Commit 4431b218 authored by Matthias Redies's avatar Matthias Redies

use dense storage for vxc instead of packed

parent 597c372b
......@@ -107,7 +107,7 @@ CONTAINS
IF(hybdat%l_subvxc) THEN
CALL subvxc(lapw,fi%kpts%bk(:,nk),fi%input,isp,v%mt(:,0,:,:),fi%atoms,ud,&
mpdata,fi%hybinp,hybdat,enpara%el0,enpara%ello0,fi%sym,&
mpdata,hybdat,enpara%el0,enpara%ello0,fi%sym,&
fi%cell,sphhar,stars,xcpot,fmpi,fi%oneD,hmat(1,1),vx)
END IF
END IF ! fi%hybinp%l_hybrid
......
......@@ -235,10 +235,6 @@ CONTAINS
ic = 0
sum_offdia = 0
IF (mat_ex%l_real) THEN
write (*,*) "shape(exchange)", shape(exchange)
write (*,*) "nk", nk
write (*,*) "hybdat%nbands(nk)", hybdat%nbands(nk)
write (*,*) "mat_ex%data_r", shape(mat_ex%data_r)
mat_ex%data_r = mat_ex%data_r + real(exchange/nsymop)
ELSE
mat_ex%data_c = mat_ex%data_c + CONJG(exchange)/nsymop
......
This diff is collapsed.
......@@ -43,9 +43,22 @@ MODULE m_types_mat
procedure :: size_mb => t_mat_size_mb
procedure :: print_type => t_mat_print_type
procedure :: conjugate => t_mat_conjg
procedure :: reset => t_mat_reset
END type t_mat
PUBLIC t_mat
CONTAINS
subroutine t_mat_reset(mat, val)
implicit none
CLASS(t_mat), INTENT(INOUT) :: mat
complex, intent(in) :: val
if(mat%l_real) then
mat%data_r = real(val)
else
mat%data_c = val
endif
end subroutine t_mat_reset
subroutine t_mat_conjg(mat)
implicit none
CLASS(t_mat), INTENT(INOUT) :: mat
......
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