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,
});
}
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
));
}