Commit d2b784a6 authored by Robin Hilgers's avatar Robin Hilgers

Added mtNocoPot switch as written out in inp.xml by default.

parent f32467d1
......@@ -202,9 +202,9 @@ SUBROUTINE w_inpXML(&
END IF
IF (l_nocoOpt.OR.l_explicit) THEN
160 FORMAT(' <nocoParams l_ss="',l1,'" l_mperp="',l1,'" l_constr="',l1,&
160 FORMAT(' <nocoParams l_ss="',l1,'" l_mperp="',l1,'" l_constr="',l1,'" l_mtNocoPot="',l1,&
'" mix_b="',f0.8,'">')
WRITE (fileNum,160) noco%l_ss, noco%l_mperp, noco%l_constr, noco%mix_b
WRITE (fileNum,160) noco%l_ss, noco%l_mperp, noco%l_constr, noco%l_mtNocoPot ,noco%mix_b
162 FORMAT(' <qss>',f0.10,' ',f0.10,' ',f0.10,'</qss>')
WRITE(fileNum,162) noco%qss(1), noco%qss(2), noco%qss(3)
WRITE (fileNum,'(a)') ' </nocoParams>'
......
......@@ -517,7 +517,7 @@ CONTAINS
! Test: Build a field, for which the theoretical divergence etc. are known and
! compare with the result of the routine.
CALL builddivtest(stars,atoms,sphhar,vacuum,sym,cell,1,testDen)
!CALL builddivtest(stars,atoms,sphhar,vacuum,sym,cell,1,testDen)
!CALL makeBxc(stars,atoms,sphhar,vacuum,input,noco,vTot,testDen)
!CALL matrixsplit(stars, atoms, sphhar, vacuum, input, noco, 1.0, inDen, dummyDen, testDen(1), testDen(2), testDen(3))
!CALL checkplotinp()
......@@ -525,12 +525,12 @@ CONTAINS
!CALL savxsf(stars, atoms, sphhar, vacuum, input, oneD, sym, cell, noco, .FALSE., .FALSE., 'testDeny ', testDen(2))
!CALL savxsf(stars, atoms, sphhar, vacuum, input, oneD, sym, cell, noco, .FALSE., .FALSE., 'testDenz ', testDen(3))
!CALL sourcefree(mpi,dimension,field,stars,atoms,sphhar,vacuum,input,oneD,sym,cell,noco,testDen)
DO i=1,3
CALL testGrad(i)%init_potden_simple(stars%ng3,atoms%jmtd,sphhar%nlhd,atoms%ntype,atoms%n_u,1,.FALSE.,.FALSE.,POTDEN_TYPE_POTTOT,vacuum%nmzd,vacuum%nmzxyd,stars%ng2)
ALLOCATE(testGrad(i)%pw_w,mold=testGrad(i)%pw)
ENDDO
CALL divpotgrad(stars,atoms,sphhar,vacuum,sym,cell,noco,testDen(2),testGrad)
CALL savxsf(stars, atoms, sphhar, vacuum, input, oneD, sym, cell, noco, .FALSE., .FALSE., 'testGrad ', testGrad(1), testGrad(1), testGrad(2), testGrad(3))
!DO i=1,3
! CALL testGrad(i)%init_potden_simple(stars%ng3,atoms%jmtd,sphhar%nlhd,atoms%ntype,atoms%n_u,1,.FALSE.,.FALSE.,POTDEN_TYPE_POTTOT,vacuum%nmzd,vacuum%nmzxyd,stars%ng2)
! ALLOCATE(testGrad(i)%pw_w,mold=testGrad(i)%pw)
!ENDDO
!CALL divpotgrad(stars,atoms,sphhar,vacuum,sym,cell,noco,testDen(2),testGrad)
!CALL savxsf(stars, atoms, sphhar, vacuum, input, oneD, sym, cell, noco, .FALSE., .FALSE., 'testGrad ', testGrad(1), testGrad(1), testGrad(2), testGrad(3))
CALL add_usage_data("Iterations",iter)
......
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