Commit 1583ab14 authored by Gregor Michalicek's avatar Gregor Michalicek

Some development for RDMFT

parent 8300a407
...@@ -141,7 +141,7 @@ CONTAINS ...@@ -141,7 +141,7 @@ CONTAINS
stars,cell,sphhar,atoms,ud,td,v,lapw,l_real,smat,hmat) stars,cell,sphhar,atoms,ud,td,v,lapw,l_real,smat,hmat)
CALL timestop("Setup of H&S matrices") CALL timestop("Setup of H&S matrices")
IF(hybrid%l_hybrid) THEN IF(hybrid%l_hybrid.OR.input%l_rdmft) THEN
DO i = 1, hmat%matsize1 DO i = 1, hmat%matsize1
DO j = 1, i DO j = 1, i
...@@ -160,6 +160,9 @@ CONTAINS ...@@ -160,6 +160,9 @@ CONTAINS
! Write overlap matrix smat to direct access file olap ! Write overlap matrix smat to direct access file olap
print *,"Wrong overlap matrix used, fix this later" print *,"Wrong overlap matrix used, fix this later"
CALL write_olap(smat,(jsp-1)*kpts%nkpt+nk) ! Note: At this moment this only works without MPI parallelization CALL write_olap(smat,(jsp-1)*kpts%nkpt+nk) ! Note: At this moment this only works without MPI parallelization
END IF ! hybrid%l_hybrid.OR.input%l_rdmft
IF(hybrid%l_hybrid) THEN
PRINT *,"TODO" PRINT *,"TODO"
! STOP "TODO" ! STOP "TODO"
PRINT *,"BASIS:", lapw%nv(jsp), atoms%nlotot PRINT *,"BASIS:", lapw%nv(jsp), atoms%nlotot
......
...@@ -57,6 +57,7 @@ CONTAINS ...@@ -57,6 +57,7 @@ CONTAINS
USE m_juDFT_time USE m_juDFT_time
USE m_calc_hybrid USE m_calc_hybrid
USE m_rdmft USE m_rdmft
USE m_io_hybrid
USE m_wann_optional USE m_wann_optional
USE m_wannier USE m_wannier
USE m_bs_comfort USE m_bs_comfort
...@@ -214,6 +215,10 @@ CONTAINS ...@@ -214,6 +215,10 @@ CONTAINS
iter = 0 iter = 0
END IF END IF
ENDIF ENDIF
!RDMFT
IF(input%l_rdmft) THEN
CALL open_hybrid_io1(DIMENSION,sym%invs)
END IF
CALL reset_eig(eig_id,noco%l_soc) ! This has to be placed after the calc_hybrid call but before eigen CALL reset_eig(eig_id,noco%l_soc) ! This has to be placed after the calc_hybrid call but before eigen
...@@ -349,7 +354,7 @@ CONTAINS ...@@ -349,7 +354,7 @@ CONTAINS
SELECT TYPE(xcpot) SELECT TYPE(xcpot)
TYPE IS(t_xcpot_inbuild) TYPE IS(t_xcpot_inbuild)
CALL rdmft(eig_id,mpi,input,kpts,banddos,sliceplot,cell,atoms,enpara,stars,vacuum,dimension,& CALL rdmft(eig_id,mpi,input,kpts,banddos,sliceplot,cell,atoms,enpara,stars,vacuum,dimension,&
sphhar,sym,field,vTot,oneD,noco,xcpot,hybrid,results,coreSpecInput,archiveType,outDen) sphhar,sym,field,vTot,vCoul,oneD,noco,xcpot,hybrid,results,coreSpecInput,archiveType,outDen)
END SELECT END SELECT
END IF END IF
......
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...@@ -498,11 +498,17 @@ SUBROUTINE cdnvalJob_init(thisCdnvalJob,mpi,input,kpts,noco,results,jspin,slicep ...@@ -498,11 +498,17 @@ SUBROUTINE cdnvalJob_init(thisCdnvalJob,mpi,input,kpts,noco,results,jspin,slicep
! determine bands to be used for each k point, MPI process ! determine bands to be used for each k point, MPI process
DO ikpt = thisCdnvalJob%ikptStart, kpts%nkpt, thisCdnvalJob%ikptIncrement DO ikpt = thisCdnvalJob%ikptStart, kpts%nkpt, thisCdnvalJob%ikptIncrement
DO iBand = 1,results%neig(ikpt,jsp) iBand = results%neig(ikpt,jsp)
IF ((results%w_iks(iBand,ikpt,jsp).GE.1.e-8).OR.input%pallst) THEN DO WHILE (results%w_iks(iBand,ikpt,jsp).LT.1.e-8)
thisCdnvalJob%noccbd(ikpt) = thisCdnvalJob%noccbd(ikpt) + 1 iBand = iBand - 1
END IF
END DO END DO
thisCdnvalJob%noccbd(ikpt) = iBand
! DO iBand = 1,results%neig(ikpt,jsp)
! IF ((results%w_iks(iBand,ikpt,jsp).GE.1.e-8).OR.input%pallst) THEN
! thisCdnvalJob%noccbd(ikpt) = thisCdnvalJob%noccbd(ikpt) + 1
! END IF
! END DO
IF(PRESENT(banddos)) THEN IF(PRESENT(banddos)) THEN
IF (banddos%dos) thisCdnvalJob%noccbd(ikpt) = results%neig(ikpt,jsp) IF (banddos%dos) thisCdnvalJob%noccbd(ikpt) = results%neig(ikpt,jsp)
......
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