Commit e9f0c5a7 authored by Gregor Michalicek's avatar Gregor Michalicek

Some cleanup in inpgen/set_inp.f90

parent 25238930
......@@ -85,11 +85,8 @@
! REAL, PARAMETER :: eps=0.00000001
! ..
!HF added for HF and hybrid functionals
REAL :: gcutm
REAL :: taual_hyb(3,atoms%nat)
INTEGER :: lcutm(atoms%ntype)
INTEGER :: selct2(4,atoms%ntype)
INTEGER :: bands
INTEGER :: bands
LOGICAL :: l_gamma
INTEGER :: nkpt3(3)
!HF
......@@ -294,14 +291,9 @@
ENDIF
!HF added for HF and hybrid functionals
gcutm = input%rkmax - 0.5
hybrid%gcutm1 = input%rkmax - 0.5
hybrid%tolerance1 = 1e-4
taual_hyb = atoms%taual
lcutm = 4
selct2(1,:) = 4
selct2(2,:) = 0
selct2(3,:) = 4
selct2(4,:) = 2
ALLOCATE(hybrid%lcutwf(atoms%ntype))
ALLOCATE(hybrid%lcutm1(atoms%ntype))
ALLOCATE(hybrid%select1(4,atoms%ntype))
......@@ -327,13 +319,12 @@
!HF
! rounding
atoms%rmt(:) = real(NINT( atoms%rmt(:) * 100 ) / 100.)
atoms%dx(:) = real(NINT( atoms%dx(:) * 1000) / 1000.)
stars%gmax = real(NINT( stars%gmax * 10 ) / 10.)
input%rkmax = real(NINT( input%rkmax * 10 ) / 10.)
xcpot%gmaxxc = real(NINT( xcpot%gmaxxc * 10 ) / 10.)
gcutm = real(INT( gcutm * 10 ) / 10.)
hybrid%gcutm1 = gcutm
atoms%rmt(:) = real(NINT(atoms%rmt(:) * 100 ) / 100.)
atoms%dx(:) = real(NINT(atoms%dx(:) * 1000) / 1000.)
stars%gmax = real(NINT(stars%gmax * 10 ) / 10.)
input%rkmax = real(NINT(input%rkmax * 10 ) / 10.)
xcpot%gmaxxc = real(NINT(xcpot%gmaxxc * 10 ) / 10.)
hybrid%gcutm1 = real(NINT(hybrid%gcutm1 * 10 ) / 10.)
IF (input%film) THEN
vacuum%dvac = real(NINT(vacuum%dvac*100)/100.)
dtild = real(NINT(dtild*100)/100.)
......
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