Skip to content

GitLab

IffGit has a new shared runner for building Docker images in GitLab CI. Visit https://iffgit.fz-juelich.de/examples/ci-docker-in-docker for more details.

Commit b0a2ce51 authored by Uliana Alekseeva's avatar Uliana Alekseeva
Browse files

The mpi variable added in the cdntot subroutine

parent e9f9a1ea
Hide whitespace changes
Inline Side-by-side
Showing with 17 additions and 14 deletions
cdn/cdntot.f90
View file @ b0a2ce51
......@@ -4,7 +4,7 @@ MODULE m_cdntot
! vacuum, and mt regions c.l.fu
! ********************************************************
CONTAINS
SUBROUTINE cdntot(stars,atoms,sym,vacuum,input,cell,oneD,&
SUBROUTINE cdntot(mpi,stars,atoms,sym,vacuum,input,cell,oneD,&
den,l_printData,qtot,qistot)
USE m_intgr, ONLY : intgr3
......@@ -18,6 +18,7 @@ CONTAINS
IMPLICIT NONE
! .. Scalar Arguments ..
TYPE(t_mpi),INTENT(IN) :: mpi
TYPE(t_stars),INTENT(IN) :: stars
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_sym),INTENT(IN) :: sym
......
global/qfix.f90
View file @ b0a2ce51
......@@ -11,7 +11,7 @@ MODULE m_qfix
! qfix file no longer supported!
CONTAINS
SUBROUTINE qfix(stars,atoms,sym,vacuum,sphhar,input,cell,oneD,&
SUBROUTINE qfix(mpi,stars,atoms,sym,vacuum,sphhar,input,cell,oneD,&
den,l_noco,l_printData,force_fix,fix)
USE m_types
......@@ -20,6 +20,7 @@ CONTAINS
IMPLICIT NONE
! .. Scalar Arguments ..
TYPE(t_mpi),INTENT(IN) :: mpi
TYPE(t_stars),INTENT(IN) :: stars
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_sym),INTENT(IN) :: sym
......@@ -51,7 +52,7 @@ CONTAINS
! qfix==0 means no qfix was given in inp.xml.
! In this case do nothing except when forced to fix!
CALL cdntot(stars,atoms,sym,vacuum,input,cell,oneD,den,.TRUE.,qtot,qis)
CALL cdntot(mpi,stars,atoms,sym,vacuum,input,cell,oneD,den,.TRUE.,qtot,qis)
!The total nucleii charge
zc=SUM(atoms%neq(:)*atoms%zatom(:))
......@@ -92,7 +93,7 @@ CONTAINS
IF (ABS(fix-1.0)<1.E-6) RETURN !no second calculation of cdntot as nothing was fixed
CALL openXMLElementNoAttributes('fixedCharges')
CALL cdntot(stars,atoms,sym,vacuum,input,cell,oneD,den,l_printData,qtot,qis)
CALL cdntot(mpi,stars,atoms,sym,vacuum,input,cell,oneD,den,l_printData,qtot,qis)
CALL closeXMLElement('fixedCharges')
IF (fix>1.1) CALL juDFT_WARN("You lost too much charge")
......
main/cdngen.F90
View file @ b0a2ce51
......@@ -137,7 +137,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
IF (vacuum%nstm.EQ.3) CALL juDFT_end("VACWAVE OK",mpi%irank)
IF (mpi%irank.EQ.0) THEN
CALL cdntot(stars,atoms,sym,vacuum,input,cell,oneD,outDen,.TRUE.,qtot,dummy)
CALL cdntot(mpi,stars,atoms,sym,vacuum,input,cell,oneD,outDen,.TRUE.,qtot,dummy)
CALL closeXMLElement('valenceDensity')
END IF ! mpi%irank = 0
......@@ -158,7 +158,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
IF (mpi%irank.EQ.0) THEN
CALL openXMLElementNoAttributes('allElectronCharges')
CALL qfix(stars,atoms,sym,vacuum,sphhar,input,cell,oneD,outDen,noco%l_noco,.TRUE.,.true.,fix)
CALL qfix(mpi,stars,atoms,sym,vacuum,sphhar,input,cell,oneD,outDen,noco%l_noco,.TRUE.,.true.,fix)
CALL closeXMLElement('allElectronCharges')
IF (input%jspins.EQ.2) THEN
......
main/fleur.F90
View file @ b0a2ce51
......@@ -148,7 +148,7 @@ CONTAINS
CALL readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
0,results%ef,l_qfix,inDen)
CALL timestart("Qfix")
CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD,inDen,noco%l_noco,.FALSE.,.false.,fix)
CALL qfix(mpi,stars,atoms,sym,vacuum, sphhar,input,cell,oneD,inDen,noco%l_noco,.FALSE.,.false.,fix)
CALL timestop("Qfix")
CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
0,-1.0,results%ef,.FALSE.,inDen)
......
main/mix.F90
View file @ b0a2ce51
......@@ -265,7 +265,7 @@ contains
if( input%jspins == 2 ) call resDen%ChargeAndMagnetisationToSpins()
! fix the preconditioned density
call outDen%addPotDen( resDen, inDen )
call qfix( stars, atoms, sym, vacuum, sphhar, input, cell, oneD, outDen, noco%l_noco, .false., .true., fix )
call qfix(mpi,stars, atoms, sym, vacuum, sphhar, input, cell, oneD, outDen, noco%l_noco, .false., .true., fix )
call resDen%subPotDen( outDen, inDen )
call brysh1( input, stars, atoms, sphhar, noco, vacuum, sym, oneD, &
intfac, vacfac, resDen, nmap, nmaph, mapmt, mapvac, mapvac2, fsm )
......@@ -297,7 +297,7 @@ contains
DEALLOCATE (sm,fsm)
!fix charge of the new density
CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD,inDen,noco%l_noco,.FALSE.,.false., fix)
CALL qfix(mpi,stars,atoms,sym,vacuum, sphhar,input,cell,oneD,inDen,noco%l_noco,.FALSE.,.false., fix)
IF(atoms%n_u.NE.n_u_keep) THEN
inDen%mmpMat = n_mmpTemp
......
main/optional.F90
View file @ b0a2ce51
......@@ -96,7 +96,7 @@ CONTAINS
IF (sliceplot%iplot .AND. (mpi%irank==0) ) THEN
IF (noco%l_noco) THEN
CALL pldngen(sym,stars,atoms,sphhar,vacuum,&
CALL pldngen(mpi,sym,stars,atoms,sphhar,vacuum,&
cell,input,noco,oneD,sliceplot)
ENDIF
ENDIF
......
optional/pldngen.f90
View file @ b0a2ce51
......@@ -24,7 +24,7 @@ MODULE m_pldngen
CONTAINS
SUBROUTINE pldngen(sym,stars,atoms,sphhar,vacuum,&
SUBROUTINE pldngen(mpi,sym,stars,atoms,sphhar,vacuum,&
cell,input,noco,oneD,sliceplot)
!******** ABBREVIATIONS ***********************************************
......@@ -52,6 +52,7 @@ SUBROUTINE pldngen(sym,stars,atoms,sphhar,vacuum,&
IMPLICIT NONE
TYPE(t_mpi),INTENT(IN) :: mpi
TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_stars),INTENT(IN) :: stars
TYPE(t_vacuum),INTENT(IN) :: vacuum
......@@ -153,7 +154,7 @@ SUBROUTINE pldngen(sym,stars,atoms,sphhar,vacuum,&
den%vacz(:,:,4) = AIMAG(cdomvz(:,:))
den%vacxy(:,:,:,3) = cdomvxy
END IF
CALL qfix(stars,atoms,sym,vacuum,sphhar,input,cell,oneD,den,noco%l_noco,.FALSE.,.true.,fix)
CALL qfix(mpi,stars,atoms,sym,vacuum,sphhar,input,cell,oneD,den,noco%l_noco,.FALSE.,.true.,fix)
rho(:,0:,1:,:input%jspins) = den%mt(:,0:,1:,:input%jspins)
qpw(1:,:input%jspins) = den%pw(1:,:input%jspins)
rht(1:,1:,:input%jspins) = den%vacz(1:,1:,:input%jspins)
......
optional/stden.f90
View file @ b0a2ce51
......@@ -198,7 +198,7 @@ SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,DIMENSION,vacuum,&
IF (mpi%irank == 0) THEN
! Check the normalization of total density
CALL qfix(stars,atoms,sym,vacuum,sphhar,input,cell,oneD,den,.FALSE.,.FALSE.,.true.,fix)
CALL qfix(mpi,stars,atoms,sym,vacuum,sphhar,input,cell,oneD,den,.FALSE.,.FALSE.,.true.,fix)
z=SUM(atoms%neq(:)*atoms%zatom(:))
IF (ABS(fix*z-z)>0.5) THEN
CALL judft_warn("Starting density not charge neutral",hint= &
......
rdmft/rdmft.F90
View file @ b0a2ce51
......@@ -156,7 +156,7 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
CALL cdncore(mpi,dimension,oneD,input,vacuum,noco,sym,&
stars,cell,sphhar,atoms,vTot,overallDen,moments,results)
IF (mpi%irank.EQ.0) THEN
CALL qfix(stars,atoms,sym,vacuum,sphhar,input,cell,oneD,overallDen,noco%l_noco,.TRUE.,.true.,fix)
CALL qfix(mpi,stars,atoms,sym,vacuum,sphhar,input,cell,oneD,overallDen,noco%l_noco,.TRUE.,.true.,fix)
END IF
#ifdef CPP_MPI
CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,overallDen)
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment