01_02Hydrogen_dimer¶
00 Introduction¶
From this tutorial, you can learn how to use hybrid (i.e., contracted) basis set in TurboRVB.
You can download all the input and output files from here.
01 Convert JDFT WF to JAGP one with hybrid basis set¶
In this tutorial, one can convert the optimized JDFT ansatz to a JAGP one with hybrid orbital.
Create the following working directory:
mkdir 01convert_WF_JDFT_to_JAGP
cd 01convert_WF_JDFT_to_JAGP/
Then, copy fort.10 in 03VMC to 01convert_WF_JDFT_to_JAGP
and rename it as fort.10_in, and copy makefort10.input in
01trial_wavefunction/00makefort10 directory.
cp ../03vmc/fort.10 fort.10_in
cp ../01trial_wavefunction/00makefort10/makefort10.input ./
Open fort.10_in by an editor (e.g., emacs) and check the values of twobodypar and onebodypar:
# Parameters Jastrow two body
2 0.290626442260694 1.08521356525542
Here, twobodypar is 0.290626442260694, and onebodypar is 1.08521356525542.
Put these values into makefort10.input:
twobodypar=0.290626442260694 ! two body parameter
onebodypar=1.08521356525542 ! one body parameter
To use hybrid orbital, please put the following variable into makefort10.input:
ATOM_1
&shells
nshelldet=7
nshelljas=6
ndet_hyb=1 !!! The number of hybrid orbitals.
The other procedures are the same as a usual conversion.
Please generate a templete of a JAGP ansatz and rename it as fort.10_out:
makefort10.x < makefort10.input > out_make
mv fort.10_new fort.10_out
You may see the hybrid orbitals 900000 in fort.10_out
1 30 900000
1 1 2 3 4 5
6 7 8 9 10 11
12 13 14 15 1.000000 0.0000000E+00
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
0.0000000E+00 0.0000000E+00 0.0000000E+00
1 30 900000
2 16 17 18 19 20
21 22 23 24 25 26
27 28 29 30 1.000000 0.0000000E+00
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
0.0000000E+00 0.0000000E+00 0.0000000E+00
Run a conversion:
convertfort10.x < convertfort10.input > out_conv
Please check the overlap square in out_conv:
kosukenoMBP% cat out_conv
....
Overlap square with no zero 0.99999999999999800
Overlap square should be close to unity, i.e., if a conversion is perfect, this becomes unity.
How to choose the number of hybrid orbitals? You can see eigenvalues of the Density matrix
in out_conv
DMRG AGP eigs atom= 1
1 -3.846218917216071E-017
2 -5.989310793692198E-018
3 -2.114200963101394E-018
4 -3.116687538640809E-020
5 -2.700889601630337E-035
6 -1.323908158470134E-036
7 -1.034939478211192E-046
8 -1.630861872977912E-048
9 5.677970820165607E-048
10 7.285734600442618E-047
11 3.533831326263726E-046
12 5.753356744022504E-034
13 7.196307749840218E-019
14 1.287076970325539E-016
15 0.486455161249419
dimension = 15 1
...
DMRG AGP eigs atom= 2
1 -2.277829325110379E-017
2 -7.506998333295701E-018
3 -2.352524937915374E-019
4 -1.255624973246101E-034
5 -2.361470267822471E-046
6 -6.554274614496367E-048
7 7.727350885150923E-049
8 1.508672640800797E-046
9 3.967229189818456E-046
10 4.849965271589550E-037
11 1.671046179733616E-035
12 3.052239961822894E-020
13 1.052982100946220E-017
14 7.014101372275822E-017
15 0.486455161248972
dimension = 15 1
One should choose several largest eigenvalues p (see. the page 15 of the review paper) such that Overlap square does not become too small. In this case, ndet_hyb=1 is enough.
The converted WF fort.10_new. This is an JAGP wavefunction.
Rename fort.10_new as fort.10 and fort.10_in as fort.10_new:
cp fort.10_new fort.10
cp fort.10_in fort.10_new
A tool copyjas.x copies Jastrow factors written in fort.10_new to fort.10.
copyjas.x > out_copyjas
The conversion has finished. The obtained JAGP wavefunction is fort.10 with hybrid orbitals.
02 Conversion check¶
We recommend one should check if the above conversion was successful. This can be checked using the so-called correlated sampling method. Indeed, one can check the difference in energies of WFs using a VMC calculation.
Create a working directory:
mkdir 02conversion_check
Copy the obtained JAGP wavefunction fort.10, and the optimized JDFT wavefunction fort.10_in as fort.10_corr:
cp ../01convert_WF_JDFT_to_JAGP/fort.10 ./fort.10
cp ../01convert_WF_JDFT_to_JAGP/fort.10_in ./fort.10_corr
Prepare the following two input files for a correlated sampling calculation:
#datasvmc.input
&simulation
itestr4=2
ngen=15000
maxtime=86000
iopt=1
/
&pseudo
/
&vmc
epscut=1.0d-10
/
&optimization
/
&readio
iread=3
/
¶meters
/
# readforward.input
&simulation
/
&system
/
&corrfun
bin_length=100
initial_bin=5
correlated_samp=.true.
/
Run a correlated sampling
mpirun -np 4 turborvb-mpi.x < datasvmc.input > out_vmc
mpirun -np 4 readforward-mpi.x < datasvmc.input > out_read
corrsampling.dat contains the output.
#KosukenoMacBook-Pro-2% cat corrsampling.dat
Number of bins 146
reference energy: E(fort.10) -0.113830415E+01 0.208254732E-03
reweighted energy: E(fort.10_corr) -0.113830415E+01 0.208254697E-03
reweighted difference: E(fort.10)-E(fort.10_corr) 0.297758662E-08 0.316227766E-07
Overlap square : (fort.10,fort.10_corr) 0.999999992E+00 0.316227766E-07
reweighted difference indicates the difference in energies of the WFs, fort.10 and fort.10_corr. This should be close to zero. Overlap square should be close to unity, i.e., if a conversion is perfect, this becomes unity.
03 Summary¶
All other procesures are the same. Enjoy.