mirror of
https://github.com/LCPQ/Cost_package.git
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125 lines
3.2 KiB
Plaintext
125 lines
3.2 KiB
Plaintext
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***********
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* MOLCOST *
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***********
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Interface between molcas and the toulouse programs
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I What does the program?
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1. After seward
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- generates an formatted Info file containing various information about
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the system studied
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- generates an unformatted Mono file containing one-electron operators
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2. After motra
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generates the same files, with Molecular Orbital information if files
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TraOne and TraInt exist.
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II. DATA
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a namelist
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&cost
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prefix='Project.' (required data)
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molcas= version of molcas: 4 or 5 or 54 (default 0: in that case, molcost
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analizes the OneInt file to get the molcas value)
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ycl= T: generates a formatted file of MO integrals (default F)
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yao= T: reads and interfaces the AO integrals (default T)
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ymo= T: reads and interfaces the OM integrals (default T)
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ybas= T: reads and interfaces the COM file (default F)
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ysym= T: the one-electron operators in the Mono file are
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square matrices
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F: the one-electron operators in the Mono file are
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trianguler matrices (default F)
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(see in paragraph IV the form of file Mono)
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fermi= 0: fermi level (number of occupied orbitals in each symmetry)
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(required if molcost runs after motra)
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ychol= F: T in Cholesky calculation
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III. Aspect of the Info file (example of ethylene molecule) ("prefix"Info)
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=============================================
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File: C2H4.Info
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created by molcost
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date:
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=============================================
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&cost_AO
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nsym=8
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isym= 6, 6, 3, 3, 1, 1, 0, 0,
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norb= 20
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its=
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1,2,3,4,5,6,7,8,
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2,1,4,3,6,5,8,7,
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3,4,1,2,7,8,5,6,
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4,3,2,1,8,7,6,5,
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5,6,7,8,1,2,3,4,
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6,5,8,7,2,1,4,3,
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7,8,5,6,3,4,1,2,
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8,7,6,5,4,3,2,1,
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enuc= 33.382397244601
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natom= 2
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coor=
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1.2651715494, 0.0000000000, 0.0000000000,
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2.2159663935, 1.8187044168, 0.0000000000,
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atom=
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'C ','H ',
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label=
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'C 1s ','C 1s ','C 1s ','C 2px ','H 1s ',
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'H 1s ','C 1s ','C 1s ','C 1s ','C 2px ',
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'H 1s ','H 1s ','C 2py ','H 1s ','H 1s ',
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'C 2py ','H 1s ','H 1s ','C 2pz ','C 2pz ',
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/
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if Info is created after motra, a second namelist appears:
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&cost_MO
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nsym=8,norb= 20,noc= 8
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itsym=
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1,1,1,2,2,3,4,5,1,1,1,2,2,2,2,3,3,4,4,6,
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isym= 6, 6, 3, 3, 1, 1, 0, 0,
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frozen= 0, 0, 0, 0, 0, 0, 0, 0,
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enuc= 0.333823972446E+02
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ycl=F
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&end
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IV. How to read the unformatted Mono file ("prefix"Mono)
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open(1,file=...)
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1. ysym=F (one-eletron operators in triangular form)
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a. seek the label:
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- One-electrons integrals: label= '==ONEINT MATRIX (TOTAL)'
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- Overlap matrix: label= '==OVERLAP MATRIX (SYM)'
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character*80 aa
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do
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read(1) aa
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if(trim(aa).eq.label) then
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b. read the operator
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- read the length of the operator, the number of symmetries,
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the number of orbitals by symmetry
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read(1) len,nsym,(isym(k),k=1,nsym)
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- read the operator
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read(1) hmono(1:len)
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endif
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enddo
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other one electron operators must be added...
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