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read list of inverse temperatures #153

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tmisawa opened this issue Jan 16, 2024 · 1 comment
Open

read list of inverse temperatures #153

tmisawa opened this issue Jan 16, 2024 · 1 comment

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@tmisawa
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tmisawa commented Jan 16, 2024

Since there were some requests,
in branch read_invetmp2,
I have added a function that specifies inverse temperatures in the cTPQ calculations.

By adding the keyword InvTemp in namelist.det, e.g., InvTemp inv_temp.dat,
one can perform the cTPQ calculation for the specified inverse temperatures.

Caution:
Please note that the parameters for the cTPQ calculations specified in modpara.def (e.g. Lanczos_max, LargeValue, ExpandCoef , ExpecInterval) are ignored, if one uses InvTemp.

An example of int_temp.dat is shown below:

0 3 1
0.1 3 1
0.2 3 0
0.4 3 0
0.5 5 1
0.6 3 0

The first column: inverse temperature beta.
The second column: ExpandCoef (order of the Taylor expansion for the imaginary time evolutions).
The third column: flag for calculating the Green functions. If flag=1, the Green functions are calculated at beta.

The above file means that the cTPQ calculations will be done at beta=0,0.1,0.2,0.4,0.5,0.6 and
the Green functions will be calculated at beta=0,0.1,0.5.
ExpandCoef is 3 for the imaginary time evolution from beta=0 to beta=0.1 and
ExpandCoef is 5 for the imaginary time evolution from beta=0.5 to beta=0.6, and so on.

Caution:
At this moment, beta=0 should be listed in inv_temp.dat.

Comments and/or requests are welcome as this is a trial implementation!

@tmisawa
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tmisawa commented Jan 16, 2024

I have added the 4th column in inv_temp.dat.
The 4th column represents the flag for outputting the tpq vector at beta.

The updated example of inve_temp.dat is as follows:
An example of int_temp.dat is shown below:

0 3 1 1
0.1 3 1 0
0.2 3 0 0
0.4 3 0 0
0.5 5 1 1
0.6 3 0 0

This means that the tpq vectors at beta=0, 0.5 will be outputted.

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