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