbval = dbginfo[5] as List<MatrixByArr>;
//MatrixByArr BB_invDD_CC = BB * invDD_CC;
double _BDC00 = 0 - B[0, 0] * DC[0, 0] - B[0, 1] * DC[1, 0] - B[0, 2] * DC[2, 0]; // { { b00 x00 +b01 x10 + b02 x20
double _BDC01 = 0 - B[0, 0] * DC[0, 1] - B[0, 1] * DC[1, 1] - B[0, 2] * DC[2, 1]; // , b00 x01 +b01 x11 + b02 x21
double _BDC02 = 0 - B[0, 0] * DC[0, 2] - B[0, 1] * DC[1, 2] - B[0, 2] * DC[2, 2]; // , b00 x02 +b01 x12 + b02 x22
double _BDC10 = 0 - B[1, 0] * DC[0, 0] - B[1, 1] * DC[1, 0] - B[1, 2] * DC[2, 0]; // },{ b10 x00 +b11 x10 + b12 x20
double _BDC11 = 0 - B[1, 0] * DC[0, 1] - B[1, 1] * DC[1, 1] - B[1, 2] * DC[2, 1]; // , b10 x01 +b11 x11 + b12 x21
double _BDC12 = 0 - B[1, 0] * DC[0, 2] - B[1, 1] * DC[1, 2] - B[1, 2] * DC[2, 2]; // , b10 x02 +b11 x12 + b12 x22
double _BDC20 = 0 - B[2, 0] * DC[0, 0] - B[2, 1] * DC[1, 0] - B[2, 2] * DC[2, 0]; // },{ b20 x00 +b21 x10 + b22 x20
double _BDC21 = 0 - B[2, 0] * DC[0, 1] - B[2, 1] * DC[1, 1] - B[2, 2] * DC[2, 1]; // , b20 x01 +b21 x11 + b22 x21
double _BDC22 = 0 - B[2, 0] * DC[0, 2] - B[2, 1] * DC[1, 2] - B[2, 2] * DC[2, 2]; // , b20 x02 +b21 x12 + b22 x22 }}
if (A.HasBlockLock(bc, br))
{
MatrixByArr A_bc_br = A.GetBlockLock(bc, br);
A_bc_br[0, 0] += _BDC00; // A = A + (-B.invD.C)
A_bc_br[0, 1] += _BDC01; // A = A + (-B.invD.C)
A_bc_br[0, 2] += _BDC02; // A = A + (-B.invD.C)
A_bc_br[1, 0] += _BDC10; // A = A + (-B.invD.C)
A_bc_br[1, 1] += _BDC11; // A = A + (-B.invD.C)
A_bc_br[1, 2] += _BDC12; // A = A + (-B.invD.C)
A_bc_br[2, 0] += _BDC20; // A = A + (-B.invD.C)
A_bc_br[2, 1] += _BDC21; // A = A + (-B.invD.C)
A_bc_br[2, 2] += _BDC22; // A = A + (-B.invD.C)
// (small && small && small) == !(large || large || large)
bool toosmall = !(Math.Abs(A_bc_br[0, 0]) > threshold || Math.Abs(A_bc_br[0, 1]) > threshold || Math.Abs(A_bc_br[0, 2]) > threshold ||
Math.Abs(A_bc_br[1, 0]) > threshold || Math.Abs(A_bc_br[1, 1]) > threshold || Math.Abs(A_bc_br[1, 2]) > threshold ||
Math.Abs(A_bc_br[2, 0]) > threshold || Math.Abs(A_bc_br[2, 1]) > threshold || Math.Abs(A_bc_br[2, 2]) > threshold);
if (toosmall)
{
HDebug.Assert(bc != br);
A.SetBlockLock(bc, br, null);
}
}
else
{
// (small && small && small) == !(large || large || large)
bool toosmall = !(Math.Abs(_BDC00) > threshold || Math.Abs(_BDC01) > threshold || Math.Abs(_BDC02) > threshold ||
Math.Abs(_BDC10) > threshold || Math.Abs(_BDC11) > threshold || Math.Abs(_BDC12) > threshold ||
Math.Abs(_BDC20) > threshold || Math.Abs(_BDC21) > threshold || Math.Abs(_BDC22) > threshold);
if (!toosmall)
{
MatrixByArr A_bc_br = new double[3, 3]
{
{ _BDC00, _BDC01, _BDC02 } // A = 0 + (-B.invD.C)
, { _BDC10, _BDC11, _BDC12 } // A = 0 + (-B.invD.C)
, { _BDC20, _BDC21, _BDC22 } // A = 0 + (-B.invD.C)
};
A.SetBlockLock(bc, br, A_bc_br);
}
}
System.Threading.Interlocked.Increment(ref _count_update);
};
var lstCompInfo = EnumComput(D, C_lstbr, C_lstbval, threshold);
if (parallel)
{
Parallel.ForEach(lstCompInfo, Update_A_B_invD_C);
}
else
{
foreach (var info in lstCompInfo)
{
Update_A_B_invD_C(info);
}
}
//GC.Collect(0);
if (lprocess_disp_console)
{
process_time[4] = DateTime.UtcNow;
System.Console.Write("B.invD.C({0:00.00} min), ", (process_time[4] - process_time[3]).TotalMinutes);
}
H = A;
}
iterinfo.usedMemoryByte = GC.GetTotalMemory(false);
iterinfo.time1 = DateTime.UtcNow;
iterinfos.Add(iterinfo);
if (lprocess_disp_console)
{
System.Console.WriteLine("summary(makezero {0,5}, nonzero {1,5}, numIgnMul {2,7}, numRemvAtoms {3,3}, {4,5:0.00} sec, {5} mb, {6}x{6}, nzeroBlk/Atom {7:0.00}, cntUpdateBlk({8}))"
, iterinfo.numSetZeroBlock
, iterinfo.numNonZeroBlock
, iterinfo.numAddIgnrBlock
, iterinfo.numAtomsRemoved
, iterinfo.compSec
, iterinfo.usedMemoryByte / (1024 * 1024)
, (0 * 3)
, 0//((double)iterinfo.numNonZeroBlock / idxremv.Length)
, _count_update
);
}
}
int numca = H.ColBlockSize - lstNewIdxRemv.HListCount().Sum();
//System.Console.WriteLine("finish coarse-graining");
{
int[] idxkeep = HEnum.HEnumCount(numca).ToArray();
H = H.SubMatrixByAtoms(false, idxkeep, idxkeep, false);
}
{
H.MakeNearZeroBlockAsZero(thres_zeroblk);
}
GC.Collect(0);
//System.Console.WriteLine("finish resizing");
return(new CGetHessCoarseResiIterImpl
{
iterinfos = iterinfos,
H = H,
});
}
private static HessMatrix Get_BInvDC
(HessMatrix A
, HessMatrix C
, HessMatrix D
, bool process_disp_console
, string[] options
, bool parallel = false
)
{
HessMatrix B_invD_C;
Dictionary <int, int> Cbr_CCbr = new Dictionary <int, int>();
List <int> CCbr_Cbr = new List <int>();
foreach (ValueTuple <int, int, MatrixByArr> bc_br_bval in C.EnumBlocks())
{
int Cbr = bc_br_bval.Item2;
if (Cbr_CCbr.ContainsKey(Cbr) == false)
{
HDebug.Assert(Cbr_CCbr.Count == CCbr_Cbr.Count);
int CCbr = Cbr_CCbr.Count;
Cbr_CCbr.Add(Cbr, CCbr);
CCbr_Cbr.Add(Cbr);
HDebug.Assert(CCbr_Cbr[CCbr] == Cbr);
}
}
HessMatrix CC = HessMatrixSparse.ZerosSparse(C.ColSize, Cbr_CCbr.Count * 3);
{
Action <ValueTuple <int, int, MatrixByArr> > func = delegate(ValueTuple <int, int, MatrixByArr> bc_br_bval)
{
int Cbc = bc_br_bval.Item1; int CCbc = Cbc;
int Cbr = bc_br_bval.Item2; int CCbr = Cbr_CCbr[Cbr];
var bval = bc_br_bval.Item3;
lock (CC)
CC.SetBlock(CCbc, CCbr, bval);
};
if (parallel)
{
Parallel.ForEach(C.EnumBlocks(), func);
}
else
{
foreach (var bc_br_bval in C.EnumBlocks())
{
func(bc_br_bval);
}
}
}
if (process_disp_console)
{
System.Console.Write("squeezeC({0,6}->{1,6} blk), ", C.RowBlockSize, CC.RowBlockSize);
}
{
/// If a diagonal element of D is null, that row and column should be empty.
/// This assume that the atom is removed. In this case, the removed diagonal block
/// is replace as the 3x3 identity matrix.
///
/// [B1 0] [ A 0 ]^-1 [C1 C2 C3] = [B1 0] [ A^-1 0 ] [C1 C2 C3]
/// [B2 0] [ 0 I ] [ 0 0 0] [B2 0] [ 0 I^-1 ] [ 0 0 0]
/// [B3 0] [B3 0]
/// = [B1.invA 0] [C1 C2 C3]
/// [B2.invA 0] [ 0 0 0]
/// [B3.invA 0]
/// = [B1.invA.C1 B1.invA.C2 B1.invA.C3]
/// [B2.invA.C1 B2.invA.C2 B2.invA.C3]
/// [B3.invA.C1 B3.invA.C2 B3.invA.C3]
///
{
//HDebug.Exception(D.ColBlockSize == D.RowBlockSize);
for (int bi = 0; bi < D.ColBlockSize; bi++)
{
if (D.HasBlock(bi, bi) == true)
{
continue;
}
//for(int bc=0; bc< D.ColBlockSize; bc++) HDebug.Exception( D.HasBlock(bc, bi) == false);
//for(int br=0; br< D.RowBlockSize; br++) HDebug.Exception( D.HasBlock(bi, br) == false);
//for(int br=0; br<CC.RowBlockSize; br++) HDebug.Exception(CC.HasBlock(bi, br) == false);
D.SetBlock(bi, bi, new double[3, 3] {
{ 1, 0, 0 }, { 0, 1, 0 }, { 0, 0, 1 }
});
}
}
HessMatrixSparse BB_invDD_CC;
using (new Matlab.NamedLock(""))
{
Matlab.Execute("clear;"); if (process_disp_console)
{
System.Console.Write("matlab(");
}
Matlab.PutMatrix("C", CC); if (process_disp_console)
{
System.Console.Write("C"); //Matlab.PutSparseMatrix("C", CC.GetMatrixSparse(), 3, 3);
}
Matlab.PutMatrix("D", D); if (process_disp_console)
{
System.Console.Write("D");
}
{ // Matlab.Execute("BinvDC = (C' / D) * C;");
if (options != null && options.Contains("pinv(D)"))
{
string msg = Matlab.Execute("BinvDC = (C' / D) * C;", true);
if (msg != "")
{
Matlab.Execute("BinvDC = C' * pinv(D) * C;");
}
}
else
{
Matlab.Execute("BinvDC = (C' / D) * C;");
}
} if (process_disp_console)
{
System.Console.Write("X");
}
/// » whos
/// Name Size Bytes Class Attributes
/// // before compressing C matrix
/// C 1359x507 5512104 double // C 1359x1545 16797240 double
/// CC 1359x507 198464 double sparse // CC 1359x1545 206768 double sparse
/// D 1359x1359 14775048 double // D 1359x1359 14775048 double
/// DD 1359x1359 979280 double sparse // DD 1359x1359 979280 double sparse
/// ans 1x1 8 double
///
/// » tic; for i=1:30; A=(C' / D) * C; end; toc dense * dense * dense => 8.839463 seconds. (win)
/// Elapsed time is 8.839463 seconds.
/// » tic; for i=1:30; AA=(CC' / DD) * CC; end; toc sparse * sparse * sparse => 27.945534 seconds.
/// Elapsed time is 27.945534 seconds.
/// » tic; for i=1:30; AAA=(C' / DD) * C; end; toc sparse * dense * sparse => 29.136144 seconds.
/// Elapsed time is 29.136144 seconds.
/// »
/// » tic; for i=1:30; A=(C' / D) * C; end; toc dense * dense * dense => 8.469071 seconds. (win)
/// Elapsed time is 8.469071 seconds.
/// » tic; for i=1:30; AA=(CC' / DD) * CC; end; toc sparse * sparse * sparse => 28.309953 seconds.
/// Elapsed time is 28.309953 seconds.
/// » tic; for i=1:30; AAA=(C' / DD) * C; end; toc sparse * dense * sparse => 28.586375 seconds.
/// Elapsed time is 28.586375 seconds.
Matrix BBinvDDCC = Matlab.GetMatrix("BinvDC", true); if (process_disp_console)
{
System.Console.Write("Y");
}
//Matlab.Execute("[i,j,s] = find(sparse(BinvDC));");
//int[] listi = Matlab.GetVectorInt("i");
//int[] listj = Matlab.GetVectorInt("j");
//double[] lists = Matlab.GetVector("s");
//int colsize = Matlab.GetValueInt("size(BinvDC,1)");
//int rowsize = Matlab.GetValueInt("size(BinvDC,2)");
//Matrix BBinvDDCC = Matrix.Zeros(colsize, rowsize);
//for(int i=0; i<listi.Length; i++)
// BBinvDDCC[listi[i], listj[i]] = lists[i];
//GC.Collect(0);
BB_invDD_CC = HessMatrixSparse.FromMatrix(BBinvDDCC, parallel); if (process_disp_console)
{
System.Console.Write("Z), ");
}
Matlab.Execute("clear;");
}
//GC.Collect(0);
B_invD_C = HessMatrixSparse.ZerosSparse(C.RowSize, C.RowSize);
{
// for(int bcc=0; bcc<CCbr_Cbr.Count; bcc++)
// {
// int bc = CCbr_Cbr[bcc];
// for(int brr=0; brr<CCbr_Cbr.Count; brr++)
// {
// int br = CCbr_Cbr[brr];
// HDebug.Assert(B_invD_C.HasBlock(bc, br) == false);
// if(BB_invDD_CC.HasBlock(bcc, brr) == false)
// continue;
// var bval = BB_invDD_CC.GetBlock(bcc, brr);
// B_invD_C.SetBlock(bc, br, bval);
// HDebug.Exception(A.HasBlock(bc, bc));
// HDebug.Exception(A.HasBlock(br, br));
// }
// }
Action <ValueTuple <int, int, MatrixByArr> > func = delegate(ValueTuple <int, int, MatrixByArr> bcc_brr_bval)
{
int bcc = bcc_brr_bval.Item1;
int brr = bcc_brr_bval.Item2;
var bval = bcc_brr_bval.Item3;
int bc = CCbr_Cbr[bcc];
int br = CCbr_Cbr[brr];
lock (B_invD_C)
B_invD_C.SetBlock(bc, br, bval);
};
if (parallel)
{
Parallel.ForEach(BB_invDD_CC.EnumBlocks(), func);
}
else
{
foreach (var bcc_brr_bval in BB_invDD_CC.EnumBlocks())
{
func(bcc_brr_bval);
}
}
}
}
GC.Collect(0);
return(B_invD_C);
}
public static HessMatrix GetHessAnm(IList <Vector> coords, IEnumerable <Tuple <int, int, double> > enumKij)
{
if (GetHessAnm_selftest)
{
GetHessAnm_selftest = false;
Vector[] tcoords = new Vector[]
{
new Vector(0, 0, 0),
new Vector(1, 0, 0),
new Vector(0, 2, 0),
new Vector(0, 0, 3),
new Vector(4, 5, 0),
new Vector(0, 6, 7),
new Vector(8, 0, 9),
new Vector(-1, -1, -1),
};
Matrix tKij = Matrix.Ones(8, 8);
for (int i = 0; i < 8; i++)
{
tKij[i, i] = 0;
}
HessMatrix hess0 = GetHessAnm_debug(tcoords, tKij);
HessMatrix hess1 = GetHessAnm(tcoords, tKij.HEnumNonZeros());
HDebug.Assert((hess0 - hess1).HAbsMax() == 0);
}
//Debug.Assert(AnmHessianSelfTest());
int n = coords.Count;
HessMatrix hess = null;
if (n < 100)
{
hess = HessMatrixDense.ZerosDense(n * 3, n * 3);
}
else
{
hess = HessMatrixSparse.ZerosSparse(n * 3, n * 3);
}
int numset = 0;
foreach (var kij in enumKij)
{
int i = kij.Item1;
int j = kij.Item2;
double k_ij = kij.Item3;
{
if (i == j)
{
HDebug.Assert(k_ij == 0);
continue;
}
if (coords[j] == null)
{
continue;
}
Vector vec_ij = coords[j] - coords[i];
Vector unit_ij = vec_ij.UnitVector();
HDebug.Assert(double.IsNaN(k_ij) == false);
if (k_ij == 0)
{
continue;
}
MatrixByArr hessij = new double[3, 3];
hessij[0, 0] = -k_ij * unit_ij[0] * unit_ij[0];
hessij[0, 1] = -k_ij * unit_ij[0] * unit_ij[1];
hessij[0, 2] = -k_ij * unit_ij[0] * unit_ij[2];
hessij[1, 0] = -k_ij * unit_ij[1] * unit_ij[0];
hessij[1, 1] = -k_ij * unit_ij[1] * unit_ij[1];
hessij[1, 2] = -k_ij * unit_ij[1] * unit_ij[2];
hessij[2, 0] = -k_ij * unit_ij[2] * unit_ij[0];
hessij[2, 1] = -k_ij * unit_ij[2] * unit_ij[1];
hessij[2, 2] = -k_ij * unit_ij[2] * unit_ij[2];
hess.SetBlock(i, j, hessij);
MatrixByArr hessii = hess.GetBlock(i, i) - hessij;
hess.SetBlock(i, i, hessii);
numset++;
}
}
return(hess);
}
public static CGetHessCoarseResiIterImpl GetHessCoarseResiIterImpl_Matlab_experimental
(object[] atoms
, HessMatrix H
, List <int>[] lstNewIdxRemv
, double thres_zeroblk
, ILinAlg ila
, bool cloneH
, string[] options
)
{
ila = null;
if (cloneH)
{
H = H.CloneHess();
}
bool process_disp_console = true;
if (options != null && options.Contains("print process"))
{
process_disp_console = true;
}
bool parallel = true;
GC.Collect(0);
DateTime[] process_time = new DateTime[6];
//System.Console.WriteLine("begin coarse-graining");
List <HessCoarseResiIterInfo> iterinfos = new List <HessCoarseResiIterInfo>();
for (int iter = lstNewIdxRemv.Length - 1; iter >= 0; iter--)
{
if (process_disp_console)
{
process_time[0] = DateTime.UtcNow;
System.Console.Write(" - {0:000} : ", iter);
}
//int[] ikeep = lstNewIdxRemv[iter].Item1;
int[] iremv = lstNewIdxRemv[iter].ToArray();
HDebug.Assert(H.ColBlockSize == H.RowBlockSize);
int blksize = H.ColBlockSize;
//HDebug.Assert(ikeep.Max() < blksize);
//HDebug.Assert(iremv.Max() < blksize);
//HDebug.Assert(iremv.Max()+1 == blksize);
//HDebug.Assert(iremv.Max() - iremv.Min() + 1 == iremv.Length);
int[] idxkeep = HEnum.HEnumFromTo(0, iremv.Min() - 1).ToArray();
int[] idxremv = HEnum.HEnumFromTo(iremv.Min(), iremv.Max()).ToArray();
//HDebug.Assert(idxkeep.HUnionWith(idxremv).Length == blksize);
HessCoarseResiIterInfo iterinfo = new HessCoarseResiIterInfo();
iterinfo.sizeHessBlkMat = idxremv.Max() + 1; // H.ColBlockSize;
iterinfo.numAtomsRemoved = idxremv.Length;
iterinfo.time0 = DateTime.UtcNow;
double C_density0 = double.NaN;
double C_density1 = double.NaN;
{
//HessMatrix A = H.SubMatrixByAtoms(false, idxkeep, idxkeep);
HessMatrix A = H;
//HessMatrix B = H.SubMatrixByAtoms(false, idxkeep, idxremv);
HessMatrix C, D;
/// HessMatrix C = H.SubMatrixByAtoms(false, idxremv, idxkeep, parallel:parallel);
/// HessMatrix D = H.SubMatrixByAtoms(false, idxremv, idxremv, parallel:parallel);
{
C = H.Zeros(idxremv.Length * 3, idxkeep.Length * 3);
D = H.Zeros(idxremv.Length * 3, idxremv.Length * 3);
int iremv_min = iremv.Min();
int iremv_max = iremv.Max();
foreach (var bc_br_bval in H.EnumBlocksInCols(idxremv))
{
int bc = bc_br_bval.Item1;
int br = bc_br_bval.Item2;
var bval = bc_br_bval.Item3;
if (bc > iremv_max)
{
continue;
}
if (br > iremv_max)
{
continue;
}
if (br < iremv_min)
{
int nc = bc - iremv_min;
int nr = br;
C.SetBlock(nc, nr, bval.CloneT());
}
else
{
int nc = bc - iremv_min;
int nr = br - iremv_min;
D.SetBlock(nc, nr, bval.CloneT());
}
}
}
if (process_disp_console)
{
process_time[1] = process_time[2] = DateTime.UtcNow;
System.Console.Write("CD({0:00.00} min), ", (process_time[2] - process_time[0]).TotalMinutes);
}
// make B,C sparse
//int B_cntzero = B.MakeNearZeroBlockAsZero(thres_zeroblk);
C_density0 = C.RatioUsedBlocks;
/// iterinfo.numSetZeroBlock = C.MakeNearZeroBlockAsZero(thres_zeroblk);
{
double thres_absmax = thres_zeroblk;
List <Tuple <int, int> > lstIdxToMakeZero = new List <Tuple <int, int> >();
foreach (var bc_br_bval in C.EnumBlocks())
{
int bc = bc_br_bval.Item1;
int br = bc_br_bval.Item2;
var bval = bc_br_bval.Item3;
double absmax_bval = bval.HAbsMax();
if (absmax_bval < thres_absmax)
{
lstIdxToMakeZero.Add(new Tuple <int, int>(bc, br));
}
}
foreach (var bc_br in lstIdxToMakeZero)
{
int cc = bc_br.Item1;
int cr = bc_br.Item2;
var Cval = C.GetBlock(cc, cr);
C.SetBlock(cc, cr, null);
var Dval = D.GetBlock(cc, cc); // nCval = Cval -Cval
D.SetBlock(cc, cc, Dval + Cval); // nDval = Dval - (-Cval) = Dval + Cval
int bc = cr;
int br = cc;
var Bval = Cval.Tr();
var Aval = A.GetBlock(bc, bc); // nBval = Bval -Bval
A.SetBlock(bc, bc, Aval + Bval); // nAval = Aval - (-Bval) = Aval + Bval
}
iterinfo.numSetZeroBlock = lstIdxToMakeZero.Count;
}
//int B_nzeros = B.NumUsedBlocks; double B_nzeros_ = Math.Sqrt(B_nzeros);
iterinfo.numNonZeroBlock = C.NumUsedBlocks;
C_density1 = C.RatioUsedBlocks;
HessMatrix B_invD_C = Get_BInvDC(A, C, D, process_disp_console
, options
, parallel: parallel
);
if (process_disp_console)
{
process_time[4] = DateTime.UtcNow;
System.Console.Write("B.invD.C({0:00.00} min), ", (process_time[4] - process_time[3]).TotalMinutes);
}
/// iterinfo.numAddIgnrBlock = A.UpdateAdd(B_invD_C, -1, null, thres_zeroblk/lstNewIdxRemv.Length, parallel:parallel);
{
HessMatrix _this = A;
HessMatrix other = B_invD_C;
double thres_NearZeroBlock = thres_zeroblk / lstNewIdxRemv.Length;
int count = 0;
int count_ignored = 0;
foreach (var bc_br_bval in other.EnumBlocks())
{
count++;
int bc = bc_br_bval.Item1;
int br = bc_br_bval.Item2;
MatrixByArr other_bmat = bc_br_bval.Item3;
if (other_bmat.HAbsMax() <= thres_NearZeroBlock)
{
// other_bmat = other_bmat -other_bmat;
// other_diag = other_diag - (-other_bmat) = other_diag + other_bmat;
// this_diag = this_diat - B_invD_C
// = this_diat - other_diag
// = this_diat - (other_diag + other_bmat)
// = this_diat - other_diag - other_bmat
// = (this_diat - other_bmat) - other_diag
// = (this_diat - other_bmat) - (processed later)
// = (this_diat - other_bmat)
MatrixByArr this_diag = _this.GetBlock(bc, bc);
MatrixByArr new_diag = this_diag - other_bmat;
_this.SetBlock(bc, bc, new_diag);
other_bmat = null;
count_ignored++;
}
if (other_bmat != null)
{
MatrixByArr this_bmat = _this.GetBlock(bc, br);
MatrixByArr new_bmat = this_bmat - other_bmat;
_this.SetBlock(bc, br, new_bmat);
}
}
iterinfo.numAddIgnrBlock = count_ignored;
}
//HessMatrix nH = A - B_invD_C;
//nH = ((nH + nH.Tr())/2).ToHessMatrix();
H = A;
}
iterinfo.usedMemoryByte = GC.GetTotalMemory(false);
iterinfo.time1 = DateTime.UtcNow;
iterinfos.Add(iterinfo);
if (process_disp_console)
{
System.Console.WriteLine("summary(makezero {0,5}, nonzero {1,5}, numIgnMul {2,7}, numRemvAtoms {3,3}, {4,5:0.00} sec, {5} mb, {6}x{6}, nzeroBlk/Atom {7:0.00})"
, iterinfo.numSetZeroBlock
, iterinfo.numNonZeroBlock
, iterinfo.numAddIgnrBlock
, iterinfo.numAtomsRemoved
, iterinfo.compSec
, iterinfo.usedMemoryByte / (1024 * 1024)
, (idxkeep.Length * 3)
, ((double)iterinfo.numNonZeroBlock / idxremv.Length)
);
}
GC.Collect(0);
}
int numca = H.ColBlockSize - lstNewIdxRemv.HListCount().Sum();
//System.Console.WriteLine("finish coarse-graining");
{
int[] idxkeep = HEnum.HEnumCount(numca).ToArray();
H = H.SubMatrixByAtoms(false, idxkeep, idxkeep, false);
}
{
H.MakeNearZeroBlockAsZero(thres_zeroblk);
}
GC.Collect(0);
//System.Console.WriteLine("finish resizing");
return(new CGetHessCoarseResiIterImpl
{
iterinfos = iterinfos,
H = H,
});
}
public static HessForcInfo GetCoarseHessForcSubSimple
(object[] atoms
, HessMatrix hess
, Vector[] forc
, List <int>[] lstNewIdxRemv
, double thres_zeroblk
, ILinAlg ila
, bool cloneH
, string[] options // { "pinv(D)" }
)
{
HessMatrix H = hess;
Vector F = forc.ToVector();
if (cloneH)
{
H = H.CloneHess();
}
bool process_disp_console = false;
bool parallel = true;
for (int iter = lstNewIdxRemv.Length - 1; iter >= 0; iter--)
{
//int[] ikeep = lstNewIdxRemv[iter].Item1;
int[] iremv = lstNewIdxRemv[iter].ToArray();
int iremv_min = iremv.Min();
int iremv_max = iremv.Max();
HDebug.Assert(H.ColBlockSize == H.RowBlockSize);
int blksize = H.ColBlockSize;
//HDebug.Assert(ikeep.Max() < blksize);
//HDebug.Assert(iremv.Max() < blksize);
//HDebug.Assert(iremv.Max()+1 == blksize);
//HDebug.Assert(iremv.Max() - iremv.Min() + 1 == iremv.Length);
int[] idxkeep = HEnum.HEnumFromTo(0, iremv_min - 1).ToArray();
int[] idxremv = HEnum.HEnumFromTo(iremv_min, iremv_max).ToArray();
//HDebug.Assert(idxkeep.HUnionWith(idxremv).Length == blksize);
IterInfo iterinfo = new IterInfo();
iterinfo.sizeHessBlkMat = idxremv.Max() + 1; // H.ColBlockSize;
iterinfo.numAtomsRemoved = idxremv.Length;
iterinfo.time0 = DateTime.UtcNow;
////////////////////////////////////////////////////////////////////////////////////////
// make C sparse
double C_density0;
double C_density1;
{
double thres_absmax = thres_zeroblk;
C_density0 = 0;
List <Tuple <int, int> > lstIdxToMakeZero = new List <Tuple <int, int> >();
foreach (var bc_br_bval in H.EnumBlocksInCols(idxremv))
{
int bc = bc_br_bval.Item1;
int br = bc_br_bval.Item2;
var bval = bc_br_bval.Item3;
if (br >= iremv_min)
{
// bc_br is in D, not in C
continue;
}
C_density0++;
double absmax_bval = bval.HAbsMax();
if (absmax_bval < thres_absmax)
{
lstIdxToMakeZero.Add(new Tuple <int, int>(bc, br));
}
}
C_density1 = C_density0 - lstIdxToMakeZero.Count;
foreach (var bc_br in lstIdxToMakeZero)
{
int bc = bc_br.Item1;
int br = bc_br.Item2;
HDebug.Assert(bc > br);
var Cval = H.GetBlock(bc, br);
var Dval = H.GetBlock(bc, bc);
var Aval = H.GetBlock(br, br);
var Bval = Cval.Tr();
H.SetBlock(bc, br, null); // nCval = Cval -Cval
H.SetBlock(bc, bc, Dval + Cval); // nDval = Dval - (-Cval) = Dval + Cval
// nBval = Bval -Bval
H.SetBlock(br, br, Aval + Bval); // nAval = Aval - (-Bval) = Aval + Bval
}
iterinfo.numSetZeroBlock = lstIdxToMakeZero.Count;
iterinfo.numNonZeroBlock = (int)C_density1;
C_density0 /= (idxkeep.Length * idxremv.Length);
C_density1 /= (idxkeep.Length * idxremv.Length);
}
////////////////////////////////////////////////////////////////////////////////////////
// get A, B, C, D
HessMatrix A = H.SubMatrixByAtoms(false, idxkeep, idxkeep);
HessMatrix B = H.SubMatrixByAtoms(false, idxkeep, idxremv);
HessMatrix C = H.SubMatrixByAtoms(false, idxremv, idxkeep);
HessMatrix D = H.SubMatrixByAtoms(false, idxremv, idxremv);
Vector nF;
Vector nG;
{
nF = new double[idxkeep.Length * 3];
nG = new double[idxremv.Length * 3];
for (int i = 0; i < idxkeep.Length * 3; i++)
{
nF[i] = F[i];
}
for (int i = 0; i < idxremv.Length * 3; i++)
{
nG[i] = F[i + nF.Size];
}
}
Matlab.PutMatrix("A", A, true);
Matlab.PutMatrix("B", B, true);
Matlab.PutMatrix("C", C, true);
Matlab.PutMatrix("D", D, true);
Matlab.PutVector("F", nF);
Matlab.PutVector("G", nG);
////////////////////////////////////////////////////////////////////////////////////////
// Get B.inv(D).C
//
// var BInvDC_BInvDG = Get_BInvDC_BInvDG_WithSqueeze(C, D, nG, process_disp_console
// , options
// , thld_BinvDC: thres_zeroblk/lstNewIdxRemv.Length
// , parallel: parallel
// );
// HessMatrix B_invD_C = BInvDC_BInvDG.Item1;
// Vector B_invD_G = BInvDC_BInvDG.Item2;
// GC.Collect(0);
Matlab.Execute("BinvD = B * inv(D);");
Matlab.Execute("clear B, D;");
Matlab.Execute("BinvDC = BinvD * C;");
Matlab.Execute("BinvDG = BinvD * G;");
////////////////////////////////////////////////////////////////////////////////////////
// Get A - B.inv(D).C
// F - B.inv(D).G
Matlab.Execute("HH = A - BinvDC;");
Matlab.Execute("FF = F - BinvDG;");
////////////////////////////////////////////////////////////////////////////////////////
// Replace A -> H
H = Matlab.GetMatrix("HH", H.Zeros, true);
F = Matlab.GetVector("FF");
Matlab.Execute("clear;");
{
ValueTuple <HessMatrix, Vector> BBInvDDCC_BBInvDDGG = Get_BInvDC_BInvDG_Simple
(C
, D
, nG
, process_disp_console: process_disp_console
, thld_BinvDC: thres_zeroblk / lstNewIdxRemv.Length
, parallel: parallel
);
HessMatrix HH = A - BBInvDDCC_BBInvDDGG.Item1;
Vector FF = nF - BBInvDDCC_BBInvDDGG.Item2;
double dbg_HH = (HH - H).HAbsMax();
double dbg_FF = (FF - F).ToArray().MaxAbs();
HDebug.Assert(Math.Abs(dbg_HH) < 0.00000001);
HDebug.Assert(Math.Abs(dbg_FF) < 0.00000001);
}
{
ValueTuple <HessMatrix, Vector> BBInvDDCC_BBInvDDGG = Get_BInvDC_BInvDG
(C
, D
, nG
, process_disp_console: process_disp_console
, options: new string[0]
, thld_BinvDC: thres_zeroblk / lstNewIdxRemv.Length
, parallel: parallel
);
HessMatrix HH = A - BBInvDDCC_BBInvDDGG.Item1;
Vector FF = nF - BBInvDDCC_BBInvDDGG.Item2;
double dbg_HH = (HH - H).HAbsMax();
double dbg_FF = (FF - F).ToArray().MaxAbs();
HDebug.Assert(Math.Abs(dbg_HH) < 0.00000001);
HDebug.Assert(Math.Abs(dbg_FF) < 0.00000001);
}
{
ValueTuple <HessMatrix, Vector> BBInvDDCC_BBInvDDGG = Get_BInvDC_BInvDG_WithSqueeze
(C
, D
, nG
, process_disp_console: process_disp_console
, options: new string[0]
, thld_BinvDC: thres_zeroblk / lstNewIdxRemv.Length
, parallel: parallel
);
HessMatrix HH = A - BBInvDDCC_BBInvDDGG.Item1;
Vector FF = nF - BBInvDDCC_BBInvDDGG.Item2;
double dbg_HH = (HH - H).HAbsMax();
double dbg_FF = (FF - F).ToArray().MaxAbs();
HDebug.Assert(Math.Abs(dbg_HH) < 0.00000001);
HDebug.Assert(Math.Abs(dbg_FF) < 0.00000001);
}
GC.Collect();
}
HDebug.Assert(H.ColSize == H.RowSize);
HDebug.Assert(H.ColSize == F.Size);
return(new HessForcInfo
{
hess = H,
forc = F.ToVectors(3),
});
}
static HessMatrix GetMulImpl(HessMatrix left, HessMatrix right, ILinAlg ila, bool warning)
{
if (HDebug.Selftest())
{
Matrix h1 = new double[, ] {
{ 0, 1, 2, 3, 4, 5 }
, { 1, 2, 3, 4, 5, 6 }
, { 2, 3, 4, 5, 6, 7 }
, { 3, 4, 5, 6, 7, 8 }
, { 4, 5, 6, 7, 8, 9 }
, { 5, 6, 7, 8, 9, 0 }
};
HessMatrix h2 = HessMatrixSparse.FromMatrix(h1);
Matrix h11 = Matrix.GetMul(h1, h1);
HessMatrix h22 = HessMatrix.GetMulImpl(h2, h2, null, false);
Matrix hdiff = h11 - h22;
HDebug.AssertToleranceMatrix(0, hdiff);
}
if ((left is HessMatrixDense) && (right is HessMatrixDense))
{
if (ila != null)
{
return(new HessMatrixDense {
hess = ila.Mul(left, right)
});
}
if (warning)
{
HDebug.ToDo("Check (HessMatrixDense * HessMatrixDense) !!!");
}
}
Dictionary <int, Dictionary <int, Tuple <int, int, MatrixByArr> > > left_ic_rows = new Dictionary <int, Dictionary <int, Tuple <int, int, MatrixByArr> > >();
foreach (var ic_row in left.EnumRowBlocksAll())
{
left_ic_rows.Add(ic_row.Item1, ic_row.Item2.HToDictionaryWithKeyItem2());
}
Dictionary <int, Dictionary <int, Tuple <int, int, MatrixByArr> > > right_ir_cols = new Dictionary <int, Dictionary <int, Tuple <int, int, MatrixByArr> > >();
foreach (var ir_col in right.EnumColBlocksAll())
{
right_ir_cols.Add(ir_col.Item1, ir_col.Item2.HToDictionaryWithKeyItem1());
}
HessMatrix mul = null;
if ((left is HessMatrixDense) && (right is HessMatrixDense))
{
mul = HessMatrixDense.ZerosDense(left.ColSize, right.RowSize);
}
else
{
mul = HessMatrixSparse.ZerosSparse(left.ColSize, right.RowSize);
}
for (int ic = 0; ic < left.ColBlockSize; ic++)
{
var left_row = left_ic_rows[ic];
if (left_row.Count == 0)
{
continue;
}
for (int ir = 0; ir < right.RowBlockSize; ir++)
{
var right_col = right_ir_cols[ir];
if (right_col.Count == 0)
{
continue;
}
foreach (var left_ck in left_row)
{
int ik = left_ck.Key;
HDebug.Assert(ic == left_ck.Value.Item1);
HDebug.Assert(ik == left_ck.Value.Item2);
if (right_col.ContainsKey(ik))
{
var right_kr = right_col[ik];
HDebug.Assert(ik == right_kr.Item1);
HDebug.Assert(ir == right_kr.Item2);
MatrixByArr mul_ckr = mul.GetBlock(ic, ir) + left_ck.Value.Item3 * right_kr.Item3;
mul.SetBlock(ic, ir, mul_ckr);
}
}
}
}
return(mul);
}
private static ValueTuple <HessMatrix, Vector> Get_BInvDC_BInvDG_WithSqueeze
(HessMatrix C
, HessMatrix D
, Vector G
, bool process_disp_console
, string[] options
, double?thld_BinvDC // =null
, bool parallel // =false
)
{
if (options == null)
{
options = new string[0];
}
HessMatrix B_invD_C;
Vector B_invD_G;
Dictionary <int, int> Cbr_CCbr = new Dictionary <int, int>();
List <int> CCbr_Cbr = new List <int>();
foreach (ValueTuple <int, int, MatrixByArr> bc_br_bval in C.EnumBlocks())
{
int Cbr = bc_br_bval.Item2;
if (Cbr_CCbr.ContainsKey(Cbr) == false)
{
HDebug.Assert(Cbr_CCbr.Count == CCbr_Cbr.Count);
int CCbr = Cbr_CCbr.Count;
Cbr_CCbr.Add(Cbr, CCbr);
CCbr_Cbr.Add(Cbr);
HDebug.Assert(CCbr_Cbr[CCbr] == Cbr);
}
}
HessMatrix CC = C.Zeros(C.ColSize, Cbr_CCbr.Count * 3);
{
Action <ValueTuple <int, int, MatrixByArr>, HessMatrix, Dictionary <int, int> > func =
delegate(ValueTuple <int, int, MatrixByArr> bc_br_bval, HessMatrix _CC, Dictionary <int, int> _Cbr_CCbr)
{
int Cbc = bc_br_bval.Item1; int CCbc = Cbc;
int Cbr = bc_br_bval.Item2; int CCbr = _Cbr_CCbr[Cbr];
var bval = bc_br_bval.Item3;
lock (_CC)
_CC.SetBlock(CCbc, CCbr, bval);
};
if (parallel)
{
HParallel.ForEach(C.EnumBlocks(), func, CC, Cbr_CCbr);
}
else
{
foreach (var bc_br_bval in C.EnumBlocks())
{
func(bc_br_bval, CC, Cbr_CCbr);
}
}
}
if (process_disp_console)
{
System.Console.Write("squeezeC({0,6}->{1,6} blk), ", C.RowBlockSize, CC.RowBlockSize);
}
{
/// If a diagonal element of D is null, that row and column should be empty.
/// This assume that the atom is removed. In this case, the removed diagonal block
/// is replace as the 3x3 identity matrix.
///
/// [B1 0] [ A 0 ]^-1 [C1 C2 C3] = [B1 0] [ A^-1 0 ] [C1 C2 C3]
/// [B2 0] [ 0 I ] [ 0 0 0] [B2 0] [ 0 I^-1 ] [ 0 0 0]
/// [B3 0] [B3 0]
/// = [B1.invA 0] [C1 C2 C3]
/// [B2.invA 0] [ 0 0 0]
/// [B3.invA 0]
/// = [B1.invA.C1 B1.invA.C2 B1.invA.C3]
/// [B2.invA.C1 B2.invA.C2 B2.invA.C3]
/// [B3.invA.C1 B3.invA.C2 B3.invA.C3]
///
{
//HDebug.Exception(D.ColBlockSize == D.RowBlockSize);
for (int bi = 0; bi < D.ColBlockSize; bi++)
{
if (D.HasBlock(bi, bi) == true)
{
continue;
}
//for(int bc=0; bc< D.ColBlockSize; bc++) HDebug.Exception( D.HasBlock(bc, bi) == false);
//for(int br=0; br< D.RowBlockSize; br++) HDebug.Exception( D.HasBlock(bi, br) == false);
//for(int br=0; br<CC.RowBlockSize; br++) HDebug.Exception(CC.HasBlock(bi, br) == false);
D.SetBlock(bi, bi, new double[3, 3] {
{ 1, 0, 0 }, { 0, 1, 0 }, { 0, 0, 1 }
});
}
}
HessMatrix BB_invDD_CC;
Vector BB_invDD_GG;
{
var BBInvDDCC_BBInvDDGG = Get_BInvDC_BInvDG(CC, D, G, process_disp_console, options, thld_BinvDC, parallel);
BB_invDD_CC = BBInvDDCC_BBInvDDGG.Item1;
BB_invDD_GG = BBInvDDCC_BBInvDDGG.Item2;
}
B_invD_C = C.Zeros(C.RowSize, C.RowSize);
{
// for(int bcc=0; bcc<CCbr_Cbr.Count; bcc++)
// {
// int bc = CCbr_Cbr[bcc];
// for(int brr=0; brr<CCbr_Cbr.Count; brr++)
// {
// int br = CCbr_Cbr[brr];
// HDebug.Assert(B_invD_C.HasBlock(bc, br) == false);
// if(BB_invDD_CC.HasBlock(bcc, brr) == false)
// continue;
// var bval = BB_invDD_CC.GetBlock(bcc, brr);
// B_invD_C.SetBlock(bc, br, bval);
// HDebug.Exception(A.HasBlock(bc, bc));
// HDebug.Exception(A.HasBlock(br, br));
// }
// }
Action <ValueTuple <int, int, MatrixByArr>, HessMatrix, List <int> > func =
delegate(ValueTuple <int, int, MatrixByArr> bcc_brr_bval, HessMatrix _B_invD_C, List <int> _CCbr_Cbr)
{
int bcc = bcc_brr_bval.Item1;
int brr = bcc_brr_bval.Item2;
var bval = bcc_brr_bval.Item3;
int bc = _CCbr_Cbr[bcc];
int br = _CCbr_Cbr[brr];
//lock(B_invD_C)
_B_invD_C.SetBlockLock(bc, br, bval);
};
if (parallel)
{
HParallel.ForEach(BB_invDD_CC.EnumBlocks(), func, B_invD_C, CCbr_Cbr);
}
else
{
foreach (var bcc_brr_bval in BB_invDD_CC.EnumBlocks())
{
func(bcc_brr_bval, B_invD_C, CCbr_Cbr);
}
}
}
B_invD_G = new double[C.RowSize];
{
HDebug.Assert(BB_invDD_GG.Size % 3 == 0);
/////////////////////////////////////////////////////////////////////////////////////
// Double Check Later
if (CCbr_Cbr.Count == 0)
{
// this is the case that a molecule is isolated.
//HDebug.Assert(B_invD_C.NumUsedBlocks == 0);
//HDebug.Assert(B_invD_G.Dist2 == 0);
}
for (int bii = 0; bii < CCbr_Cbr.Count; bii++)
//for(int bii=0; bii<BB_invDD_GG.Size/3; bii++)
/////////////////////////////////////////////////////////////////////////////////////
{
int bi = CCbr_Cbr[bii];
B_invD_G[bi * 3 + 0] = BB_invDD_GG[bii * 3 + 0];
B_invD_G[bi * 3 + 1] = BB_invDD_GG[bii * 3 + 1];
B_invD_G[bi * 3 + 2] = BB_invDD_GG[bii * 3 + 2];
}
}
}
GC.Collect(0);
return(new ValueTuple <HessMatrix, Vector>
(B_invD_C
, B_invD_G
));
}
public HessMatrix SubMatrixByAtomsImpl
(bool ignNegIdx // [false]
, IList <int> idxColAtoms
, IList <int> idxRowAtoms
, bool bCloneBlock
, bool parallel = false
)
{
Dictionary <int, int[]> col_idx2nidx = new Dictionary <int, int[]>();
HashSet <int> col_idxs = new HashSet <int>();
for (int nidx = 0; nidx < idxColAtoms.Count; nidx++)
{
int idx = idxColAtoms[nidx];
if (idx < 0)
{
if (ignNegIdx)
{
continue;
}
throw new IndexOutOfRangeException();
}
if (col_idx2nidx.ContainsKey(idx) == false)
{
col_idx2nidx.Add(idx, new int[0]);
}
col_idx2nidx[idx] = col_idx2nidx[idx].HAdd(nidx);
col_idxs.Add(idx);
}
Dictionary <int, int[]> row_idx2nidx = new Dictionary <int, int[]>();
for (int nidx = 0; nidx < idxRowAtoms.Count; nidx++)
{
int idx = idxRowAtoms[nidx];
if (idx < 0)
{
if (ignNegIdx)
{
continue;
}
throw new IndexOutOfRangeException();
}
if (row_idx2nidx.ContainsKey(idx) == false)
{
row_idx2nidx.Add(idx, new int[0]);
}
row_idx2nidx[idx] = row_idx2nidx[idx].HAdd(nidx);
}
HessMatrix nhess = Zeros(idxColAtoms.Count * 3, idxRowAtoms.Count * 3);
{
Action <ValueTuple <int, int, MatrixByArr> > func = delegate(ValueTuple <int, int, MatrixByArr> bc_br_bval)
{
int bc = bc_br_bval.Item1; if (col_idx2nidx.ContainsKey(bc) == false)
{
return;
}
int br = bc_br_bval.Item2; if (row_idx2nidx.ContainsKey(br) == false)
{
return;
}
var bval = bc_br_bval.Item3;
if (bCloneBlock)
{
foreach (int nbc in col_idx2nidx[bc])
{
foreach (int nbr in row_idx2nidx[br])
{
lock (nhess)
nhess.SetBlock(nbc, nbr, bval.CloneT());
}
}
}
else
{
foreach (int nbc in col_idx2nidx[bc])
{
foreach (int nbr in row_idx2nidx[br])
{
lock (nhess)
nhess.SetBlock(nbc, nbr, bval);
}
}
}
};
if (parallel)
{
Parallel.ForEach(EnumBlocksInCols(col_idxs.ToArray()), func);
}
else
{
foreach (var bc_br_bval in EnumBlocksInCols(col_idxs.ToArray()))
{
func(bc_br_bval);
}
}
}
if (SubMatrixByAtomsImpl_selftest2)
{
SubMatrixByAtomsImpl_selftest2 = false;
HessMatrix tnhess = SubMatrixByAtomsImpl0(idxColAtoms, idxRowAtoms);
HDebug.Assert(HessMatrix.HessMatrixSparseEqual(nhess, tnhess));
//////////////////////////////////////////
Matrix thess1 = new double[, ] {
{ 0, 1, 2, 3, 4, 5 }
, { 1, 2, 3, 4, 5, 6 }
, { 2, 3, 4, 5, 6, 7 }
, { 3, 4, 5, 6, 7, 8 }
, { 4, 5, 6, 7, 8, 9 }
, { 5, 6, 7, 8, 9, 0 }
};
HessMatrix thess2 = HessMatrixDense.FromMatrix(thess1);
HessMatrix thess3 = thess2.SubMatrixByAtomsImpl(false, new int[] { 0 }, new int[] { 1 }, true);
Matrix thess4 = new double[, ] {
{ 3, 4, 5 }
, { 4, 5, 6 }
, { 5, 6, 7 }
};
HDebug.AssertToleranceMatrix(0, thess3 - thess4);
}
return(nhess);
}
