File: tut_emil.rst

package info (click to toggle)
openmolcas 25.02-2
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid, trixie
  • size: 170,204 kB
  • sloc: f90: 498,088; fortran: 139,779; python: 13,587; ansic: 5,745; sh: 745; javascript: 660; pascal: 460; perl: 325; makefile: 17
file content (46 lines) | stat: -rw-r--r-- 1,069 bytes parent folder | download | duplicates (3)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
.. _TUT\:sec\:environment:

Environment and EMIL Commands
=============================

The following are basic and most common commands for the |molcas| environment variables and input language (EMIL):

.. class:: variablelist

:variable:`MOLCAS`
  |molcas| home directory.

:variable:`MOLCAS_MEM`
  Memory definition in Mb. Default 1024.

:variable:`MOLCAS_PRINT`
  Printing level: 2 Normal, 3 Verbose

:variable:`MOLCAS_PROJECT`
  Name used for the project/files.

:variable:`MOLCAS_WORKDIR`
  Scratch directory for intermediate files.

.. class:: commandlist

:command:`>> Do While`
  Start of a loop in an input file for geometry optimization with conditional termination.

:command:`>> Foreach`
  Start of a loop in an input file over a number of items.

:command:`>> EndDo`
  End of a loop in an input file.

:command:`>> If ( condition )`
  Start of If block.

:command:`>> EndIf`
  End of If block.

:command:`>> Label Mark`
  Setting the label "Mark" in the input.

:command:`>> Goto Mark`
  Forward jump to the label "Mark" skipping that part of the input.