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