eDMFT

http://hauleweb.rutgers.edu/tutorials/
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eDMFT is a software package that combines Density Functional Theory and Dynamical Mean Field Theory...
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### Enter the Examples Directory

Source: http://hauleweb.rutgers.edu/tutorials/Tutorial_docker.html

Navigate to the examples directory inside the container.

```bash
docker run -it haulek/edmftf 
cd ~/examples/
```

--------------------------------

### Initial configuration variables

Source: http://hauleweb.rutgers.edu/tutorials/TaNi/TutorialTaNi.html

Example of s_oo and Edc variable definitions.

```text
# s_oo= [58.34111987610038, 57.99864526007574, 58.66792046452633, 58.15374868968896, 58.68284274853787, 11.52900772267362, 11.456232499198762, 11.35548455310819, 11.192604230189128, 11.111987546730667, 0, 0]
# Edc= [59.842921188735275, 59.83356456338613, 59.79961530249243, 59.79826650028635, 59.826546613721476, 8.319863999593021, 8.299004410493579, 8.302522649084414, 8.236828534352366, 8.22545468607832, 0, 0]
```

--------------------------------

### Interactive Setup Configuration

Source: http://hauleweb.rutgers.edu/tutorials/Tutorial2a.html

Interactive prompts for configuring the structure, symmetry, and k-points.

```text
Enter reduction in %:   0
Use old or new scheme (o/N) : N
Do you want to accept these radii; .... (a/d/r) : a
specify nn-bondlength factor: 2
Ctrl-X-C
continue with sgroup : c
Ctrl-X-C
continue with symmetry : c
Ctrl-X-C
continue with lstart : c
specify switches for instgen_lapw (or press ENTER): ENTER
SELECT XCPOT: 5
SELECT ENERGY : -6
Ctrl-X-C
continue with kgen : c
Ctrl-X-C
Ctrl-X-C
NUMBER OF K-POINTS : 500
Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift): 1
Ctrl-X-C
continue with dstart or execute kgen again or exit (c/e/x) : c
Ctrl-X-C
do you want to perform a spinpolarized calculation : n
```

--------------------------------

### Start an Interactive Docker Session

Source: http://hauleweb.rutgers.edu/tutorials/Tutorial_docker.html

Commands to start a container with volume mapping for local file access. Use the first command for Linux/macOS and the second for Windows paths.

```bash
docker run -it -v ./examples:/root/examples haulek/edmftf /bin/bash
```

```bash
docker run -it -v <local-path-windows-syntax>:/root/examples haulek/edmftf /bin/bash
```

```bash
export FI_PROVIDER=^psm3
```

--------------------------------

### Local rotation parameters

Source: http://hauleweb.rutgers.edu/tutorials/Tutorial2.html

Example configuration for local rotation parameters.

```text
  
1     1  -1                            # iatom, nL, locrot
  2   3   1                            # L, qsplit, cix
  0.79186901   0.14777288   0.59254253
 -0.03062084   0.97866938  -0.20314676
 -0.60992282   0.14272147   0.77950288
```

--------------------------------

### Copy and List Files

Source: http://hauleweb.rutgers.edu/tutorials/Tutorial_docker.html

Copy necessary example files and binaries into the current directory and verify the contents.

```bash
cp -r /app/examples/* . 
cp /app/eDMFT/bin/tbg_plt_* . 
ll
```

```text
drwxr-xr-x 3 root root    96 Jan  6 19:26 CrSb
drwxr-xr-x 3 root root    96 Jan  6 19:26 MnO
-rwxr-xr-x 1 root root  5202 Jan  6 19:26 plt_akplot.py
-rw-r--r-- 1 root root 19709 Jan  6 19:26 plt_auxiliary.py
-rwxr-xr-x 1 root root  7046 Jan  6 19:26 plt_dos.py
-rwxr-xr-x 1 root root  8865 Jan  6 19:26 plt_gs.py
-rwxr-xr-x 1 root root  1573 Jan  6 19:26 plt_info.py
-rwxr-xr-x 1 root root  6178 Jan  6 19:26 plt_makplot.py
-rwxr-xr-x 1 root root  9451 Jan  6 19:26 plt_sakplot.py
-rwxr-xr-x 1 root root  4254 Jan  6 19:26 plt_spaght.py
```

--------------------------------

### FFTW Library Configuration

Source: http://hauleweb.rutgers.edu/tutorials/Installation.html

Example of setting the FFTW library path.

```python
  fftwlib     = "-lfftw3"     # FFTW   library
```

--------------------------------

### GSL Library Configuration

Source: http://hauleweb.rutgers.edu/tutorials/Installation.html

Example of setting the GSL library path.

```python
  gsl         = "-lgsl"  # GSL    library
```

--------------------------------

### Define L, qsplit, and cix parameters

Source: http://hauleweb.rutgers.edu/tutorials/TaNi/TutorialTaNi.html

Configuration examples for L, qsplit, and cix parameters in the indmfl file.

```text
  2   2   1                           # L, qsplit, cix
```

```text
  2   2   1                           # L, qsplit, cix for Ni1
  2   2   2                           # L, qsplit, cix for Ni2
  2   2   3                           # L, qsplit, cix for Ta1
  2   2   4                           # L, qsplit, cix for Ta2
  2   2   5                           # L, qsplit, cix for Ta3
  2   2   6                           # L, qsplit, cix for Ta4
```

```text
  2   2   1                           # L, qsplit, cix for Ni1
  2   2   2                           # L, qsplit, cix for Ni2
  2   2   1                           # L, qsplit, cix for Ta1
  2   2   2                           # L, qsplit, cix for Ta2
  2   2   1                           # L, qsplit, cix for Ta3
  2   2   2                           # L, qsplit, cix for Ta4
```

--------------------------------

### Configure Makefile.in for CTQMC

Source: http://hauleweb.rutgers.edu/tutorials/Tutorial0.html

Example configuration for the Makefile.in file to set up the compiler and libraries for the CTQMC solver.

```makefile
PC++ = mpicxx  
PFLAGS = -D_MPI -O3   
PLIBS = -framework Accelerate -lgsl -lgslcblas   
```

--------------------------------

### Complete eDMFT setup

Source: http://hauleweb.rutgers.edu/tutorials/TaNi/TutorialTaNi.html

Final confirmation of equivalent problems and calculation parameters.

```text
Each set of equivalent correlated problems are listed below:
  1   (Ni11 d) (Ni12 d) are equivalent.
  2   (Ta13 d) (Ta14 d) (Ta15 d) (Ta16 d) are equivalent.

Do you want to continue; or edit again? (c/e): c

Range (in eV) of hybridization taken into account in impurity
problems; default -10.0, 10.0: <ENTER>

Perform calculation on real; or imaginary axis? (r/i): r

Ctrl-X-C
Ctrl-X-C
```

--------------------------------

### Configuration file for build settings

Source: http://hauleweb.rutgers.edu/tutorials/Installation.html

This Python class defines the compiler, flags, and library paths required for the installation process.

```python
#! /usr/bin/env python
# -*- coding: utf-8 -*-

class Config:
  prefix      = "bin"    # Installation path

  compiler    = "GNU"          # Compiler
  cxx         = "g++-13"       # C++ compiler
  cc          = "gcc-13"
  
  cflags      = "-O3"          # compiling flags for C++ programs
  fflags      = "-O3 -fallow-argument-mismatch"          # compiling flags for Fortran programs
  ldflags     = ""             # linking flags for Fortran programs
  ompflag     = "-fopenmp"     # linker/compiler flag for openmp

  mpi_define  = "-D_MPI"       # should be -DMPI for mpi code and empty for serial code.
  pcc         = "mpicc"        # C compiler 
  pcxx        = "mpicxx"       # C++ compiler 
  pfc         = "mpif90"       # Fortran compiler 
  
  blasname    = ""             # BLAS   library
  blaslib     = "-framework Accelerate" # BLAS   library
  lapacklib   = ""             # LAPACK library
  fftwlib     = "-L/opt/homebrew/lib  -lfftw3_omp -lfftw3"     # FFTW   library
  gsl         = "-I/opt/homebrew/include  -L/opt/homebrew/lib -lgsl"  # GSL    library

  f2pylib     = "--f90flags='-openmp '" # adding extra libraries for f2py
  f2pyflag    = "--opt='-O3' " # adding extra options to f2py

  pybind11    = "-undefined dynamic_lookup"
  arflags     = "rc"           # ar flags

  make        = "make"
  def __init__(self, version):
    self.version = version
  def __getattr__(self,key):
    return None
```

--------------------------------

### Windows PowerShell: Run Python and install matplotlib

Source: http://hauleweb.rutgers.edu/tutorials/Tutorial_docker.html

For Windows users, use PowerShell to run Python, install matplotlib, and then execute the plotting script.

```powershell
python
python ../plt_spaght.py MnO.output1 -y-8:8
pip install matplotlib
python ../plt_spaght.py MnO.output1 -y-8:8
```

--------------------------------

### FeSe.indmfi Configuration

Source: http://hauleweb.rutgers.edu/tutorials/Tutorial2a.html

Example content for the FeSe.indmfi file.

```text
#================ # Siginds and crystal-field transformations for correlated orbitals ================
2     5   5       # Number of independent kcix blocks, max dimension, max num-independent-components
1     5   5       # cix-num, dimension, num-independent-components
#---------------- # Independent components are --------------
'z^2' 'x^2-y^2' 'xz' 'yz' 'xy' 
#---------------- # Sigind follows --------------------------
1 0 0 0 0
0 2 0 0 0
0 0 3 0 0
0 0 0 4 0
0 0 0 0 5
#---------------- # Transformation matrix follows -----------
 0.00000000 0.00000000   0.00000000 0.00000000   1.00000000 0.00000000   0.00000000 0.00000000   0.00000000 0.00000000 
 0.70710679 0.00000000   0.00000000 0.00000000   0.00000000 0.00000000   0.00000000 0.00000000   0.70710679 0.00000000 
 0.00000000 0.00000000   0.70710679 0.00000000   0.00000000 0.00000000  -0.70710679 0.00000000   0.00000000 0.00000000 
 0.00000000 0.00000000   0.00000000 0.70710679   0.00000000 0.00000000   0.00000000 0.70710679   0.00000000 0.00000000 
-0.70710679 0.00000000   0.00000000 0.00000000   0.00000000 0.00000000   0.00000000 0.00000000   0.70710679 0.00000000 
```

--------------------------------

### Configure LAPW initialization parameters

Source: http://hauleweb.rutgers.edu/tutorials/TaNi/TutorialTaNi.html

Interactive configuration steps for setting up the LAPW calculation environment.

```text
Enter reduction in %:   0
Use old or new scheme (o/N) : N
Do you want to accept these radii; .... (a/d/r) : a
specify nn-bondlength factor: 2
Ctrl-X-C
continue with sgroup : c
Ctrl-X-C
continue with symmetry : c
Ctrl-X-C
continue with lstart : c
Eventually specify switches for instgen_lapw (or press ENTER): ENTER
SELECT XCPOT: 5
SELECT ENERGY : -6
Ctrl-X-C
continue with kgen : c
Ctrl-X-C
Ctrl-X-C
NUMBER OF K-POINTS : 100
Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift): 1
Ctrl-X-C
continue with dstart or execute kgen again or exit (c/e/x) : c
Ctrl-X-C
do you want to perform a spinpolarized calculation : n
```

--------------------------------

### FeSe.indmfl Configuration

Source: http://hauleweb.rutgers.edu/tutorials/Tutorial2a.html

Example content for the FeSe.indmfl file.

```text
19 44 1 5                             # hybridization band index nemin and nemax, renormalize for interstitials, projection type
1 0.025 0.025 200 -3.000000 1.000000  # matsubara, broadening-corr, broadening-noncorr, nomega, omega_min, omega_max (in eV)
2                                     # number of correlated atoms
1     1   0                           # iatom, nL, locrot
  2   2   1                           # L, qsplit, cix
2     1   0                           # iatom, nL, locrot
  2   2   2                           # L, qsplit, cix
```

--------------------------------

### Initialize Wien2k calculation

Source: http://hauleweb.rutgers.edu/tutorials/Tutorial4.html

Run init_lapw to set up the Wien2k calculation. This is the first step in the manual workflow.

```bash
init_lapw

```

--------------------------------

### sig.inp self-energy input

Source: http://hauleweb.rutgers.edu/tutorials/TaNi/TutorialTaNi.html

Example of the self-energy input file format.

```text
  
# s_oo= [57.2, 57.2, 57.2, 57.2, 57.2, 8.6, 8.6, 8.6, 8.6, 8.6]
#  Edc= [57.2, 57.2, 57.2, 57.2, 57.2, 8.6, 8.6, 8.6, 8.6, 8.6]
   0.031415926535898  0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 
   0.094247779607694  0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 
   0.157079632679490  0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 
   0.219911485751286  0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 
....
```

--------------------------------

### Prepare directories for phonon calculations

Source: http://hauleweb.rutgers.edu/tutorials/Tutorial_phonons.html

Create directories and copy the corresponding structure files for each displacement.

```bash
for i in `seq 1 4`; do mkdir FeSe${i}; cp FeSe.structS-00${i} FeSe${i}/FeSe${i}.struct; done
```

--------------------------------

### Example indmfl Configuration

Source: http://hauleweb.rutgers.edu/tutorials/Tutorial1a.html

Configuration file for DMFT impurity parameters.

```text
5 15 1 5                              # hybridization band index nemin and nemax, renormalize for interstitials, projection type
0 0.025 0.025 200 -3.000000 1.000000  # matsubara, broadening-corr, broadening-noncorr, nomega, omega_min, omega_max (in eV)
1                                     # number of correlated atoms
1     1   0                           # iatom, nL, locrot
  2   7   1                           # L, qsplit, cix
```

--------------------------------

### Initialize and Run DMFT Workflow

Source: http://hauleweb.rutgers.edu/tutorials/tut9/Tutorial9.html

Commands to initialize the project, set up MPI prefixes, run DFT, and execute the DMFT loop.

```bash
$WIEN_DMFT_ROOT/cif2indmf.py -w case.cif >& nohup_init.dat
echo "mpirun -n $NSLOTS" > mpi_prefix.dat
echo "mpirun -n $NSLOTS" > mpi_prefix.dat2
$WIENROOT/init_lapw -b -red 0 -vxc 5 -ecut -7.0  -numk 2000 >> nohup_init.dat
$WIEN_DMFT_ROOT/run_dft.py >> nohup_dft.dat
$WIEN_DMFT_ROOT/init_proj.py  -a >> nohup_init.dat
$WIEN_DMFT_ROOT/szero.py >> nohup_init.dat
$WIEN_DMFT_ROOT/run_dmft.py >& nohup_dmft.dat
```

--------------------------------

### Run init_lapw with interactive inputs for SrVO3

Source: http://hauleweb.rutgers.edu/tutorials/Tutorial1.html

Interactive session for init_lapw. Enter reduction 0, new scheme (N), accept radii (a), nn-bondlength factor 2, then use Ctrl-X-C to continue through sgroup, symmetry, lstart, instgen_lapw (XCPOT=5, ENERGY=-6), kgen (500 k-points, shift=1), and finalize with c and n.

```text

Enter reduction in %:   0
Use old or new scheme (o/N) : N
Do you want to accept these radii; .... (a/d/r) : a
specify nn-bondlength factor: 2
Ctrl-X-C
continue with sgroup : c
Ctrl-X-C
continue with symmetry : c
Ctrl-X-C
continue with lstart : c
specify switches for instgen_lapw (or press ENTER): ENTER
SELECT XCPOT: 5
SELECT ENERGY : -6
Ctrl-X-C
continue with kgen : c
Ctrl-X-C
Ctrl-X-C
NUMBER OF K-POINTS : 500
Shift of k-mesh (0=no, 1=shift) : 1
Ctrl-X-C
c
Ctrl-X-C
n

```

--------------------------------

### f2py Library Configuration

Source: http://hauleweb.rutgers.edu/tutorials/Installation.html

Example of setting f2py library flags.

```python
  f2pylib     = "--f90flags='-openmp ' --opt='-fast'" # adding extra libraries for f2py
```

--------------------------------

### Initialize projections and zero parameters

Source: http://hauleweb.rutgers.edu/tutorials/Tutorial4.html

After generating inputs, run init_proj.py -a to initialize projections and szero.py to set up the zero parameters for the DMFT calculation.

```bash
init_proj.py -a
szero.py

```

--------------------------------

### init_dmft.py output: qsplit options and selection

Source: http://hauleweb.rutgers.edu/tutorials/Tutorial1.html

Displays the qsplit options table and the prompt for selecting the local symmetry. The tutorial chooses qsplit 3 (t2g orbitals) for the V-1 d orbital.

```text
Specify qsplit for each correlated orbital (default = 0):
    Qsplit  Description
------  ------------------------------------------------------------
     0  average GF, non-correlated
     1  |j,mj> basis, no symmetry, except time reversal (-jz=jz)
    -1  |j,mj> basis, no symmetry, not even time reversal (-jz=jz)
     2  real harmonics basis, no symmetry, except spin (up=dn)
    -2  real harmonics basis, no symmetry, not even spin (up=dn)
     3  t2g orbitals 
    -3  eg orbitals
     4  |j,mj>, only l-1/2 and l+1/2
     5  axial symmetry in real harmonics
     6  hexagonal symmetry in real harmonics
     7  cubic symmetry in real harmonics
     8  axial symmetry in real harmonics, up different than down
     9  hexagonal symmetry in real harmonics, up different than down
    10  cubic symmetry in real harmonics, up different then down
    11  |j,mj> basis, non-zero off diagonal elements
    12  real harmonics, non-zero off diagonal elements
    13  J_eff=1/2 basis for 5d ions, non-magnetic with symmetry
    14  J_eff=1/2 basis for 5d ions, no symmetry
------  ------------------------------------------------------------
  1  V-1 d:  3

```

--------------------------------

### OpenMP Flag Configuration

Source: http://hauleweb.rutgers.edu/tutorials/Installation.html

Example of setting the OpenMP flag in the configuration.

```python
ompflag     = "-fopenmp"
```

--------------------------------

### SrVO3 Calculation Output

Source: http://hauleweb.rutgers.edu/tutorials/tut9/Tutorial9.html

Example output showing convergence metrics for SrVO3.

```text
    mu          Vdc            Etot     Ftot+T*Simp     Ftot+T*Simp       n_latt        n_imp      Eimp[0]     Eimp[-1] 
8.661942    15.551639    -8710.159608    -8710.165781    -8710.158820     2.240679     2.237563    -0.085963    -1.448770
```

--------------------------------

### Configure nf0 parameter

Source: http://hauleweb.rutgers.edu/tutorials/Tutorial1a.html

Sets the nominal valence for the starting guess of double-counting.

```json
"nf0"                : [5 ]
```

--------------------------------

### Run dmft_copy.py and params.dat setup

Source: http://hauleweb.rutgers.edu/tutorials/Tutorial1a.html

Command line invocation of the dmft_copy.py script that copies the DFT results from the specified directory to the current DMFT working directory. The params.dat file follows and sets the solver and loop parameters.

```bash
dmft_copy.py <dft_results_directory>
```

```python
solver         =  'CTQMC'   # impurity solver

max_dmft_iterations = 1     # number of iteration of the dmft-loop only
max_lda_iterations  = 100   # number of iteration of the LDA-loop only
finish              = 10,  # number of iterations on the full charge loop (1 = no charge self-consistency).
ntail          =  300      # on imaginary axis, number of points in the tail of the logarithmic mesh.
            # You should probably use 30 or so, but for testing 10 is OK.

cc             =  5e-6

property_btxt   =  5e-6
recomputeEF    =  0
            # Recompute EF  = 0, fixed.


exactDc         =  1
```

--------------------------------

### Initialize spin-orbit with initso

Source: http://hauleweb.rutgers.edu/tutorials/Tutorial3.html

Run initso to initialize spin-orbit coupling for the LAPW calculation.

```bash
initso
```

--------------------------------

### Impurity Moment Output

Source: http://hauleweb.rutgers.edu/tutorials/tut9/Tutorial9.html

Example output showing the calculated moments for different orbitals.

```text
      z^2                 x^2-y^2           xz                 yz                xy
mom=[0.2345946764349459,0.2332270335931207,0.7098984906471872,0.6736290320800302,0.6922923990033716,]
```

--------------------------------

### Iteration Info Output

Source: http://hauleweb.rutgers.edu/tutorials/tut9/Tutorial9.html

Example output from the iteration process showing convergence metrics.

```text
       mu          Vdc            Etot     Ftot+T*Simp     Ftot+T*Simp       n_latt        n_imp      Eimp[0]     Eimp[-1] 
10.803055    18.468704   -77383.390671   -77383.399318   -77383.389914     2.540813     2.543642     0.025545    -1.150281
```

--------------------------------

### init_lapw command line options

Source: http://hauleweb.rutgers.edu/tutorials/Tutorial1a.html

Command-line invocation of init_lapw with options -b, -vxc 13, -ecut -6.0, -rkmax 7, and -numk 500. This is followed by run_lapw, x kgen, and run_lapw -NI to run the WIEN2k calculation.

```bash
init_lapw -b -vxc 13 -ecut -6.0 -rkmax 7 -numk 500 
run_lapw 
x kgen 
run_lapw -NI
```

--------------------------------

### GSL with CBLAS Configuration

Source: http://hauleweb.rutgers.edu/tutorials/Installation.html

Example of setting the GSL library path including CBLAS.

```python
  gsl         = "-lgslcblas -lgsl"     # GSL    library 
```

--------------------------------

### init_dmft.py qsplit options and selection

Source: http://hauleweb.rutgers.edu/tutorials/Tutorial1a.html

Prompt from init_dmft.py showing the qsplit options and the user's selection of 7 for cubic symmetry in real harmonics.

```text
Specify qsplit for each correlated orbital (default = 0):
    Qsplit  Description
------  ------------------------------------------------------------
     0  average GF, non-correlated
     1  |j,mj> basis, no symmetry, except time reversal (-jz=jz)
    -1  |j,mj> basis, no symmetry, not even time reversal (-jz=jz)
     2  real harmonics basis, no symmetry, except spin (up=dn)
    -2  real harmonics basis, no symmetry, not even spin (up=dn)
     3  t2g orbitals 
    -3  eg orbitals
     4  |j,mj>, only l-1/2 and l+1/2
     5  axial symmetry in real harmonics
     6  hexagonal symmetry in real harmonics
     7  cubic symmetry in real harmonics
     8  axial symmetry in real harmonics, up different than down
     9  hexagonal symmetry in real harmonics, up different than down
    10  cubic symmetry in real harmonics, up different then down
    11  |j,mj> basis, non-zero off diagonal elements
    12  real harmonics, non-zero off diagonal elements
    13  J_eff=1/2 basis for 5d ions, non-magnetic with symmetry
    14  J_eff=1/2 basis for 5d ions, no symmetry
------  ------------------------------------------------------------
  1  Mn-1 d:  7
```
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