Commit 6f4d28dc authored by Gregor Michalicek's avatar Gregor Michalicek

Bugfixes in hybrid functionals part

parent 8c2fd404
......@@ -223,14 +223,14 @@ SUBROUTINE exchange_valence_hf(nk,kpts,nkpt_EIBZ,sym,atoms,hybrid,cell,dimension
IF(ok.ne.0) STOP 'exchange_val_hf: error allocation phase'
if (mat_ex%l_real) THEN
ALLOCATE( cprod_vv_c(0,0,0), carr3_vv_c(0,0,0))
ALLOCATE( cprod_vv_c(hybrid%maxbasm1,0,0), carr3_vv_c(hybrid%maxbasm1,0,0))
ALLOCATE( cprod_vv_r(hybrid%maxbasm1,psize,hybrid%nbands(nk)),stat=ok )
IF( ok .ne. 0 ) STOP 'exchange_val_hf: error allocation cprod'
ALLOCATE( carr3_vv_r(hybrid%maxbasm1,psize,hybrid%nbands(nk)),stat=ok )
IF( ok .ne. 0 ) STOP 'exchange_val_hf: error allocation carr3'
cprod_vv_r = 0 ; carr3_vv_r = 0
ELSE
ALLOCATE( cprod_vv_r(0,0,0), carr3_vv_r(0,0,0))
ALLOCATE( cprod_vv_r(hybrid%maxbasm1,0,0), carr3_vv_r(hybrid%maxbasm1,0,0))
ALLOCATE( cprod_vv_c(hybrid%maxbasm1,psize,hybrid%nbands(nk)),stat=ok )
IF( ok .ne. 0 ) STOP 'exchange_val_hf: error allocation cprod'
ALLOCATE( carr3_vv_c(hybrid%maxbasm1,psize,hybrid%nbands(nk)),stat=ok )
......@@ -241,6 +241,7 @@ SUBROUTINE exchange_valence_hf(nk,kpts,nkpt_EIBZ,sym,atoms,hybrid,cell,dimension
exch_vv = 0
DO ikpt = 1,nkpt_EIBZ
ikpt0 = pointer_EIBZ(ikpt)
n = hybrid%nbasp + hybrid%ngptm(ikpt0)
......
......@@ -159,7 +159,7 @@ CONTAINS
END IF
veff = vTot
IF(xcpot%is_hybrid()) THEN
IF(xcpot%is_hybrid().AND.hybrid%l_subvxc) THEN
DO ispin = 1, input%jspins
CALL convol(stars,vXC%pw_w(:,ispin),vXC%pw(:,ispin),stars%ufft)
END DO
......
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