Commit 36d9b292 authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'develop' of fleur-git:fleur into develop

parents 5ce35d3c ff651548
......@@ -94,6 +94,10 @@ MODULE m_setabc1locdn
!---> set up enough, nbasf0 and initialize nkvec
natom = 0
nbasf = lapw%nv(jspin)
!---> initialize ccof
IF (iintsp.NE.2) THEN
ccof(:,:,:,:)=cmplx(0.,0.)
ENDIF
if (noco%l_ss) nbasf=lapw%nv(iintsp)
DO ntyp = 1,atoms%ntype
DO nn = 1,atoms%neq(ntyp)
......@@ -111,10 +115,6 @@ MODULE m_setabc1locdn
nbasf0(lo,sym%invsatnr(natom)) = nbasf
nbasf = nbasf + 2* (2*l+1)
END IF
!---> initialize ccof
IF (iintsp.NE.2) THEN
ccof(:,:,lo,natom)=cmplx(0.,0.)
ENDIF
END DO
END DO
END DO
......
......@@ -108,9 +108,11 @@ CONTAINS
IF (input%film) atoms_new%taual(3,na) = atoms_new%taual(3,na)/cell%amat(3,3)
tau0_i(:,i) = atoms_new%taual(:,na)
tau0(:,i)=MATMUL(cell%amat,tau0_i(:,i))
tau0(:,i)=atoms%pos(:,na)
na = na + atoms_new%neq(i)
END DO
CALL bfgs0(atoms%ntype, istep0,xold,y,h)
DO itype=1,atoms%ntype
......
......@@ -626,7 +626,7 @@ c in s and p states equal occupation of up and down states
enpara%lchange = .FALSE.
enpara%enmix = 1.0
enpara%lchg_v = .TRUE.
IF(juDFT_was_argument("-genEnpara").OR.film) THEN
IF(juDFT_was_argument("-genEnpara")) THEN
lmaxdTemp = atoms%lmaxd
atoms%lmaxd = 3
OPEN (40,file='enpara',form='formatted',status='unknown') ! write out an enpara-file
......
......@@ -116,6 +116,9 @@
! if( ntypd < ntype )then
! ntypd = ntype
! endif
IF (ALLOCATED(neq)) DEALLOCATE(neq)
IF (ALLOCATED(ntyrep)) DEALLOCATE(ntyrep)
IF (ALLOCATED(zatom)) DEALLOCATE(zatom)
ALLOCATE( neq(ntype),ntyrep(ntype),zatom(ntype) )
neq(1:ntype) = 0
......
......@@ -85,6 +85,7 @@
factor(:) = 1.0
theta = 0.0 ; phi = 0.0
qss(:) = (/0.0,0.0,0.0/)
mat = 0.0
!initialize the calculator
DO
READ (UNIT = infh,FMT = "(a3)",iostat=ios) ch_test
......@@ -205,11 +206,11 @@
a3(2)=evaluatefirst(buffer)
a3(3)=evaluatefirst(buffer)
dvac=evaluatefirst(buffer)
film =.true.
IF ( dvac <= 0.00 ) THEN
film = .false.
dvac = a3(3)
ENDIF
IF (film.AND.(dvac <= 0.00)) THEN
WRITE(*,*)'Film calculation but no reasonable dVac provided'
WRITE(*,*)'Setting default for dVac'
dvac = ABS(a3(3)) ! This is later set to the real default by the chkmt result
END IF
811 CONTINUE ! obviously no film calculation
!READ(buffer,*) a3
......
......@@ -914,6 +914,8 @@
END IF
9140 FORMAT (25i3)
WRITE (5,9140) 1,obsolete%lepr
WRITE (5,'(a)') 'ellow, elup, valence electrons:'
WRITE (5,9150) input%ellow,input%elup,input%zelec
9150 FORMAT (4f10.5)
......
......@@ -473,7 +473,7 @@ CONTAINS
OPEN (11,file='potcoul',form='unformatted',status='unknown')
DO js = 1,input%jspins
! to enable a GW calculation,
vpw_w(:,js)=vpw_w(:,js)/stars%nstr(:) ! the PW-coulomb part is not
vpw_w(1:stars%ng3,js)=vpw_w(1:stars%ng3,js)/stars%nstr(1:stars%ng3) ! the PW-coulomb part is not
! used otherwise anyway.
ENDDO
CALL wrtdop(stars,vacuum,atoms,sphhar, input,sym,&
......
......@@ -19,6 +19,7 @@ CONTAINS
!* stars%pgfft2(i) contains the phases of the G-vectors of sph. *
!* *
!*************************************************************
#include"cpp_double.h"
USE m_cfft
USE m_types
IMPLICIT NONE
......@@ -43,8 +44,8 @@ CONTAINS
! ---> put stars onto the fft-grid
!
fg2(1) = CMPLX(fg,fgi)
!CALL CPP_BLAS_ccopy(stars%ng2-1,fgxy,stride,fg2(2),1)
fg2(2:)=fgxy(1,:)
CALL CPP_BLAS_ccopy(stars%ng2-1,fgxy,stride,fg2(2),1)
!fg2(2:)=fgxy(1,:)
afft2=0.0
bfft2=0.0
IF (PRESENT(gfxy)) THEN
......
......@@ -302,7 +302,7 @@
!
! set up parameters for enpara-file
!
IF ((juDFT_was_argument("-genEnpara").OR.input%film).AND..NOT.l_enpara) THEN
IF ((juDFT_was_argument("-genEnpara")).AND..NOT.l_enpara) THEN
OPEN (40,file='enpara',form='formatted',status='unknown')
enpara%lchange = .TRUE.
enpara%llochg = .TRUE.
......
......@@ -177,9 +177,9 @@ C***********************************************************************
REAL, INTENT (OUT) :: exc(mgrid) ! xc energy
!
! .. Local Scalars ..
REAL c_1, ex
REAL c_1,ex
REAL :: rho, rh1, rh2 ! total, spin up & spin down charge density
REAL :: x, y1, y2, s, thfpi, c_1, rs, beta, bs41, alc
REAL :: x, y1, y2, s, thfpi, rs, beta, bs41, alc
REAL :: xpx, xfx, xlx, xpx0, xfx0, xlx0, ecp, ecf, fs, ec
INTEGER :: ir
!
......
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