Commit 664d25d9 authored by Gregor Michalicek's avatar Gregor Michalicek

Replace broyden2 by broyden agein until the problem with continuous restart...

Replace broyden2 by broyden agein until the problem with continuous restart are understood and solved
parent 61c537fd
...@@ -160,17 +160,17 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,& ...@@ -160,17 +160,17 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
IF (input%imix.EQ.0) THEN IF (input%imix.EQ.0) THEN
CALL stmix(atoms,input,noco, nmap,nmaph,fsm, sm) CALL stmix(atoms,input,noco, nmap,nmaph,fsm, sm)
ELSE ELSE
! CALL broyden(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,& CALL broyden(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,&
! hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm) hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm)
! Replace the broyden call above by the commented metric and broyden2 calls ! Replace the broyden call above by the commented metric and broyden2 calls
! below to switch on the continuous restart of the Broyden method. ! below to switch on the continuous restart of the Broyden method.
! Apply metric w to sm and store in smMet: w |sm> ! Apply metric w to sm and store in smMet: w |sm>
CALL metric(cell,atoms,vacuum,sphhar,input,noco,stars,sym,oneD,& ! CALL metric(cell,atoms,vacuum,sphhar,input,noco,stars,sym,oneD,&
mmap,nmaph,mapmt,mapvac2,sm,smMet,l_pot) ! mmap,nmaph,mapmt,mapvac2,sm,smMet,l_pot)
!
CALL broyden2(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,& ! CALL broyden2(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,&
hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm,fmMet,smMet) ! hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm,fmMet,smMet)
END IF END IF
!initiatlize mixed density and extract it with brysh2 call !initiatlize mixed density and extract it with brysh2 call
......
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