diff --git a/docs/mo.html b/docs/mo.html index 1a36691..94cc3d7 100644 --- a/docs/mo.html +++ b/docs/mo.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> - + Molecular orbitals @@ -272,46 +272,46 @@ org_html_manager.setup(); // activate after the parameters are set

Table of Contents

-
-

1 Summmary

+
+

1 Summmary

-
-

2 Frozen core

+
+

2 Frozen core

Defines how the core electrons are frozen, for each atom.

-
-

2.1 Type

+
+

2.1 Type

-
type kind =
+
type kind =
   | All_electron
   | Small
   | Large
@@ -325,8 +325,8 @@ Defines how the core electrons are frozen, for each atom.
-
-

2.2 Creation

+
+

2.2 Creation

val make : kind -> Particles.Nuclei.t -> t
@@ -362,7 +362,7 @@ Defines how the core electrons are frozen, for each atom.
 
 
 
-
+
 let f = Frozen_core.(make Small nuclei) ;;
 val f : Frozen_core.t = [|0; 2; 2; 0|]
 
@@ -372,8 +372,8 @@ val f : Frozen_core.t = [|0; 2; 2; 0|]
-
-

2.3 Access

+
+

2.3 Access

val num_elec : t -> int
@@ -402,7 +402,7 @@ val f : Frozen_core.t = [|0; 2; 2; 0|]
 
 
 
-
+
 Frozen_core.num_elec f ;;
 - : int = 4
 
@@ -412,8 +412,8 @@ Frozen_core.num_mos f ;;
-
-

2.4 Printers

+
+

2.4 Printers

val pp : Format.formatter -> t -> unit
@@ -423,8 +423,8 @@ Frozen_core.num_mos f ;;
-
-

3 Orbital localization

+
+

3 Orbital localization

Molecular orbital localization function. @@ -440,11 +440,11 @@ Edmiston-Rudenberg:

-
-

3.1 Type

+
+

3.1 Type

-
open Linear_algebra
+
open Linear_algebra
 
 type localization_kind =
   | Edmiston
@@ -464,16 +464,16 @@ Edmiston-Rudenberg:
-
-

3.2 Edmiston-Rudenberg

+
+

3.2 Edmiston-Rudenberg

-
-

3.3 Boys

+
+

3.3 Boys

-
-

3.4 Access

+
+

3.4 Access

val kind         : t -> localization_kind
@@ -522,8 +522,8 @@ Edmiston-Rudenberg:
-
-

3.5 Printers

+
+

3.5 Printers

(*
@@ -534,14 +534,14 @@ Edmiston-Rudenberg:
-
-

3.6 Tests

+
+

3.6 Tests

Author: Anthony Scemama

-

Created: 2021-02-01 Mon 16:35

+

Created: 2021-02-03 Wed 08:50

Validate

diff --git a/docs/top.html b/docs/top.html index 779d020..b7d7f7b 100644 --- a/docs/top.html +++ b/docs/top.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> - + Top-level @@ -250,18 +250,18 @@ org_html_manager.setup(); // activate after the parameters are set

Table of Contents

-
-

1 Summmary

+
+

1 Summmary

Author: Anthony Scemama

-

Created: 2021-02-01 Mon 16:35

+

Created: 2021-02-03 Wed 08:50

Validate

diff --git a/mo/lib/localization.ml b/mo/lib/localization.ml index e4d54fd..a35df1b 100644 --- a/mo/lib/localization.ml +++ b/mo/lib/localization.ml @@ -321,7 +321,7 @@ let to_basis t = Matrix.to_col_vecs data.coefficients in selected_mos t - |> List.iteri (fun i j -> mo_coef_array.(j) <- new_mos.(i)) ; + |> List.iteri (fun i j -> mo_coef_array.(j-1) <- new_mos.(i)) ; let mo_coef = Matrix.of_col_vecs mo_coef_array in Basis.make ~simulation ~mo_type:(Localized "Boys") ~mo_occupation ~mo_coef () (* Access:2 ends here *) diff --git a/mo/localization.org b/mo/localization.org index 2aa12bb..aa8deb3 100644 --- a/mo/localization.org +++ b/mo/localization.org @@ -381,7 +381,7 @@ let to_basis t = Matrix.to_col_vecs data.coefficients in selected_mos t - |> List.iteri (fun i j -> mo_coef_array.(j) <- new_mos.(i)) ; + |> List.iteri (fun i j -> mo_coef_array.(j-1) <- new_mos.(i)) ; let mo_coef = Matrix.of_col_vecs mo_coef_array in Basis.make ~simulation ~mo_type:(Localized "Boys") ~mo_occupation ~mo_coef ()