GamessReader : reading gamess binary files.
BinaryFile
(filename, mode='r', order='fortran')[source]¶Bases: object
Class representing a binary file (C or Fortran ordered).
file
= None¶The file handler.
order
= None¶The order for file (‘c’ or ‘fortran’).
read
(dtype, shape=(1, ))[source]¶Read an array of dtype and shape from current position.
shape must be any tuple made of integers or even () for scalars.
The current position will be updated to point to the end of read data.
seek
(offset, whence=0)[source]¶Move to new file position.
Argument offset is a byte count. Optional argument whence defaults to 0 (offset from start of file, offset should be >= 0); other values are 1 (move relative to current position, positive or negative), and 2 (move relative to end of file, usually negative, although many platforms allow seeking beyond the end of a file). If the file is opened in text mode, only offsets returned by tell() are legal. Use of other offsets causes undefined behavior.
DictionaryFile
(filename, irecln=4090, int_size=8)[source]¶Bases: chemtools.calculators.gamessreader.BinaryFile
Wrapper for reading GAMESS(US) dictionary file (*.F10).
GamessFortranReader
(log)[source]¶Bases: object
get_onee_size
(aos=True)[source]¶Get the size of the vector holding upper (or lower) triangle of a square matrix of size naos or nmos.
get_twoe_size
(aos=False)[source]¶Get the size of the 1d vector holding upper (or lower) triangle of a supermatrix of size nmos (2RDM and two-electrons integrals).
GamessReader
(log)[source]¶Bases: object
get_onee_size
(aos=True)[source]¶Get the size of the vector holding upper (or lower) triangle of a square matrix of size naos or nmos.
SequentialFile
(filename, logfile=None)[source]¶Bases: chemtools.calculators.gamessreader.BinaryFile
get_index_buffsize
(buff_size, int_size)[source]¶Return the index buffer size for reading 2-electron integrals
ijkl
(i, j, k, l)[source]¶Based on the four orbital indices i,j,k,l return the address in the 1d vector.
read_ci_coeffs
()[source]¶Read CI coefficients from file NFT12 and return them as a numpy array of floats.
readseq
(buff_size=15000, int_size=8, mos=False, skip_first=False)[source]¶Read FORTRAN sequential unformatted file with two-electron quantities:
NINTMX
variable and in
Linux version is equal to 15000 which is the default
valuei
(of the MO) is i<255
then
large_labels
should be False
(case LABSIZ=1
in gamessus), otherwise set to True
(case LABSIZ=2
in gamess(us),factor
(i, j, k, l)[source]¶Based on the orbitals indices return the factor that takes into account the index permutational symmetry.
ijkl
(i, j, k, l)[source]¶Based on the four orbital indices i, j, k, l return the address in the 1d vector.
rec
¶alias of record