ALF issueshttps://git.physik.uni-wuerzburg.de/groups/ALF/-/issues2020-11-02T12:29:51Zhttps://git.physik.uni-wuerzburg.de/ALF/ALF/-/issues/168Doc homogenization2020-11-02T12:29:51ZFlorian GothDoc homogenizationA place to collect things that need homogenization:
- SU(N) U(N), O(2N), etc. math or not math?
- Datatypes: INT, DBLE, REAL, CHAR, CMPLX
- Sentences in tables: capital 1st letter and full stop at the end or not?A place to collect things that need homogenization:
- SU(N) U(N), O(2N), etc. math or not math?
- Datatypes: INT, DBLE, REAL, CHAR, CMPLX
- Sentences in tables: capital 1st letter and full stop at the end or not?ALF-2.0https://git.physik.uni-wuerzburg.de/ALF/ALF/-/issues/290Abort on HDF5 errors2024-02-26T14:14:03ZJonas SchwabAbort on HDF5 errorsThe error handling for HDF5 is not properly implemented. One should probably abort if HDF5 encounters some issues.The error handling for HDF5 is not properly implemented. One should probably abort if HDF5 encounters some issues.Jonas SchwabJonas Schwabhttps://git.physik.uni-wuerzburg.de/ALF/ALF/-/issues/289How to define Hamiltonians in a portable way2024-02-15T13:48:42ZJonas SchwabHow to define Hamiltonians in a portable wayCome up with a way to define Hamiltonians/models that is interoperable / method independent.Come up with a way to define Hamiltonians/models that is interoperable / method independent.https://git.physik.uni-wuerzburg.de/ALF/ALF/-/issues/288Include external Hamiltonians as submodule2024-02-14T17:21:10ZJonas SchwabInclude external Hamiltonians as submoduleWe can add git.physik.uni-wuerzburg.de/ALF/hamiltonians.git as git submodule, so (combined with #286) it's very convenient to use non-standard HamiltoniansWe can add git.physik.uni-wuerzburg.de/ALF/hamiltonians.git as git submodule, so (combined with #286) it's very convenient to use non-standard HamiltoniansJonas SchwabJonas Schwabhttps://git.physik.uni-wuerzburg.de/ALF/ALF/-/issues/287Move subroutines and funtions in Max_SAC.F90 into module2024-02-12T22:20:49ZJonas SchwabMove subroutines and funtions in Max_SAC.F90 into moduleThis auto-generates interfaces, so explicit interface declaration or external declaration is necessary, which reduces potential caveats.This auto-generates interfaces, so explicit interface declaration or external declaration is necessary, which reduces potential caveats.https://git.physik.uni-wuerzburg.de/ALF/ALF/-/issues/286Make Hamiltonians list more dynamic2024-02-14T17:21:10ZJonas SchwabMake Hamiltonians list more dynamicAdd option to comment out lines in `Prog/Hamiltonians.list` and optionally specify filename deviating from the default `Hamiltonians/Hamiltonian_{hamiltonian_name}_smod.F90`. The latter can help with adding Hamiltonians from other sources.Add option to comment out lines in `Prog/Hamiltonians.list` and optionally specify filename deviating from the default `Hamiltonians/Hamiltonian_{hamiltonian_name}_smod.F90`. The latter can help with adding Hamiltonians from other sources.Jonas SchwabJonas Schwabhttps://git.physik.uni-wuerzburg.de/ALF/ALF/-/issues/285Ensure input configurations are consistent with operator types2024-02-15T14:39:19ZJohannes HofmannEnsure input configurations are consistent with operator typeshttps://git.physik.uni-wuerzburg.de/ALF/ALF/-/issues/284Check MPI core count2024-02-12T13:30:08ZJohannes HofmannCheck MPI core countMake sure that the number of MPI workers does not change between different runs.Make sure that the number of MPI workers does not change between different runs.https://git.physik.uni-wuerzburg.de/ALF/ALF/-/issues/283Quantum-Fisher-information2024-01-31T10:17:58ZFakher F. AssaadQuantum-Fisher-informationImplement the calculation of the quantum Fisher information and other integrated quantities of spectral functions in the stochastic MaxEnt.Implement the calculation of the quantum Fisher information and other integrated quantities of spectral functions in the stochastic MaxEnt.https://git.physik.uni-wuerzburg.de/ALF/ALF/-/issues/279Bug_in_MaxEnt_wrapper2024-01-08T17:49:13ZFakher F. AssaadBug_in_MaxEnt_wrapperhttps://git.physik.uni-wuerzburg.de/ALF/ALF/-/issues/277Missing G_tau stablilization info in Nwrap larger than Ltrot2023-12-25T10:02:10ZJohannes HofmannMissing G_tau stablilization info in Nwrap larger than LtrotFelipe and I have noticed that the stability information of time-displaced Green's functions is neither collected nor printed in case the Nwrap value is larger than Ltrot. In this case, the stabilization points are set to be 0 and Ltrot,...Felipe and I have noticed that the stability information of time-displaced Green's functions is neither collected nor printed in case the Nwrap value is larger than Ltrot. In this case, the stabilization points are set to be 0 and Ltrot, but the stabilization check for time-displaced Green's function is disabled on the last time slice. I guess this was done for efficiency since we won't be using the recalculated Green's function.https://git.physik.uni-wuerzburg.de/ALF/ALF/-/issues/276QMC settings in dedicated module2023-12-25T09:56:21ZJohannes HofmannQMC settings in dedicated moduleI want to put the QMC setting parameters, i.e., the VAR_QMC and VAR_TEMP members and derived variables, into a dedicated module. In some models, it might be useful to know the updating scheme or the number of sweeps, but there is no nice...I want to put the QMC setting parameters, i.e., the VAR_QMC and VAR_TEMP members and derived variables, into a dedicated module. In some models, it might be useful to know the updating scheme or the number of sweeps, but there is no nice way to access this information within the Hamiltonian.
Once they are in a module, a simple "use QMC_settings" would suffice.Johannes HofmannJohannes Hofmannhttps://git.physik.uni-wuerzburg.de/ALF/ALF/-/issues/275Bug_in_Predefined_int_Jz2024-01-19T06:14:48ZFakher F. AssaadBug_in_Predefined_int_JzBimla pointed out, correctly that there is an absolute value missing at lines 351 and 343 in https://git.physik.uni-wuerzburg.de/ALF/ALF/-/blob/master/Prog/Predefined_Int_mod.F90?ref_type=heads.Bimla pointed out, correctly that there is an absolute value missing at lines 351 and 343 in https://git.physik.uni-wuerzburg.de/ALF/ALF/-/blob/master/Prog/Predefined_Int_mod.F90?ref_type=heads.Fakher F. AssaadFakher F. Assaadhttps://git.physik.uni-wuerzburg.de/ALF/ALF/-/issues/274Write ALF Hamiltonian that reads the Hamiltonian from HDF5 file2023-12-12T15:20:34ZJonas SchwabWrite ALF Hamiltonian that reads the Hamiltonian from HDF5 filehttps://git.physik.uni-wuerzburg.de/ALF/ALF/-/issues/273Write Python script that writes an HDF5 file defining a Hamiltonian2024-01-15T13:16:35ZJonas SchwabWrite Python script that writes an HDF5 file defining a Hamiltonianhttps://git.physik.uni-wuerzburg.de/ALF/ALF/-/issues/272Define structure within the HDF5 file2023-12-18T12:57:36ZJonas SchwabDefine structure within the HDF5 fileFirst draft on how to structure the HDF5 file
```
/
├── OP_T
│ ├── 1
│ │ ├── alpha
│ │ ├── g
│ │ ├── g_t
│ │ ├── O
│ │ └── P
│ ├── 2
│ │ ├── alpha
│ │ ├── g
│ │ ├── g_t
│ │ ├── O
│ │ └── P
│ ...First draft on how to structure the HDF5 file
```
/
├── OP_T
│ ├── 1
│ │ ├── alpha
│ │ ├── g
│ │ ├── g_t
│ │ ├── O
│ │ └── P
│ ├── 2
│ │ ├── alpha
│ │ ├── g
│ │ ├── g_t
│ │ ├── O
│ │ └── P
│ └...
├── OP_V
│ ├── 1
│ │ ├── alpha
│ │ ├── flip_protocol
│ │ ├── g
│ │ ├── g_t
│ │ ├── O
│ │ ├── P
│ │ └── type
│ ├── 2
│ │ ├── alpha
│ │ ├── flip_protocol
│ │ ├── g
│ │ ├── g_t
│ │ ├── O
│ │ ├── P
│ │ └── type
│ └...
├── lattice
│ ├── a1
│ ├── a2
│ ├── L1
│ └── L2
└── unit_cell
├── N_coord
├── N_orb
└── orbital_positions
```https://git.physik.uni-wuerzburg.de/ALF/ALF/-/issues/271Seeds2023-11-16T17:45:51ZFakher F. AssaadSeedsIntroduce on seed in the parameter value. The code will generate the required number of seeds. The problem is that in certain cases we run out of seeds. Simplifies the usage of the code!Introduce on seed in the parameter value. The code will generate the required number of seeds. The problem is that in certain cases we run out of seeds. Simplifies the usage of the code!https://git.physik.uni-wuerzburg.de/ALF/ALF/-/issues/270Reply_to_referee_report_ALF_2.52023-11-16T03:15:50ZFakher F. AssaadReply_to_referee_report_ALF_2.5Fakher F. AssaadFakher F. Assaadhttps://git.physik.uni-wuerzburg.de/ALF/ALF/-/issues/269inconsistency? in the susceptibilities analyzed in cov_tau.F902023-10-14T17:33:27ZFrancesco Parisen Toldininconsistency? in the susceptibilities analyzed in cov_tau.F90In the analysis program ```cov_tau.F90```, when ```PartHole``` is defined, the program does a "symmetrization" around Lt/2.
In particular, [here](https://git.physik.uni-wuerzburg.de/ALF/ALF/-/blob/master/Analysis/cov_tau.F90?ref_type=hea...In the analysis program ```cov_tau.F90```, when ```PartHole``` is defined, the program does a "symmetrization" around Lt/2.
In particular, [here](https://git.physik.uni-wuerzburg.de/ALF/ALF/-/blob/master/Analysis/cov_tau.F90?ref_type=heads#L115) ```Lt_eff``` is defined to be ~Lt/2:
```
#ifdef PartHole
if (mod(Lt-1,2) == 0 ) then
Lt_eff = (Lt -1 ) /2 + 1
else
Lt_eff = Lt/2
endif
```
Then [here](https://git.physik.uni-wuerzburg.de/ALF/ALF/-/blob/master/Analysis/cov_tau.F90?ref_type=heads#L173) the program stores in the ```bins`` array the "symmetrized" correlations:
```
bins(n,nt,nb-n_skip) = bins(n,nt,nb-n_skip) + &
& ( OneBin(nt,no,no) + OneBin(Lt - nt + 1,no,no) ) / cmplx(2.d0,0.d0,Kind(0.d0))
```
The code [immediately below](https://git.physik.uni-wuerzburg.de/ALF/ALF/-/blob/master/Analysis/cov_tau.F90?ref_type=heads#L186) computes the susceptibility by integrating in time with the trapezoidal rule:
```
Z = cmplx(0.d0,0.d0,kind(0.d0))
Do nt = 1,Lt_eff -1
do no = 1,Norb
do no1 = 1,Norb
Z = Z + cmplx(0.5d0,0.d0,Kind(0.d0)) * ( OneBin(nt,no,no1) + Onebin(nt+1,no,no1) )
enddo
enddo
enddo
#ifdef PartHole
Z = Z*cmplx(2.d0,0.d0,Kind(0.d0))
#endif
Bins_chi(N,Nb-n_skip) = Z
```
The integration is done only up to Lt_eff (that is ~Lt/2), and then chi is correctly normalized by a factor 2.
However, what I find inconsistent, is that the integration is done using the *unsymmetrized* data ```OneBin```. In this way, practically, chi is computed discarding the data in the time interval [Lt/2, Lt].
I think the consistent way to compute chi should rather use the symmetrized ```bins``` data, as:
```
Z = Z + cmplx(0.5d0,0.d0,Kind(0.d0)) * ( OneBin(nt,no,no1) + Onebin(nt+1,no,no1) )
```
Notice also that, [below in the code](https://git.physik.uni-wuerzburg.de/ALF/ALF/-/blob/master/Analysis/cov_tau.F90?ref_type=heads#L224), the symmetrized data ```bins``` is used to compute with jackknife the time-correlations at a given momentum.https://git.physik.uni-wuerzburg.de/ALF/ALF/-/issues/268Extended-zone-scheme-for-multi-orbital2023-09-22T14:35:38ZFakher F. AssaadExtended-zone-scheme-for-multi-orbital