Commit 664d25d9 by 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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