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dmftproj: add option to specify band indices 

This adds another option and a mode flag in dmftproj:
 * third value in window line defines now the mode
 * new option to provide an energy window where all
   bands which are within the window (at least at one k-point)
   are taken into account for the projectors.
 * updates to documention to reflects those changes
This commit is contained in:
Manuel Zingl 2020-05-19 22:42:40 -04:00 committed by Alexander Hampel
parent 1323ccbe65
commit b971ff088d
6 changed files with 229 additions and 60 deletions
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3
doc/ChangeLog.md
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@ -8,6 +8,7 @@ DFTTools Version 3.0.0 is a major release that
* is now aligned with the general [app4triqs](https://github.com/TRIQS/app4triqs) application skeleton
* brings a major rework of the VASP interface, including thorough documentation, tutorials, a new Hamiltonian mode, the option to select bands instead of an energy window, and many small bugfixes.
* brings a major update of the block structure functionalities especially for SOC calculations, with detailed documentation and tutorials. Allows more control over the block structure coming from DFT, cutting out certain orbitals or throwing away off-diagonal elements when preparing input for the solver.
* New option in dmftproj to select the projection window using band indices instead of energie
Restructuring
-------------
@ -65,7 +66,7 @@ other changes:
Thanks to all commit-contributors (in alphabetical order):
Markus Aichhorn, Alexander Hampel, Oleg Peil, Hermann Schnait, Malte Schueler, Nils Wentzell, Manuel Zingl
Markus Aichhorn, Alexander Hampel, Gernot Kraberger, Oleg Peil, Hermann Schnait, Malte Schueler, Nils Wentzell, Manuel Zingl
Version 2.2.1

27
doc/guide/conv_wien2k.rst
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@ -68,9 +68,30 @@ is given by the following 3 to 5 lines:
These lines have to be repeated for each inequivalent atom.
The last line gives the energy window, relative to the Fermi energy,
that is used for the projective Wannier functions. Note that, in
accordance with Wien2k, we give energies in Rydberg units!
The last line gives the lower and upper limit of the energy window,
relative to the Fermi energy, which is used for the projective Wannier functions.
Note that, in accordance with Wien2k, we give energies in Rydberg units!
The third number is an optional flag to switch between different modes:
#. 0: The projectors are constructed for the given energy window. The number
of bands within the window is usually different at each k-point which
will be reflected by the projectors, too. This is the default mode
which is also used if no mode flag is provided.
#. 1: The lowest and highest band indices within the given energy window
are calculated. The resulting indices are used at all k-points.
Bands which fall within the window only in some parts of the Brillouin zone
are fully taken into account. Keep in mind that a different set of k-points
or the -band option can change the lower or upper index. This can be avoided
by using mode 2.
#. 2: In this mode the first two values of the line are interpreted as lower
and upper band indices to be included in the projective subspace. For example,
if the line reads `21 23 2`, bands number 21, 22 and 23 are included at all
k-points. For SrVO3 this corresponds to the t2g bands around the Fermi energy.
The lowest possible index is 1. Note that the indices need to be provided as integer.
In all modes the used energy range, i.e. band range, is printed to the
:program:`dmftproj` output.
After setting up the :file:`case.indmftpr` input file, you run:

2
doc/tutorials/images_scripts/SrVO3.indmftpr
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@ -12,4 +12,4 @@ cubic ! choice of angular harmonics
complex ! choice of angular harmonics
1 1 0 0 ! l included for each sort
0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
-0.11 0.14
-0.11 0.14 0 ! lower energy window limit, upper energy window limit, mode (0,1,2)

178
fortran/dmftproj/dmftproj.f
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@ -48,7 +48,7 @@ C
INTEGER, DIMENSION(:,:), ALLOCATABLE :: lnreps
INTEGER, DIMENSION(:,:,:), ALLOCATABLE :: correps
INTEGER :: isrt, ie, l, m, isym, jatom
INTEGER :: lm, ik, ilo, ib, iatom, imu
INTEGER :: lm, ik, ilo, ib, iatom, imu, io
INTEGER :: idum, i1, i2
INTEGER :: m1, m2, lm1, lm2
INTEGER :: is, irep, nbrep
@ -57,6 +57,7 @@ C
LOGICAL :: ifcorr
REAL(KIND=8) :: fdum, rtetr
REAL(KIND=8),PARAMETER :: Elarge=1d6
character(len=120) line
C ================================
C Processing of the command line :
C ================================
@ -146,7 +147,7 @@ C With SO, the number of ireps must not exceed 2*(2*l+1).
WRITE(buf,'(a)')'END OF THE PRGM'
CALL printout(0)
STOP
END IF
ENDIF
ELSE
C Without SO, the number of ireps must not exceed (2*l+1).
IF(lnreps(l,isrt).gt.(2*l+1)) THEN
@ -157,7 +158,7 @@ C Without SO, the number of ireps must not exceed (2*l+1).
WRITE(buf,'(a)')'END OF THE PRGM'
CALL printout(0)
STOP
END IF
ENDIF
ENDIF
C ---------------------------------------------------------------------------------------
C
@ -177,24 +178,83 @@ C lsort = index for each orbital (0 : not include / 1 : include / 2 : correlated
C lnreps = number of irreducible representations for each orbital, table from 0 to lmax, from 1 to nsort (temporary variables)
C correps = index for each irreducible representations of the correlated orbital, table from 1 to lnreps(l,isrt), from 0 to lmax, from 1 to nsort (temporary variable)
C ifSOflag = table of correspondance isort -> optionSO (1 or 0). Only used for isort with correlated orbitals
READ(iuinp,*) e_bot,e_top
C e_bot, e_top : lower and upper limits of the energy window
READ(iuinp,'(A)',iostat=io) line
C Try reading the energies/bandindices and the proj_mode
READ(line,*,iostat=io) e_bot, e_top, proj_mode
C If it fails we know that we are dealing with an older version of the indmftpr file
C with only 2 values on the window line. proj_mode = 0.
IF(io.ne.0) THEN
proj_mode = 0
READ(line,*,iostat=io) e_bot, e_top
IF(io.ne.0) THEN
WRITE(buf,'(a,a)')' The energy window line',
& ' is ill-defined.'
CALL printout(0)
STOP
WRITE(buf,'(a)')'END OF THE PRGM'
ENDIF
ENDIF
C ---------------------------------------------------------------------------------------
C proj_mode:
C 0: use energy window for projection
C 1: use all band indices present in the given energy window
C (same number of bands at all kpoints)
C 2: use given band indices (same number of bands at all kpoints)
C ---------------------------------------------------------------------------------------
C ---------------------------------------------------------------------------------------
C e_bot, e_top : lower/upper energy limits of window (used in mode 0)
C b_bot, b_top : lower/upper band index of window (used in mode 2)
C In mode 1 e_bot/e_top are provided in the input file and then
C translated into b_bot/b_top
C ---------------------------------------------------------------------------------------
C
C ---------------------------------------------------------------------------------------
C Interruption of the prgm if the energy window is not well-defined.
C -------------------------
C Interruption of the prgm if the energy/band window or proj_mode is not well-defined.
C ---------------------------------------------------------------------------------------
C
IF(e_bot.gt.e_top) THEN
IF((proj_mode.lt.0) .or. (proj_mode.gt.2)) THEN
WRITE(buf,'(a,a)')' The energy window mode (3rd value)',
& ' must be 0,1 or 2.'
CALL printout(0)
WRITE(buf,'(a)')'END OF THE PRGM'
CALL printout(0)
STOP
ENDIF
IF(proj_mode==0) THEN
b_bot = 0
b_top = 0
ELSEIF(proj_mode==1) THEN
b_bot = 1e3
b_top = 1
ELSEIF(proj_mode==2) THEN
b_bot = INT(e_bot)
b_top = INT(e_top)
e_bot = 0.0
e_top = 0.0
ENDIF
IF((proj_mode.lt.2) .and. (e_bot.gt.e_top)) THEN
WRITE(buf,'(a,a)')' The energy window ',
& ' is ill-defined.'
CALL printout(0)
WRITE(buf,'(a)')'END OF THE PRGM'
CALL printout(0)
STOP
END IF
C ---------------------------------------------------------------------------------------
C
C =====================================================================
ENDIF
IF((proj_mode==2) .and. (b_bot.gt.b_top)) THEN
WRITE(buf,'(a,a)')' The k-point index window ',
& ' is ill-defined.'
CALL printout(0)
WRITE(buf,'(a)')'END OF THE PRGM'
CALL printout(0)
STOP
ENDIF
C Writing in the output file case.outdmftpr the previous informations :
C =====================================================================
WRITE(buf,'(a,a)')'Welcome in DMFTPROJ: ',
@ -371,13 +431,6 @@ C the field crorb%ifSOflag = boolean (if SO are used or not)
ENDDO ! End of the l loop
ENDDO ! End of the isrt loop
C
C Printing the size of the Energy window
CALL printout(0)
WRITE(buf,'(2(a,f10.5),a)')
& 'The Eigenstates are projected in an energy window from ',
& e_bot,' Ry to ',e_top,' Ry around the Fermi level.'
CALL printout(1)
C
C =======================================================================================
C Reading of the transformation matrices from the complex to the required angular basis :
C =======================================================================================
@ -556,7 +609,7 @@ C
WRITE(buf,'(a)')'END OF THE PRGM'
CALL printout(0)
STOP
END IF
ENDIF
C ---------------------------------------------------------------------------------------
C
C It is assumed in the following that nLO is 0 or 1.
@ -644,6 +697,49 @@ C Printing in the file case.outdmftpr the fermi level (in Rydberg)
& 'with respect to this value. (E_Fermi is now 0 Ry)'
CALL printout(1)
C
C ---------------------------------------------------------------------------------------
C If proj_mode=1 find now the lowest and highes band index
C ---------------------------------------------------------------------------------------
C
IF(proj_mode==1) THEN
DO is=1,ns
DO ik=1,nk
DO ib=kp(ik,is)%nbmin,kp(ik,is)%nbmax
IF(kp(ik,is)%eband(ib) > e_bot.AND.
& kp(ik,is)%eband(ib).LE.e_top) THEN
IF(ib.gt.b_top) THEN
b_top = ib
ENDIF
IF(ib.lt.b_bot) THEN
b_bot = ib
ENDIF
ENDIF
ENDDO ! End of the ib loop
ENDDO ! End of the ik loop
ENDDO ! End of the is loop
e_top = 0.0
e_bot = 0.0
ENDIF
C ---------------------------------------------------------------------------------------
C Printing the size of the Energy window
C ---------------------------------------------------------------------------------------
CALL printout(0)
IF(proj_mode==0) THEN
WRITE(buf,'(2(a,f10.5),a)')
& 'The Eigenstates are projected in an energy window from ',
& e_bot,' Ry to ',e_top,' Ry around the Fermi level.'
ELSEIF(proj_mode==1) THEN
WRITE(buf,'(a,2(a,i3),a)')
& 'The Eigenstates are projected for the band indices from ',
& 'band Nr. ', b_bot,' to ',b_top,'.'
ELSEIF(proj_mode==2) THEN
WRITE(buf,'(a,2(a,i3),a)')
& 'The Eigenstates are projected for the band indices from ',
& 'band Nr. ',b_bot,' to ',b_top,'.'
ENDIF
CALL printout(1)
C
C ==============================================================
C Computation of the density matrices up to the Fermi level Ef :
@ -657,7 +753,11 @@ C
C ----------------------------------------
C Setting up the projections for all bands
C ----------------------------------------
CALL set_projections(-Elarge,Elarge)
IF(proj_mode==0) THEN
CALL set_projections(-Elarge,Elarge)
ELSE
CALL set_projections(1d0,1d6)
ENDIF
C Elarge is an energy variable equal to 1.d6 Rydberg (very large !!!)
@ -675,21 +775,31 @@ C
C The calculation of Wannier projectors is performed only if correlated orbitals are included.
IF(ncrorb.NE.0) THEN
C
C =====================================================================
C Computation of the charge below the lower limit e_bot of the window :
C =====================================================================
C ==========================================================================
C Computation of the charge below the lower limit e_bot/b_bot of the window :
C ==========================================================================
C
WRITE(buf,'(a)')'======================================='
CALL printout(0)
WRITE(buf,'(a,a,f10.5,a)')'Computation of the total ',
IF(proj_mode==0) THEN
WRITE(buf,'(a,a,f10.5,a)')'Computation of the total ',
& 'Charge below the lower limit of the energy window :',
& e_bot,' Ry'
ELSE
WRITE(buf,'(a,a,i3)')'Computation of the total ',
& 'Charge below the lower band index Nr. ', b_bot
ENDIF
CALL printout(1)
C
C ----------------------------------------
C Setting up the projections for all bands
C ----------------------------------------
CALL set_projections(-Elarge,e_bot)
IF(proj_mode==0) THEN
CALL set_projections(-Elarge,e_bot)
ELSE
C set_projections expects REAL(8)
CALL set_projections(1d0,REAL(b_bot-1,8))
ENDIF
C
C ---------------------------------------------------------
C Computation of the density matrices and the total charges
@ -698,7 +808,7 @@ C
IF(.NOT.ifBAND) CALL density(.FAlSE.,.FALSE.,qtot,.FALSE.)
C A simple point integration is used.
C The computation is performed for all the included orbitals.
C qtot is the total charge density below e_bot.
C qtot is the total charge density below e_bot/b_bot.
C Nothing will be printed in the file case.outdmftpr apart from the total charge qtot.
C
C
@ -708,15 +818,25 @@ C ============================================================
C
WRITE(buf,'(a)')'======================================='
CALL printout(0)
WRITE(buf,'(a,a,a,f10.5,a,f10.5,a)')'Computation of the ',
IF(proj_mode==0) THEN
WRITE(buf,'(a,a,a,f10.5,a,f10.5,a)')'Computation of the ',
& 'Occupancies and Density Matrices in the desired ',
& 'energy window [ ',e_bot,'; ',e_top,']'
ELSE
WRITE(buf,'(a,a,a,i3,a,i3,a)')'Computation of the ',
& 'Occupancies and Density Matrices in the desired ',
& 'band range [ ',b_bot,'; ',b_top,']'
ENDIF
CALL printout(1)
C
C ----------------------------------------
C Setting up the projections for all bands
C ----------------------------------------
CALL set_projections(e_bot,e_top)
IF(proj_mode==0) THEN
CALL set_projections(e_bot,e_top)
ELSE
CALL set_projections(REAL(b_bot,8),REAL(b_top,8))
ENDIF
C
C ------------------------------------------------------------------------------
C Orthonormalization of the projectors for correlated orbitals P(icrorb,ik,is) :

2
fortran/dmftproj/modules.f
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@ -68,10 +68,12 @@ C & '/workpmc/martins/DMFTprojectors/newDMFTproj'
INTEGER, DIMENSION(:,:), ALLOCATABLE :: lsort
INTEGER, DIMENSION(:), ALLOCATABLE :: ifSOflag
INTEGER, DIMENSION(:), ALLOCATABLE :: timeflag
INTEGER :: b_bot, b_top, proj_mode
LOGICAL :: ifSO, ifSP, ifBAND
LOGICAL, DIMENSION(:), ALLOCATABLE :: notinclude
REAL(KIND=8) :: eferm
REAL(KIND=8) :: e_bot, e_top
REAL(KIND=8), PARAMETER :: PI=3.1415926535898d0
C New type structure basistrans
TYPE deftrans

77
fortran/dmftproj/set_projections.f
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@ -24,7 +24,9 @@ c *****************************************************************************/
C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
C %% %%
C %% This subroutine sets up the projection matrices in the energy %%
C %% window [e1,e2].Two types of projection can be defined : %%
C %% window [e1,e2]. If proj_mode is 1 or 2 then e1 and e2 are not %%
C %% energies, but directly used as band indices. %%
C %% Two types of projection can be defined : %%
C %% - The projectors <u_orb|ik,ib,is> for the correlated orbital %%
C %% only. (orb = iatom,is,m) %%
C %% (They are stored in the table pr_crorb) %%
@ -60,48 +62,71 @@ C
C
C
C ======================================================================
C Selection of the bands which lie in the chosen energy window [e1;e2] :
C Selection of the bands which lie in the chosen energy window [e1;e2]
C or if proj_mode = [1,2] e1 and e2 are directly used as band indices:
C ======================================================================
C
kp(:,:)%included=.FALSE.
IF(proj_mode.gt.0) THEN
C The same number of bands are included at each k-point
kp(:,:)%included=.TRUE.
C Use directly e1 and e2 as band indices. Set to nbmin or
C nbmax if too small or too large
DO is=1,ns
DO ik=1,nk
IF(e1 > kp(ik,is)%nbmin) THEN
kp(ik,is)%nb_bot=INT(e1)
ELSE
kp(ik,is)%nb_bot=kp(ik,is)%nbmin
ENDIF
IF(e2 < kp(ik,is)%nbmax) THEN
kp(ik,is)%nb_top=INT(e2)
ELSE
kp(ik,is)%nb_top=kp(ik,is)%nbmax
ENDIF
ENDDO
ENDDO
ELSE
kp(:,:)%included=.FALSE.
C the field kp%included = boolean which is .TRUE. when there is at least one band
C at this k-point whose energy eignevalue is in the energy window.
DO is=1,ns
DO ik=1,nk
included=.FALSE.
DO ib=kp(ik,is)%nbmin,kp(ik,is)%nbmax
IF(.NOT.included.AND.kp(ik,is)%eband(ib) > e1.AND.
DO is=1,ns
DO ik=1,nk
included=.FALSE.
DO ib=kp(ik,is)%nbmin,kp(ik,is)%nbmax
IF(.NOT.included.AND.kp(ik,is)%eband(ib) > e1.AND.
& kp(ik,is)%eband(ib).LE.e2) THEN
C If the energy eigenvalue E of the band ib at the k-point ik is such that e1 < E =< e2,
C then all the band with ib1>ib must be "included" in the computation and kp%nb_bot is initialized at the value ib.
included=.TRUE.
kp(ik,is)%nb_bot=ib
ELSEIF(included.AND.kp(ik,is)%eband(ib) > e2) THEN
included=.TRUE.
kp(ik,is)%nb_bot=ib
ELSEIF(included.AND.kp(ik,is)%eband(ib) > e2) THEN
C If the energy eigenvalue E of the current band ib at the k-point ik is such that E > e2 and all the previous
C band are "included", then the field kp%included = .TRUE. and kp%nb_top = ib-1 (the index of the previous band)
kp(ik,is)%nb_top=ib-1
kp(ik,is)%included=.TRUE.
EXIT
kp(ik,is)%nb_top=ib-1
kp(ik,is)%included=.TRUE.
EXIT
C The loop on the band ib is stopped, since all the bands after ib have an energy > that of ib.
ELSEIF(ib==kp(ik,is)%nbmax.AND.kp(ik,is)%eband(ib)
ELSEIF(ib==kp(ik,is)%nbmax.AND.kp(ik,is)%eband(ib)
& > e1.AND.kp(ik,is)%eband(ib).LE.e2) THEN
C If the energy eigenvalue E of the last band ib=kp%nbmax at the k-point ik is such that e1 < E =< e2 and all the
C previous bands are "included", then the band ib must be "included" and kp%nb_bot is initialized at the value kp%nbmax.
kp(ik,is)%nb_top=ib
kp(ik,is)%included=.TRUE.
ENDIF
kp(ik,is)%nb_top=ib
kp(ik,is)%included=.TRUE.
ENDIF
C If the eigenvalues of the bands at the k-point ik are < e1 and included=.FALSE.
C of if the eigenvalues of the bands at the k-point ik are in the energy window [e1,e2] and included=.TRUE.,
C nothing is done...
ENDDO ! End of the ib loop
ENDDO ! End of the ib loop
C If all the eigenvalues of the bands at the k-point ik are not in the window,
C then kp%included remains at the value .FALSE. and the field kp%nb_top and kp%nb_bot are set to 0.
IF (.not.kp(ik,is)%included) THEN
kp(ik,is)%nb_bot=0
kp(ik,is)%nb_top=0
ENDIF
ENDDO ! End of the ik loop
ENDDO ! End of the is loop
C then kp%included remains at the value .FALSE. and the field kp%nb_top and kp%nb_bot are set to 0
IF (.not.kp(ik,is)%included) THEN
kp(ik,is)%nb_bot=0
kp(ik,is)%nb_top=0
ENDIF
ENDDO ! End of the ik loop
ENDDO ! End of the is loop
ENDIF
C ---------------------------------------------------------------------------------------
C Checking of the input files if spin-polarized inputs and SO is taken into account:
C There should not be any difference between up and dn limits for each k-point.