Commit 624c2f20 authored by Matthias Redies's avatar Matthias Redies

more debugging output

parent 3b17ac0e
......@@ -225,5 +225,6 @@ CONTAINS
endif
write (*, *) "qtot", qtot
write (*, *) "qis_tot", qistot
write (*, *) "-------------------------"
END SUBROUTINE print_cdn_inte
END MODULE m_cdntot
......@@ -28,6 +28,7 @@ MODULE m_types_xcpot
TYPE,ABSTRACT :: t_xcpot
REAL :: gmaxxc
TYPE(t_kinED) :: kinED
TYPE(t_kinED) :: lapl
CONTAINS
PROCEDURE :: vxc_is_LDA => xcpot_vxc_is_LDA
PROCEDURE :: vxc_is_GGA => xcpot_vxc_is_GGA
......
......@@ -57,6 +57,7 @@ CONTAINS
! Local type instances
TYPE(t_potden) :: workDen, exc, veff
real, allocatable :: tmp_mt(:,:,:), tmp_is(:,:)
! Local Scalars
INTEGER ifftd, ifftd2, ifftxc3d, ispin, i
#ifdef CPP_MPI
......@@ -141,6 +142,17 @@ CONTAINS
call integrate_realspace(xcpot, atoms, sym, sphhar, input, stars, cell, oneD,&
vacuum, noco, xcpot%kinED%mt, xcpot%kinED%is, "kinED")
endif
if(allocated(xcpot%lapl%mt) .and. allocated(xcpot%lapl%is)) then
call integrate_realspace(xcpot, atoms, sym, sphhar, input, stars, cell, oneD,&
vacuum, noco, xcpot%lapl%mt, xcpot%lapl%is, "laplace")
endif
if(allocated(xcpot%lapl%mt) .and. allocated(xcpot%lapl%is) .and. &
allocated(xcpot%kinED%mt) .and. allocated(xcpot%kinED%is)) then
tmp_mt = xcpot%kinED%mt + 0.25 * xcpot%lapl%mt
tmp_is = xcpot%kinED%is + 0.25 * xcpot%lapl%is
call integrate_realspace(xcpot, atoms, sym, sphhar, input, stars, cell, oneD,&
vacuum, noco, tmp_mt, tmp_is, "corrected kinED")
endif
! add MT EXX potential to vr
IF (mpi%irank == 0) THEN
......
......@@ -85,6 +85,7 @@ CONTAINS
IF(xcpot%kinED%set) THEN
CALL xcpot%get_exc(input%jspins,rho,e_xc(:,1),grad, xcpot%kinED%is, mt_call=.False.)
xcpot%lapl%is = grad%laplace
ELSE
CALL xcpot%get_exc(input%jspins,rho,e_xc(:,1),grad, mt_call=.False.)
ENDIF
......
......@@ -103,6 +103,7 @@
#endif
loc_n = 0
call xcpot%kinED%alloc_mt(nsp*atoms%jmtd,input%jspins, n_start, atoms%ntype, n_stride)
call xcpot%lapl%alloc_mt(nsp*atoms%jmtd,input%jspins, n_start, atoms%ntype, n_stride)
DO n = n_start,atoms%ntype,n_stride
loc_n = loc_n + 1
CALL mt_to_grid(xcpot, input%jspins, atoms,sphhar,den%mt(:,0:,n,:),n,grad,ch)
......@@ -148,6 +149,7 @@
CALL xcpot%get_exc(input%jspins,ch(:nsp*atoms%jri(n),:),&
e_xc(:nsp*atoms%jri(n),1),grad, &
kinED_KS=xcpot%kinED%mt(:,:,loc_n), mt_call=.True.)
xcpot%lapl%mt(:,:,loc_n) = grad%laplace
ELSE
CALL xcpot%get_exc(input%jspins,ch(:nsp*atoms%jri(n),:),&
e_xc(:nsp*atoms%jri(n),1),grad, mt_call=.True.)
......
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