Commit 0618dbd0 authored by Marie bernadette Lepetit's avatar Marie bernadette Lepetit
Browse files

CuO_30450/

parent e64c5a04
Pipeline #11703 passed with stage
in 23 minutes and 21 seconds
......@@ -493,7 +493,8 @@ contains
if (npas.eq.0) goto 10
kp : do kpas = 1,npas
do idet = 1, ndet
do idet = 1, ndet
write(iunit,'(i9,2x)',advance='no') idet
! actives
do ibit = 0,o_info%nact-1
write(iunit,'(i1)',advance='no') ibits(det(idet)%detact, ibit, 1)
......@@ -565,6 +566,7 @@ contains
10 if (mod(last_vec - first_vec + 1,pas) .eq. 0) return
do idet = 1, ndet
write(iunit,'(i9,2x)',advance='no') idet
! actives
do ibit = 0,o_info%nact-1
write(iunit,'(i1)',advance='no') ibits(det(idet)%detact, ibit, 1)
......
......@@ -42,3 +42,7 @@
tol_conv = 1.d-16,
&end
&propinp
nprop = 2,
whichprop="WF", "dens"
&end
......@@ -40,3 +40,7 @@
tol_conv = 1.d-10,
&end
&propinp
nprop = 2,
whichprop="WF","dens"
&end
......@@ -43,3 +43,7 @@
tol_conv =1.d-16,
&end
&propinp
nprop = 2,
whichprop="WF", "dens"
&end
......@@ -40,3 +40,7 @@
tol_conv = 1.d-10,
&end
&propinp
nprop = 1,
whichprop="dens"
&end
#
#
&sassinp
prefix="cuo",
prt_cipci=.false.,
iprint=1
&end
&infomolcasinp
nirrep=1,
ntot=12,
iIrTb(1,1) = 1,
iChTb(1,1) = 1
&end
&orbinp
norb_gel = 38,
norb_occ = 3,
norb_ligo = 0,
norb_act = 4,
norb_ligv = 5,
norb_virt = 0,
norb_del = 68
&end
&vecinp
stot=1,
sz=0,
vec_irrep=1,
nvec=2,
nref0=19,
nelact = 4
&end
&davidinp
debug_dav = .true.
SizeheffDavidson = 10,
tol_conv = 1.d-10,
&end
&propinp
nprop = 2,
whichprop="WF","dens"
&end
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../CuO_03450/cuo.TraInt
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../CuO_03450/cuo.TraOne
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