scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

fix numbers of elements for Hubbard_m 

we write only from 1 to 2*l + 1 instead of 1 t 2*hub_lmax +1
same thing, mutatis mutandis, for noncolinear
This commit is contained in:
Pietro Delugas 2025-06-23 15:55:55 +02:00
parent 32c6cef2d1
commit 080d2d16b0
2 changed files with 7 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
Modules/qexsd_copy.f90
View File

@ -462,10 +462,10 @@ CONTAINS
Hubbard_l(isp) = hu_l
objldim = dft_obj%dftU%Hubbard_Um(ihub)%size
IF (objldim == 2*hu_l + 1) THEN
Hubbard_Um(:,ispin,isp) = dft_obj%dftU%Hubbard_Um(ihub)%HubbardM
Hubbard_Um(1:2*hu_l+1,ispin,isp) = dft_obj%dftU%Hubbard_Um(ihub)%HubbardM
ELSE IF (objldim == 2*(2*hu_l +1)) THEN
Hubbard_Um(:,1,isp) = dft_obj%dftU%Hubbard_Um(ihub)%HubbardM(1:2*hu_l+1)
Hubbard_Um(:,2,isp) = dft_obj%dftU%Hubbard_Um(ihub)%HubbardM(2*hu_l+2:4*hu_l+2)
Hubbard_Um(1:2*hu_l+1,1,isp) = dft_obj%dftU%Hubbard_Um(ihub)%HubbardM(1:2*hu_l+1)
Hubbard_Um(1:2*hu_l+1,2,isp) = dft_obj%dftU%Hubbard_Um(ihub)%HubbardM(2*hu_l+2:4*hu_l+2)
ELSE
call errore("qexsd_copy_dft:", &
"size of Hubbard_Um element not compatible with label",1)

6
Modules/qexsd_init.f90
View File

@ -578,7 +578,7 @@ CONTAINS
type(hubbardM_type),allocatable :: objs(:)
character(len=*) :: labs(:), tag
!
integer :: nhubm, ihubm,nt, nspin, msize, it, ispin, nhubmtot, iobj
integer :: nhubm, ihubm,nt, nspin, msize, it, ispin, nhubmtot, iobj, ldim
integer, allocatable :: packdati(:),channels_per_specimen(:),hubm(:)
real(dp) :: uvalue
!
@ -599,12 +599,14 @@ CONTAINS
!
do ihubm = 1, nhubm
it = packdati(ihubm)
ldim = 2 * l(it) + 1
if (noncolin ) ldim = 2 * ldim
iobj = 1
if (ihubm .gt. 1) iobj = iobj + sum(channels_per_specimen(1:ihubm-1))
do ispin = 1, nspin
if (ANY(dati(:,ispin,ihubm)/=0.0_DP)) THEN
call qes_init(objs(iobj), TRIM(tag), TRIM(species(it)),TRIM(labs(it)), ispin, &
HubbardM = dati(:,ispin, ihubm))
HubbardM = dati(1:ldim,ispin, ihubm))
if (nspin == 1) objs(iobj)%spin_ispresent = .FALSE.
iobj = iobj + 1
end if