Example: TD-CDFT for MoS2 Monolayer (NewResponse)
*************************************************

"Download NewResp_2DMoS2Restart.run"

   #!/bin/sh

   # This example demonstrates how to calculate the frequency-dependent dielectric
   # function with the help of the NewResponse implementation for a two-dimensional
   # system. (see NewResponse) Furthermore, the general setup to run the TD-CDFT
   # section as a restart calculation is presented as well. This allows for
   # splitting of the frequency range into several parts, which can then be
   # calculated in separate calculation without the overhead of evaluating the
   # groundstate properties for each of them! Hence, it is a trivial
   # parallelization possibility.

   # =========================
   # MoS2 Monolayer .xyz file:
   # =========================

   cat << eor > MoS2_2D_1L.xyz
   3 

   S          0.00000000       0.00300000      -7.76123300
   S          0.00000000       0.00000000      -4.53876700
   Mo         1.58000000       0.91221300      -6.15000000
   VEC1       3.16000000       0.00000000       0.00000000
   VEC2       1.58000000       2.73664028       0.00000000

   eor

   # ===============================================
   # Simple single point calculation (no properties)
   # ===============================================

   AMS_JOBNAME=MoS2 $AMSBIN/ams <<eor

   Task SinglePoint

   System
     GeometryFile MoS2_2D_1L.xyz
   End

   Engine Band 
     UseSymmetry False

     NumericalQuality good

     DEPENDENCY BASIS=1e-10

     Tails bas=1e-10

     KSpace
       Regular
         NumberOfPoints 5 5
       End
     End

     Basis
       Type DZP
       Core Large
     End

     Convergence
      Criterion 1E-8
     End
   EndEngine

   eor

   # ===================================
   # Restart and compute some properties 
   # ===================================

   # Caution!
   # One has to make sure to use the same
   # Symmetry/NumericalQuality/KSpace/Basis/ZORA/... options for the
   # ground state calculation and for the restart calculation! Otherwise a normal
   # ground state SCF optimization will be performed in the restart calculation.


   AMS_JOBNAME=MoS2_restart $AMSBIN/ams <<eor

     Task SinglePoint

     System 
       GeometryFile MoS2_2D_1L.xyz
     End

     Engine Band 

       UseSymmetry False

       NumericalQuality good

       Tails bas=1e-10

       KSpace
         Regular
           NumberOfPoints 5 5
         End
       End

       Basis
         Type DZP
         Core Large
       End

       Convergence
        Criterion 1E-8
       End

       Restart
         File MoS2.results/band.rkf
         SCF
       End

       NewResponse
         nFreq        3
         FreqLow      2.0
         FreqHigh     2.7
         ActiveESpace 10.0
         ActiveXYZ    T T F
       End

       NewResponseSCF
         nCycle       50
         Criterion    1E-3
         DIIS  MinSamples=3 MixingFactor=0.5 MaximumCoefficient=20
       End

       NewResponseKSPACE
         subsimp 10
         eta     1e-6
       End
     EndEngine

   eor

   # ============
   # Extract info 
   # ============

   $AMSBIN/amsreport MoS2_restart.results/band.rkf RESPDIELRE
   $AMSBIN/amsreport MoS2_restart.results/band.rkf RESPDIELIM

   # The results are accessible via the standard output or via the prop.kf file.
   # For the latter, one can use the AMSreport command $AMSBIN/amsreport prop.kf
   # RESPDIELRE and $AMSBIN/amsreport prop.kf RESPDIELIM to print the components
   # of the dielectric function for the real (RESPDIELRE) and imaginary
   # (RESPDIELIM) part separately. In the following tables, only the diagonal
   # components are presented:

   # Real part
   # Frequency (au)  epsilon_1(XX)  epsilon_1(YY)  epsilon_1(ZZ)
   # 0.0735          8.1622063      8.1788067      1.8845925
   # 0.0772          8.7718566      8.7960299      1.8891231
   # 0.0808          9.6251443      9.6631930      1.8941277
   # 0.0845         10.9457271     11.0126367      1.8996502
   # 0.0882         13.4618956     13.6001321      1.9057858
   # 0.0919         26.5135344     25.9300685      1.9126665
   # 0.0955          6.1134118      4.1756368      1.9204849
   # 0.0992          6.2789015      4.6880515      1.9295347
   # 0.1029         13.7665058     11.5484340      1.9403044
   # 0.1066         -7.2575153     -5.8285172      1.9537079
   # 0.1102         -0.7937277      1.2661253      1.9718981

   # Imaginary part
   # Frequency (au)  epsilon_2(XX) epsilon_2(YY)  epsilon_2(ZZ)
   # 0.0735          0.0015601     0.0015758      0.0000213
   # 0.0772          0.0020566     0.0020839      0.0000200
   # 0.0808          0.0029274     0.0029798      0.0000216
   # 0.0845          0.0047632     0.0048794      0.0000231
   # 0.0882          0.0104743     0.0107877      0.0000246
   # 0.0919          0.2658531     0.1942899      0.0000264
   # 0.0955         12.8856772    14.5286319      0.0000294
   # 0.0992         9.7571573     10.1567455      0.0000338
   # 0.1029          7.5936072     6.7674596      0.0000399
   # 0.1066          13.0264038    9.5897946      0.0000487
   # 0.1102          0.2483041     0.3222301      0.0000676

   # The more convenient option is to plot the spectral data directly with the help
   # of AMSspectra. Just type: $AMSBIN/amsspectra prop.kf
