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docsting fix
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chrisjsewell committed Jul 18, 2019
1 parent c4ebeb1 commit b4bb267
Showing 1 changed file with 20 additions and 18 deletions.
38 changes: 20 additions & 18 deletions aiida_crystal17/parsers/raw/crystal_fort25.py
Original file line number Diff line number Diff line change
Expand Up @@ -20,24 +20,26 @@ def parse_crystal_fort25(content):
-----
File Format:
1ST RECORD : -%-,IHFERM,TYPE,NROW,NCOL,DX,DY,COSXY (format : A3,I1,A4,2I5,1P,(3E12.5))
2ND RECORD : X0,Y0 (format : 1P,6E12.5)
3RD RECORD : I1,I2,I3,I4,I5,I6 (format : 6I3)
4TH RECORD
AND FOLLOWING : ((RDAT(I,J),I=1,NROW),J=1,NCOL) (format : 1P,6E12.5)
Meaning of the variables:
1 NROW 1 (DOSS are written one projection at a time)
NCOL number of energy points in which the DOS is calculated
DX energy increment (hartree)
DY not used
COSXY Fermi energy (hartree)
2 X0 energy corresponding to the first point
Y0 not used
3 I1 number of the projection;
I2 number of atomic orbitals of the projection;
I3,I4,I5,I6 not used
4 RO(J),J=1,NCOL DOS: density of states ro(eps(j)) (atomic units).
::
1ST RECORD : -%-,IHFERM,TYPE,NROW,NCOL,DX,DY,COSXY (format : A3,I1,A4,2I5,1P,(3E12.5))
2ND RECORD : X0,Y0 (format : 1P,6E12.5)
3RD RECORD : I1,I2,I3,I4,I5,I6 (format : 6I3)
4TH RECORD
AND FOLLOWING : ((RDAT(I,J),I=1,NROW),J=1,NCOL) (format : 1P,6E12.5)
Meaning of the variables:
1 NROW 1 (DOSS are written one projection at a time)
NCOL number of energy points in which the DOS is calculated
DX energy increment (hartree)
DY not used
COSXY Fermi energy (hartree)
2 X0 energy corresponding to the first point
Y0 not used
3 I1 number of the projection;
I2 number of atomic orbitals of the projection;
I3,I4,I5,I6 not used
4 RO(J),J=1,NCOL DOS: density of states ro(eps(j)) (atomic units).
"""
system_type = None
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