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,
});
}
