LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00
Code Issues Releases Wiki Activity

Fixed MOGuess

Browse Source
This commit is contained in:
Anthony Scemama 2017-09-13 18:23:20 +02:00
parent 53bca8fc92
commit 972147dc6f
2 changed files with 5 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
ocaml/qptypes_generator.ml
View File

@ -4,7 +4,7 @@ let global_replace x =
|> Str.global_replace (Str.regexp "Float.of_string") "float_of_string"
|> Str.global_replace (Str.regexp "Int.to_string") "string_of_int"
|> Str.global_replace (Str.regexp "Int.of_string") "int_of_string"
|> Str.global_replace (Str.regexp "String.\(to\|of\)_string") ""
|> Str.global_replace (Str.regexp "String.\\(to\\|of\\)_string") ""
let input_data = "
* Positive_float : float
@ -184,7 +184,7 @@ end = struct
| HCore -> \"HCore\"
let of_string s =
match (String.lowercase s) with
match (String.lowercase_ascii s) with
| \"huckel\" -> Huckel
| \"hcore\" -> HCore
| _ -> raise (Invalid_argument (\"Wrong Guess type : \"^s))
@ -207,7 +207,7 @@ end = struct
| Write -> \"Write\"
| None -> \"None\"
let of_string s =
match (String.lowercase s) with
match (String.lowercase_ascii s) with
| \"read\" -> Read
| \"write\" -> Write
| \"none\" -> None

4
src/MOGuess/H_CORE_guess.irp.f
View File

@ -1,9 +1,9 @@
program H_CORE_guess
program H_CORE_guess_prog
BEGIN_DOC
! Produce `H_core` MO orbital
! output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
END_DOC
implicit none
character*(64) :: label
call h_core_guess
call hcore_guess
end