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==========================================================================
==========================================================================
CASDILOC CASDILOC CASDILOC CASDILOC
CI Program for localized orbitals. Long-range interactions between
occupied and virtual orbtals are neglected
==========================================================================
==========================================================================
Input files:
Files created by ijkloc:
~ijcllocinfo, ~ijclloc2, ~ijclloc3, ~ijclloc4
~Monoloc, ~Infoloc (identical to ~Mono and ~Info of molcost)
~LOinfo
(where ~ means prefix...)
ORB_IJKLOC
eventually:
topo: links between orbitals
Data:
&locci
Compulsory data:
prefix=
Facultative data:
noac= -1 number of active orbitals
if noac=-1, noac,numac are recalculated using
information from preceding programs.
numac= 16*0 active orbitals
ms2= 0 Sz*2
nessai= 0 trial vectors
0: on the lowest value(s) of the diagonal
1: given by the user. give &locess namelist(s)
2: read from previous calculation
3: CAS prediagonalization
nvec 1 number of vectors
dim_heff 50 maximal size of the effective hamiltonian, i.e.
which corresponds to the number of Psi and H*Psi
stored on disk. Mustbe larger than twice nvec
nprint 0 0,1,2,3 print option
ywcas F T: writes all coefficients of CAS determinants,
whatever the value of the coefficient
niter 50 number of iterations
prec 1.d-6 convergence precision
calcul 'MD' 'MD' normal. Direct diagonalization
'M' Matrix calculation, stored on mat file
diagonaliser ensuite avec casdi (calcul='D')
il faut alors :
- mettre ygendet=T dans &locci, pour avoir les det
- renommer la matrice MAT en Project.mat
gener 'CAS+SD' CAS+SD, CAS+S, CAS+DDCI, CAS+DDC2, CAS
'SEL+SD' Selected Active Space.
The Active Space is given with individual space
determinants. All spin distributions are
authomatically generated.
possible data: SEL+SD, SEL+S, SEL+DDCI, SEL+DDC2,
SEL
The determinants are given as follows:
after the &locci data: &locci ... /
&selec
for each determinant, a list of occupations in I1
format (noac numbers 0, 1 or 2, corresponding to
the occupation of active orbitals, according to
their position in the list of orbitals.
end the Data by a line FIN or END
example:
&locci ... /
&selec /
2200
1111
end
syspin '0' '0' no spin symmetry
'+' gives singlets, quintets...
'-' gives triplets...
is0 0 symmetry of the eigenvectors
does not consider symmetry
n computes vectors of symmetry n
liens 'KIJ' 'KIJ' links obtained from exchange integrals
'FILE' links given in toto ascii file
'ALL' all orbitals linked
'ATOM' see below "liens='ATOM'"
sl1 if liens='KIJ'.
threshold to consider 2 orbitals as bonded
LO1 bonded to LO2 if Kij(LO1,LO2)>sl1
(LO1 is occupied, LO2 is virtual)
sl2 threshold to consider 2 pairs of LOs as bonded
(LO1,LO2) bonded to i(LO3,LO4)
if any (Kij(LO1/LO2,LO3/LO4)>sl2)
(introduce dispersive terms)
sli as sl1 and sl2, for integrals
(LO1 LO2 || LO3 LO4)
(one threshold only: sli1=sli2)
zone ' ' To define different zones of the molecule with
different sl,sl2 and sli thresholds
default: one zone (the whole molecule),
same sl,sl2 and sli on the whole molecule.
1. The zones are defined using file .LOinfo
created at the localisation step
- Edit the file .LOinfo
structure of .LOinfo:
column 1: rank of LO in dolo or lewis
column 2: rank of LO in ijkloc (and casdiloc)
column 3: LO label
column 4: OCC/VIRT
column 5: type of LO: SIG/PI/LP/DIFF_S/DIFF/PX...
column 6: number of atoms in LO
column 7...: atoms of LO
example of 3 zones:
zone 0 contains active orbitals
add LOs to zone 0: example
zone(1)='+orb:PI;+N:10;+typ:DIFF_PX'
adds to zone 0:
. LOs for which the string "PI" is present
in label (column 3)
. LO of rank 10 in column 2
. LO for which the string "DIFF_PX" is present
in column 5
no other possibility for the moment
idem to fill zone 1. Give zone(2)=
Rem: LOs already defined in zone 0 remain in
zone 0!
Once given all zones until zone_n,
the remaining LOs are in zone_(n+1)
2. The zones are defined by the atoms A1,A2,A3.
example of 3 zones:
Zone 0: all atoms, unless redefined after
zone 1: a part of the molecule,
defined by atoms A1,A2,A3.
zone 1 = all orbitals on A1, A2 or A3
zone 2: another part of the molecule,
defined by atoms A4,A5
Data: zone='A1,A2,A3','A4,A5',sl=0.001,0.003,0.01
sli=0.0001,0.0003,0.001,sl2=0.0001,0.0003,0.001
zone 0: sl=0.001,sli=0.0001,sl2=0.0001
zone 1: sl=0.003,sli=0.0003,sl2=0.0003
zone 2: sl=0.01,sli=0.001,sl2=0.001
data of type "1." cannot be mixed with data "2."
The program finds whether types 1. or 2. is used
no further indicqtion is needed.
Warning: zones with lowests rank
correspond to the most important
parts of the molecule
itest(29)=0 : (defaut) zone de la liaison i-j = min((zone(i),zone(j))
itest(29)=1 zone de la liaison i-j = max((zone(i),zone(j))
itest(29)=2 zone de la liaison i-j = moyenne((zone(i),zone(j)),
Notice: itest(29)=0 corresponds to the LARGEST space, 1 to the smallest
2 is inbetween
et les seuils consideres sont la moyenne entre les seuils des zones de i et j
ysuiv,isuiv,suiv:
ysuiv F T: The converged eigenvectors correspond to the
trial ones, in the same order
suiv 0.8 in ysuiv, "correspond" means the overlap between
trial and converged vectors is larger or equal
to suiv
isuiv nvec+3 the maximum number of vectors to be computed in
the seach of vectors corresponding to the guess.
ycaspair F T: when two bonds (occ,virt) are linked to the
CAS, they authomatically form a bond pair
sl 0.01 when liens='KIJ': threshold of the exchange
integrals to consider two orbitals as linked.
s 0.03 threshold for printing of the determinants and
coefficients of the eigenvector(s)
stop 'fin' eventually stops the program before end
'fin': full calculation
'NDET': stops after calculation of the nb of det
'TOPO'; stops after calculation of TOPO matrix
'SL': analyses thresholds and zones, then stops
'ESSAI': computes trial vectors and stops
info 'Infoloc' suffix of the name of infoloc file
info1 ' ' name of the infoloc file. If info1=' ', the name
is prefix//info
other file names: same rules
mono='Monoloc', topo, ijclloc2, ijclloc3, ijclloc4,
davec,
**************** Size Consistent Dressing
mhab 0 0: no dressing
1: CEPA_0 dressing (Correlation Energy)
2: improved CEPA_0 dressing (Correlation Energy,
without redondants)
3: Class Dressing
nhab 1 Reference eigenvector for dressing
iterh 2 davidson iteration after which dressing begins
note: if mhab/=0 nessai is put to 3
ytestgendet F T : et mprint(7)=1 : ecrit les determinants
***************if nessai=1:
for each vector:
&locess
it= holes
ip= particles
c= active occupation
v= 0. coefficient
end of vector:
&locess c='FIN' / or
&locess c='END' /
example (nvec=2)
&locess c='20',v=1., /
&locess c='fin' /
&locess c='+-',v=1. /
&locess c='-+',v=-1. /
&locess c='fin' /
***************if nessai=2:
reads trial vector on file ess1
default: ess1="prefix"ess
the name ess1 may be modified in namelist &cdifil
***************if liens='ATOM':
1. Condition: each bond name (O_....) must contain the name of the atoms
involved in the bond. No other information must contain
the name of an atom (be careful with "sigma" if there is a "Si" atom...)
2. all couple of bonds containing the same atom are authomatically linked
3. links with the CAS: data:
&loc_at
CAS
list of atoms
end
all bonds containing an atom of the list are linked to the CAS
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