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fleur
Commit 95ccdce6 authored by Gregor Michalicek's avatar Gregor Michalicek
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Introduce inDen, outDen, and mixDen to main/mix.F90

parent 4d9ef282
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Showing with 53 additions and 38 deletions
main/fleur.F90
View file @ 95ccdce6
......@@ -655,7 +655,7 @@ CONTAINS
!
CALL timestart("mixing")
IF (mpi%irank==0) WRITE(*,"(a)",advance="no") "* Mixing distance: "
CALL mix(stars,atoms,sphhar,vacuum,input,sym,cell,it,noco,oneD,hybrid,results)
CALL mix(stars,atoms,sphhar,vacuum,input,sym,cell,it,noco,oneD,hybrid,inDen,outDen,results)
!
CALL timestop("mixing")
WRITE (6,FMT=8130) it
......
main/mix.F90
View file @ 95ccdce6
......@@ -13,9 +13,11 @@ MODULE m_mix
! IMIX = 7 : GENERALIZED ANDERSEN METHOD
!************************************************************************
CONTAINS
SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym, cell, it, noco, oneD,hybrid,results)
SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,it,noco,oneD,&
hybrid,inDen,outDen,results)
!
#include"cpp_double.h"
USE m_constants
USE m_cdn_io
USE m_brysh1
USE m_stmix
......@@ -36,12 +38,15 @@ CONTAINS
TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_sphhar),INTENT(IN) :: sphhar
TYPE(t_atoms),INTENT(INOUT) :: atoms !n_u is modified temporarily
TYPE(t_potden),INTENT(IN) :: inDen, outDen
TYPE(t_results),INTENT(INOUT)::results
! ..
! .. Scalar Arguments ..
INTEGER :: nrhomfile=26
INTEGER, INTENT (IN) :: it
! Local type instances
TYPE(t_potden) :: mixDen
! ..
! .. Local Scalars ..
......@@ -54,13 +59,9 @@ CONTAINS
! ..
! .. Local Arrays ..
COMPLEX, ALLOCATABLE :: qpw(:,:),rhtxy(:,:,:,:)
REAL, ALLOCATABLE :: rho(:,:,:,:),rht(:,:,:)
REAL dist(6)
REAL, ALLOCATABLE :: sm(:),fsm(:)
!---> off-diagonal part of the density matrix
COMPLEX, ALLOCATABLE :: cdom(:),cdomvz(:,:),cdomvxy(:,:,:)
COMPLEX, ALLOCATABLE :: n_mmp(:,:,:,:,:)
CHARACTER(LEN=20) :: attributes(2)
! ..
! .. Intrinsic Functions ..
......@@ -115,42 +116,26 @@ CONTAINS
IF (iofl < 0) EXIT
i = i + 1
ENDDO
CLOSE (69)
IF ( MOD(i,14*input%jspins) == 1 ) THEN ! was already mixed in u_mix
atoms%n_u = 0
ALLOCATE ( n_mmp(-3:-3,-3:-3,1,1,2) )
ELSEIF ( MOD(i,28*input%jspins)== 0 ) THEN ! mix here
atoms%n_u = i / (28 * input%jspins ) ! atoms%n_u atoms have lda+u applied
mmap = mmap + 7 * i / 2 ! add 7*7 complex numbers per atoms%n_u
REWIND (69)
ALLOCATE ( n_mmp(-3:3,-3:3,atoms%n_u,input%jspins,2) )
READ (69,'(7f20.13)') n_mmp(:,:,:,:,:)
ELSE
CALL juDFT_error("strange n_mmp_mat-file...",calledby ="mix")
ENDIF
CLOSE (69)
ELSE
atoms%n_u=0
ALLOCATE ( n_mmp(-3:-3,-3:-3,1,1,2) )
ENDIF
!
ALLOCATE (sm(mmap),fsm(mmap))
ALLOCATE (qpw(stars%ng3,input%jspins),rhtxy(vacuum%nmzxyd,oneD%odi%n2d-1,2,input%jspins),&
rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,input%jspins),rht(vacuum%nmzd,2,input%jspins) )
IF (noco%l_noco) THEN
ALLOCATE (cdom(stars%ng3),cdomvz(vacuum%nmzd,2), cdomvxy(vacuum%nmzxyd,oneD%odi%n2d-1,2))
archiveType = CDN_ARCHIVE_TYPE_NOCO_const
ELSE
ALLOCATE (cdom(1),cdomvz(1,1),cdomvxy(1,1,1))
archiveType = CDN_ARCHIVE_TYPE_CDN1_const
ENDIF
!---> initialize arrays for the off-diagonal part of the density matrix
cdom(:) = CMPLX(0.0,0.0)
IF (input%film) THEN
cdomvz(:,:) = CMPLX(0.0,0.0)
cdomvxy(:,:,:) = CMPLX(0.0,0.0)
END IF
!
INQUIRE (file='broyd.'//CHAR(input%imix+48),exist=lexist)
......@@ -181,8 +166,8 @@ CONTAINS
END IF
!---> reload densities of current iteration
CALL readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,&
CDN_INPUT_DEN_const,0,fermiEnergyTemp,l_qfix,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
! CALL readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,&
! CDN_INPUT_DEN_const,0,fermiEnergyTemp,l_qfix,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
!
!---> put input charge density into arrays sm
......@@ -190,17 +175,28 @@ CONTAINS
! spin up and spin down densities
CALL brysh1(input,stars,atoms,sphhar,noco,vacuum,sym,oneD,&
intfac,vacfac,qpw,rho,rht,rhtxy,cdom,cdomvz,cdomvxy,n_mmp(-3,-3,1,1,1), nmap,nmaph,mapmt,mapvac,mapvac2,sm)
intfac,vacfac,inDen%pw,inDen%mt,inDen%vacz,inDen%vacxy,inDen%cdom,&
inDen%cdomvz,inDen%cdomvxy,inDen%mmpMat(-lmaxU_const,-lmaxU_const,1,1),&
nmap,nmaph,mapmt,mapvac,mapvac2,sm)
! CALL brysh1(input,stars,atoms,sphhar,noco,vacuum,sym,oneD,&
! intfac,vacfac,qpw,rho,rht,rhtxy,cdom,cdomvz,cdomvxy,n_mmp(-3,-3,1,1,1), nmap,nmaph,mapmt,mapvac,mapvac2,sm)
! load output charge density
CALL readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,&
CDN_OUTPUT_DEN_const,0,fermiEnergyTemp,l_qfix,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
! CALL readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,&
! CDN_OUTPUT_DEN_const,0,fermiEnergyTemp,l_qfix,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
!
!---> put output charge density into arrays fsm
!
CALL brysh1(input,stars,atoms,sphhar,noco,vacuum,sym,oneD, intfac,vacfac,qpw,rho,rht,rhtxy,cdom,&
cdomvz,cdomvxy,n_mmp(-3,-3,1,1,2), nmap,nmaph,mapmt,mapvac,mapvac2,fsm)
CALL brysh1(input,stars,atoms,sphhar,noco,vacuum,sym,oneD,&
intfac,vacfac,outDen%pw,outDen%mt,outDen%vacz,outDen%vacxy,outDen%cdom,&
outDen%cdomvz,outDen%cdomvxy,outDen%mmpMat(-lmaxU_const,-lmaxU_const,1,1),&
nmap,nmaph,mapmt,mapvac,mapvac2,fsm)
! CALL brysh1(input,stars,atoms,sphhar,noco,vacuum,sym,oneD, intfac,vacfac,qpw,rho,rht,rhtxy,cdom,&
! cdomvz,cdomvxy,n_mmp(-3,-3,1,1,2), nmap,nmaph,mapmt,mapvac,mapvac2,fsm)
!
! --> store fsm - sm the difference on fsm
!
......@@ -234,8 +230,28 @@ CONTAINS
! call timestamp(-3)
!-----> load output densities
!
CALL brysh2(input,stars,atoms,sphhar, noco,vacuum, sym,sm, n_mmp,oneD,&
qpw,rho,rht,rhtxy,cdom,cdomvz,cdomvxy)
CALL mixDen%init(stars,atoms,sphhar,vacuum,oneD,input%jspins,.FALSE.)
IF (noco%l_noco) THEN
ALLOCATE (mixDen%cdom(stars%ng3),mixDen%cdomvz(vacuum%nmzd,2))
ALLOCATE (mixDen%cdomvxy(vacuum%nmzxyd,oneD%odi%n2d-1,2))
ELSE
ALLOCATE (mixDen%cdom(1),mixDen%cdomvz(1,1),mixDen%cdomvxy(1,1,1))
ENDIF
IF (atoms%n_u.GT.0) THEN
ALLOCATE (mixDen%mmpMat(-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const,atoms%n_u,input%jspins))
ELSE
ALLOCATE (mixDen%mmpMat(-lmaxU_const:-lmaxU_const,-lmaxU_const:-lmaxU_const,1,input%jspins))
END IF
mixDen%cdom = CMPLX(0.0,0.0)
mixDen%cdomvz = CMPLX(0.0,0.0)
mixDen%cdomvxy = CMPLX(0.0,0.0)
mixDen%mmpMat = CMPLX(0.0,0.0)
CALL brysh2(input,stars,atoms,sphhar,noco,vacuum,sym,sm,mixDen%mmpMat,oneD,&
mixDen%pw,mixDen%mt,mixDen%vacz,mixDen%vacxy,mixDen%cdom,&
mixDen%cdomvz,mixDen%cdomvxy)
!
!-----> calculate the distance of charge densities
......@@ -253,6 +269,7 @@ CONTAINS
ELSE
CALL openXMLElement('densityConvergence',(/'units'/),(/'me/bohr^3'/))
END IF
iter = inDen%iter
DO js = 1,input%jspins
dist(js) = CPP_BLAS_sdot(nmaph,fsm(nmaph*(js-1)+1),1, sm(nmaph*(js-1)+1),1)
......@@ -305,18 +322,17 @@ CONTAINS
!
! ---> fix the new density
CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD,&
qpw,rhtxy,rho,rht,.FALSE.,.false., fix)
mixDen%pw,mixDen%vacxy,mixDen%mt,mixDen%vacz,.FALSE.,.false., fix)
CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
1,results%last_distance,results%ef,.TRUE.,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
1,results%last_distance,results%ef,.TRUE.,iter,mixDen%mt,mixDen%pw,mixDen%vacz,&
mixDen%vacxy,mixDen%cdom,mixDen%cdomvz,mixDen%cdomvxy)
DEALLOCATE ( cdom,cdomvz,cdomvxy )
IF ( atoms%n_u > 0 ) THEN
OPEN (69,file='n_mmp_mat',status='replace',form='formatted')
WRITE (69,'(7f20.13)') n_mmp(:,:,:,:,1)
WRITE (69,'(7f20.13)') mixDen%mmpMat(:,:,:,:)
CLOSE (69)
ENDIF
DEALLOCATE (n_mmp)
IF (input%imix.GT.0) THEN
CLOSE (57)
......@@ -331,7 +347,6 @@ CONTAINS
8020 FORMAT (4d25.14)
8030 FORMAT (10i10)
DEALLOCATE (qpw,rhtxy,rho,rht)
atoms%n_u=n_u_keep
END SUBROUTINE mix
END MODULE m_mix
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