Dear Gavin Abo, Thank you so much!
Best, Bin On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo <[email protected]> wrote: > See below. > > I don't know the format of the dmat file, would you please explain it? > following is the context of a dmatup file. Thank you in advance! > > > The numbers on the following two lines are followed by their corresponding > labels of what they should be. > > 13 atom density matrix > 3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system > > > Refer to the previous post in the mailing list by Dr. Cottenier [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02116.html > ]. The numbers below should be for the (2*L+1)x(2*L+1) density matrix of > complex numbers, which is a 7x7 matrix as L=3 above. > > 5.76270339E-01 0.00000000E+00 -8.66790974E-08 3.29043727E-08 > -2.24161752E-07 1.72347313E-07 5.58531331E-05 2.30086491E-04 > -5.37530708E-07 -7.01312031E-07 1.98862942E-09 -8.58493382E-09 > 5.78151009E-04 -3.74224657E-04 > -8.66790974E-08 -3.29043727E-08 5.76633315E-01 0.00000000E+00 > 5.57130017E-08 -4.36780408E-08 -1.21969818E-07 1.46047202E-07 > 5.90667580E-05 -9.47502784E-05 -4.68993581E-07 -5.95444548E-07 > -1.98862942E-09 8.58493382E-09 > -2.24161752E-07 -1.72347313E-07 5.57130017E-08 4.36780408E-08 > 5.77158509E-01 0.00000000E+00 -6.12646581E-10 -1.11388230E-09 > -1.47774878E-07 9.52462899E-07 -5.90667580E-05 9.47502784E-05 > -5.37530708E-07 -7.01312031E-07 > 5.58531331E-05 -2.30086491E-04 -1.21969818E-07 -1.46047202E-07 > -6.12646581E-10 1.11388230E-09 5.75297567E-01 0.00000000E+00 > 6.12646581E-10 1.11388230E-09 -1.21969818E-07 1.46047202E-07 > -5.58531331E-05 -2.30086491E-04 > -5.37530708E-07 7.01312031E-07 5.90667580E-05 9.47502784E-05 > -1.47774878E-07 -9.52462899E-07 6.12646581E-10 -1.11388230E-09 > 5.77158509E-01 0.00000000E+00 -5.57130017E-08 4.36780408E-08 > -2.24161752E-07 1.72347313E-07 > 1.98862942E-09 8.58493382E-09 -4.68993581E-07 5.95444548E-07 > -5.90667580E-05 -9.47502784E-05 -1.21969818E-07 -1.46047202E-07 > -5.57130017E-08 -4.36780408E-08 5.76633315E-01 0.00000000E+00 > 8.66790974E-08 -3.29043727E-08 > 5.78151009E-04 3.74224657E-04 -1.98862942E-09 -8.58493382E-09 > -5.37530708E-07 7.01312031E-07 -5.58531331E-05 2.30086491E-04 > -2.24161752E-07 -1.72347313E-07 8.66790974E-08 3.29043727E-08 > 5.76270339E-01 0.00000000E+00 > > > The lines below have the same format as above, but for atom 14. > > > 14 atom density matrix > 3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system > 5.76261515E-01 0.00000000E+00 1.30110587E-07 -3.87381465E-08 > -2.25277705E-07 1.75501792E-07 -1.15173902E-04 -3.27901601E-04 > -5.32417957E-07 -6.82260781E-07 -6.72709049E-09 -7.82570204E-09 > 5.56822811E-04 -3.92737053E-04 > 1.30110587E-07 3.87381465E-08 5.76667494E-01 0.00000000E+00 > -7.75148059E-08 4.53572943E-08 -1.16875692E-07 1.48407965E-07 > -4.07689274E-05 1.00478739E-04 -4.68619014E-07 -5.95991576E-07 > 6.72709049E-09 7.82570204E-09 > -2.25277705E-07 -1.75501792E-07 -7.75148059E-08 -4.53572943E-08 > 5.77143274E-01 0.00000000E+00 1.03693597E-08 1.14348564E-08 > -1.32001537E-07 9.39887986E-07 4.07689274E-05 -1.00478739E-04 > -5.32417957E-07 -6.82260781E-07 > -1.15173902E-04 3.27901601E-04 -1.16875692E-07 -1.48407965E-07 > 1.03693597E-08 -1.14348564E-08 5.75319573E-01 0.00000000E+00 > -1.03693597E-08 -1.14348564E-08 -1.16875692E-07 1.48407965E-07 > 1.15173902E-04 3.27901601E-04 > -5.32417957E-07 6.82260781E-07 -4.07689274E-05 -1.00478739E-04 > -1.32001537E-07 -9.39887986E-07 -1.03693597E-08 1.14348564E-08 > 5.77143274E-01 0.00000000E+00 7.75148059E-08 -4.53572943E-08 > -2.25277705E-07 1.75501792E-07 > -6.72709049E-09 7.82570204E-09 -4.68619014E-07 5.95991576E-07 > 4.07689274E-05 1.00478739E-04 -1.16875692E-07 -1.48407965E-07 > 7.75148059E-08 4.53572943E-08 5.76667494E-01 0.00000000E+00 > -1.30110587E-07 3.87381465E-08 > 5.56822811E-04 3.92737053E-04 6.72709049E-09 -7.82570204E-09 > -5.32417957E-07 6.82260781E-07 1.15173902E-04 -3.27901601E-04 > -2.25277705E-07 -1.75501792E-07 -1.30110587E-07 -3.87381465E-08 > 5.76261515E-01 0.00000000E+00 > > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > > -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: [email protected]
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