Commit fd76f64a authored by Daniel Wortmann's avatar Daniel Wortmann

Removed reading of density in totale

parent a166c40c
......@@ -611,7 +611,7 @@ CONTAINS
!----> total energy
CALL timestart('determination of total energy')
CALL totale(atoms,sphhar,stars,vacuum,DIMENSION,&
sym,input,noco,cell,oneD,xcpot,hybrid,vTot,vCoul,it,results)
sym,input,noco,cell,oneD,xcpot,hybrid,vTot,vCoul,it,inDen,results)
CALL timestop('determination of total energy')
......
......@@ -6,7 +6,7 @@
MODULE m_totale
CONTAINS
SUBROUTINE totale(atoms,sphhar,stars,vacuum,dimension, &
sym,input,noco,cell,oneD, xcpot,hybrid,vTot,vCoul,it,results)
sym,input,noco,cell,oneD, xcpot,hybrid,vTot,vCoul,it,den,results)
!
! ***************************************************
! subroutine calculates the total energy
......@@ -64,12 +64,12 @@ CONTAINS
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_dimension),INTENT(IN) :: dimension
TYPE(t_potden),INTENT(IN) :: vTot,vCoul
TYPE(t_potden),INTENT(IN) :: den
! ..
! .. Scalar Arguments ..
INTEGER,INTENT (IN) :: it
! Local type instances
TYPE(t_potden) :: den
! .. Local Scalars ..
REAL rhs,totz, eigSum, fermiEnergyTemp
......@@ -78,10 +78,10 @@ CONTAINS
! .. Local Arrays ..
REAL vmd(atoms%ntype),zintn_r(atoms%ntype)
REAL dpj(atoms%jmtd)
REAL dpj(atoms%jmtd),mt(atoms%jmtd,atoms%ntype)
CHARACTER(LEN=20) :: attributes(3)
CALL den%init(stars,atoms,sphhar,vacuum,noco,oneD,input%jspins,.FALSE.,POTDEN_TYPE_DEN)
!CALL den%init(stars,atoms,sphhar,vacuum,noco,oneD,input%jspins,.FALSE.,POTDEN_TYPE_DEN)
WRITE (6,FMT=8000)
WRITE (16,FMT=8000)
......@@ -136,11 +136,11 @@ CONTAINS
! ----> VM terms
! ---> reload the density
!
archiveType = CDN_ARCHIVE_TYPE_CDN1_const
IF (noco%l_noco) archiveType = CDN_ARCHIVE_TYPE_CDN_const
!archiveType = CDN_ARCHIVE_TYPE_CDN1_const
!IF (noco%l_noco) archiveType = CDN_ARCHIVE_TYPE_CDN_const
CALL readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,&
CDN_INPUT_DEN_const,0,fermiEnergyTemp,l_qfix,den)
!CALL readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,&
! CDN_INPUT_DEN_const,0,fermiEnergyTemp,l_qfix,den)
! CLASSICAL HELLMAN-FEYNMAN FORCE
......@@ -155,19 +155,19 @@ CONTAINS
!-for
! ---> add spin-up and spin-down charge density for lh=0
!
IF (input%jspins.EQ.2) THEN
DO n = 1,atoms%ntype
DO i = 1,atoms%jri(n)
den%mt(i,0,n,1) = den%mt(i,0,n,1) + den%mt(i,0,n,input%jspins)
ENDDO
DO n = 1,atoms%ntype
DO i = 1,atoms%jri(n)
mt(i,n) = den%mt(i,0,n,1) + den%mt(i,0,n,input%jspins)
ENDDO
END IF
ENDDO
IF (input%jspins.EQ.1) mt=mt/2 !we just added the same value twice
!
! ----> coulomb interaction between electrons and nuclei of different m.t.s
!
DO n = 1,atoms%ntype
DO j = 1,atoms%jri(n)
dpj(j) = den%mt(j,0,n,1)/atoms%rmsh(j,n)
dpj(j) = mt(j,n)/atoms%rmsh(j,n)
ENDDO
CALL intgr3(dpj,atoms%rmsh(1,n),atoms%dx(n),atoms%jri(n),rhs)
!
......@@ -176,7 +176,7 @@ CONTAINS
zintn_r(n) = atoms%neq(n)*atoms%zatom(n)*sfp_const*rhs/2.
WRITE (6,FMT=8045) zintn_r(n)
WRITE (16,FMT=8045) zintn_r(n)
CALL intgr3(den%mt(1,0,n,1),atoms%rmsh(1,n),atoms%dx(n),atoms%jri(n),totz)
CALL intgr3(mt(1,n),atoms%rmsh(1,n),atoms%dx(n),atoms%jri(n),totz)
vmd(n) = atoms%rmt(n)*atoms%vr0(n)/sfp_const + atoms%zatom(n) - totz*sfp_const
vmd(n) = -atoms%neq(n)*atoms%zatom(n)*vmd(n)/ (2.*atoms%rmt(n))
WRITE (6,FMT=8050) n,vmd(n)
......
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