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Renamed Gaussian_basis into Gaussian

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This commit is contained in:
Anthony Scemama 2020-10-10 10:59:09 +02:00
parent 357bb0289a
commit 62eacf4146
52 changed files with 34 additions and 34 deletions
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2
ao/lib/basis.ml
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@ -14,7 +14,7 @@ let of_nuclei_and_basis_filename ?(kind=`Gaussian) ?operators ?(cartesian=false)
match kind with match kind with
| `Gaussian -> | `Gaussian ->
let basis = let basis =
Gaussian_basis.Basis.of_nuclei_and_basis_filename ~nuclei filename Gaussian.Basis.of_nuclei_and_basis_filename ~nuclei filename
in in
let ao_basis = let ao_basis =
Gaussian (Basis_gaussian.make ~basis ?operators ~cartesian nuclei ) Gaussian (Basis_gaussian.make ~basis ?operators ~cartesian nuclei )

4
ao/lib/basis_gaussian.ml
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@ -1,9 +1,9 @@
open Linear_algebra open Linear_algebra
open Gaussian_basis open Gaussian
open Gaussian_integrals open Gaussian_integrals
open Operators open Operators
module Basis = Gaussian_basis.Basis module Basis = Gaussian.Basis
type t = type t =
{ {

6
ao/lib/basis_gaussian.mli
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@ -12,7 +12,7 @@ type t
val size : t -> int val size : t -> int
(** Number of atomic orbitals *) (** Number of atomic orbitals *)
val basis : t -> Gaussian_basis.Basis.t val basis : t -> Gaussian.Basis.t
(** One-electron basis set *) (** One-electron basis set *)
val overlap : t -> Overlap.t val overlap : t -> Overlap.t
@ -45,14 +45,14 @@ val kin_ints : t -> Kinetic.t
val cartesian : t -> bool val cartesian : t -> bool
(** If true, use cartesian Gaussians (6d, 10f, ...) *) (** If true, use cartesian Gaussians (6d, 10f, ...) *)
val values : t -> Coordinate.t -> Gaussian_basis.Basis.t Vector.t val values : t -> Coordinate.t -> Gaussian.Basis.t Vector.t
(** Values of the AOs evaluated at a given point *) (** Values of the AOs evaluated at a given point *)
(** {1 Creators} *) (** {1 Creators} *)
val make : basis:Gaussian_basis.Basis.t -> ?operators:Operator.t list -> val make : basis:Gaussian.Basis.t -> ?operators:Operator.t list ->
?cartesian:bool -> Nuclei.t -> t ?cartesian:bool -> Nuclei.t -> t
(** Creates the data structure for atomic orbitals from a Gaussian basis and the (** Creates the data structure for atomic orbitals from a Gaussian basis and the
molecular geometry {Nuclei.t} *) molecular geometry {Nuclei.t} *)

2
ao/lib/dune
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@ -6,7 +6,7 @@
(libraries (libraries
qcaml.common qcaml.common
qcaml.particles qcaml.particles
qcaml.gaussian_basis qcaml.gaussian
qcaml.gaussian_integrals qcaml.gaussian_integrals
qcaml.operators qcaml.operators
) )

2
ao/test/ao_basis_gaussian.ml
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@ -1,6 +1,6 @@
open Alcotest open Alcotest
open Gaussian_integrals open Gaussian_integrals
open Gaussian_basis open Gaussian
open Particles open Particles
open Operators open Operators
open Linear_algebra open Linear_algebra

0
gaussian_basis/lib/atomic_shell.ml → gaussian/lib/atomic_shell.ml
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0
gaussian_basis/lib/atomic_shell.mli → gaussian/lib/atomic_shell.mli
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0
gaussian_basis/lib/atomic_shell_pair.ml → gaussian/lib/atomic_shell_pair.ml
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0
gaussian_basis/lib/atomic_shell_pair.mli → gaussian/lib/atomic_shell_pair.mli
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0
gaussian_basis/lib/atomic_shell_pair_couple.ml → gaussian/lib/atomic_shell_pair_couple.ml
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0
gaussian_basis/lib/atomic_shell_pair_couple.mli → gaussian/lib/atomic_shell_pair_couple.mli
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0
gaussian_basis/lib/basis.ml → gaussian/lib/basis.ml
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0
gaussian_basis/lib/basis.mli → gaussian/lib/basis.mli
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0
gaussian_basis/lib/contracted_shell.ml → gaussian/lib/contracted_shell.ml
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0
gaussian_basis/lib/contracted_shell.mli → gaussian/lib/contracted_shell.mli
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0
gaussian_basis/lib/contracted_shell_pair.ml → gaussian/lib/contracted_shell_pair.ml
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0
gaussian_basis/lib/contracted_shell_pair.mli → gaussian/lib/contracted_shell_pair.mli
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0
gaussian_basis/lib/contracted_shell_pair_couple.ml → gaussian/lib/contracted_shell_pair_couple.ml
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0
gaussian_basis/lib/contracted_shell_pair_couple.mli → gaussian/lib/contracted_shell_pair_couple.mli
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4
gaussian_basis/lib/dune → gaussian/lib/dune
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@ -1,8 +1,8 @@
; name = name of the supermodule that will wrap all source files as submodules ; name = name of the supermodule that will wrap all source files as submodules
; public_name = name of the library for ocamlfind and opam ; public_name = name of the library for ocamlfind and opam
(library (library
(name gaussian_basis) (name gaussian)
(public_name qcaml.gaussian_basis) (public_name qcaml.gaussian)
(libraries (libraries
str str
qcaml.common qcaml.common

0
gaussian_basis/lib/general_basis.ml → gaussian/lib/general_basis.ml
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0
gaussian_basis/lib/general_basis.mli → gaussian/lib/general_basis.mli
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0
gaussian_basis/lib/primitive_shell.ml → gaussian/lib/primitive_shell.ml
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0
gaussian_basis/lib/primitive_shell.mli → gaussian/lib/primitive_shell.mli
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0
gaussian_basis/lib/primitive_shell_pair.ml → gaussian/lib/primitive_shell_pair.ml
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0
gaussian_basis/lib/primitive_shell_pair.mli → gaussian/lib/primitive_shell_pair.mli
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0
gaussian_basis/lib/primitive_shell_pair_couple.ml → gaussian/lib/primitive_shell_pair_couple.ml
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0
gaussian_basis/lib/primitive_shell_pair_couple.mli → gaussian/lib/primitive_shell_pair_couple.mli
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2
gaussian_basis/test/dune → gaussian/test/dune
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@ -3,6 +3,6 @@
(libraries (libraries
alcotest alcotest
qcaml.particles qcaml.particles
qcaml.gaussian_basis qcaml.gaussian
) )
(synopsis "Tests for Gaussian basis sets")) (synopsis "Tests for Gaussian basis sets"))

2
gaussian_basis/test/general_basis.ml → gaussian/test/general_basis.ml
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@ -1,6 +1,6 @@
open Common open Common
open Particles open Particles
open Gaussian_basis open Gaussian
open Alcotest open Alcotest
let wd = Common.Qcaml.root ^ Filename.dir_sep ^ "test" let wd = Common.Qcaml.root ^ Filename.dir_sep ^ "test"

2
gaussian_integrals/lib/dune
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@ -7,7 +7,7 @@
str str
qcaml.common qcaml.common
qcaml.linear_algebra qcaml.linear_algebra
qcaml.gaussian_basis qcaml.gaussian
qcaml.operators qcaml.operators
) )
(modules_without_implementation matrix_on_basis) (modules_without_implementation matrix_on_basis)

2
gaussian_integrals/lib/electron_nucleus.ml
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@ -3,7 +3,7 @@
include Common include Common
include Particles include Particles
include Linear_algebra include Linear_algebra
include Gaussian_basis include Gaussian
open Util open Util
open Constants open Constants

2
gaussian_integrals/lib/electron_nucleus.mli
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@ -9,7 +9,7 @@ $$ %}
include module type of Matrix_on_basis include module type of Matrix_on_basis
open Particles open Particles
open Gaussian_basis open Gaussian
val of_basis_nuclei : basis:Basis.t -> Nuclei.t -> t val of_basis_nuclei : basis:Basis.t -> Nuclei.t -> t
(** Build from a {Basis.t} and the nuclei (coordinates and charges). *) (** Build from a {Basis.t} and the nuclei (coordinates and charges). *)

2
gaussian_integrals/lib/eri.ml
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@ -1,7 +1,7 @@
(** Electron-electron repulsion integrals *) (** Electron-electron repulsion integrals *)
open Common open Common
open Gaussian_basis open Gaussian
module Csp = Contracted_shell_pair module Csp = Contracted_shell_pair
module Cspc = Contracted_shell_pair_couple module Cspc = Contracted_shell_pair_couple

2
gaussian_integrals/lib/eri_long_range.ml
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@ -3,7 +3,7 @@
*) *)
open Common open Common
open Gaussian_basis open Gaussian
open Operators open Operators
module Csp = Contracted_shell_pair module Csp = Contracted_shell_pair

2
gaussian_integrals/lib/f12_rr.ml
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@ -1,5 +1,5 @@
open Common open Common
open Gaussian_basis open Gaussian
module Am = Angular_momentum module Am = Angular_momentum
module Asp = Atomic_shell_pair module Asp = Atomic_shell_pair

2
gaussian_integrals/lib/kinetic.ml
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@ -1,6 +1,6 @@
open Common open Common
open Linear_algebra open Linear_algebra
open Gaussian_basis open Gaussian
open Util open Util
open Constants open Constants

2
gaussian_integrals/lib/matrix_on_basis.mli
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@ -1,6 +1,6 @@
(** Signature for matrices built on the {!Basis.t} *) (** Signature for matrices built on the {!Basis.t} *)
open Gaussian_basis open Gaussian
open Linear_algebra open Linear_algebra
type t = (Basis.t, Basis.t) Matrix.t type t = (Basis.t, Basis.t) Matrix.t

2
gaussian_integrals/lib/multipole.ml
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@ -1,6 +1,6 @@
open Common open Common
open Linear_algebra open Linear_algebra
open Gaussian_basis open Gaussian
open Constants open Constants
type t = (Basis.t, Basis.t) Matrix.t array type t = (Basis.t, Basis.t) Matrix.t array

2
gaussian_integrals/lib/multipole.mli
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@ -10,7 +10,7 @@
*) *)
open Linear_algebra open Linear_algebra
open Gaussian_basis open Gaussian
type t = (Basis.t, Basis.t) Matrix.t array type t = (Basis.t, Basis.t) Matrix.t array

2
gaussian_integrals/lib/one_electron_rr.ml
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@ -2,7 +2,7 @@ open Common
open Particles open Particles
open Util open Util
open Constants open Constants
open Gaussian_basis open Gaussian
exception NullPair exception NullPair

2
gaussian_integrals/lib/orthonormalization.ml
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@ -1,6 +1,6 @@
open Common open Common
open Linear_algebra open Linear_algebra
open Gaussian_basis open Gaussian
module Am = Angular_momentum module Am = Angular_momentum
module Bs = Basis module Bs = Basis

2
gaussian_integrals/lib/orthonormalization.mli
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@ -1,6 +1,6 @@
(** Orthonormalization of the basis. *) (** Orthonormalization of the basis. *)
open Gaussian_basis open Gaussian
open Linear_algebra open Linear_algebra
type t = (Basis.t, Basis.t) Matrix.t type t = (Basis.t, Basis.t) Matrix.t

2
gaussian_integrals/lib/overlap.ml
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@ -1,6 +1,6 @@
open Common open Common
open Linear_algebra open Linear_algebra
open Gaussian_basis open Gaussian
open Util open Util
open Constants open Constants

2
gaussian_integrals/lib/screened_eri.ml
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@ -1,7 +1,7 @@
(** Screened Electron-electron repulsion integrals (Yukawa potential). Required for F12/r12. *) (** Screened Electron-electron repulsion integrals (Yukawa potential). Required for F12/r12. *)
open Common open Common
open Gaussian_basis open Gaussian
open Operators open Operators
module Csp = Contracted_shell_pair module Csp = Contracted_shell_pair

2
gaussian_integrals/lib/two_electron_integrals.ml
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@ -3,7 +3,7 @@
open Common open Common
open Linear_algebra open Linear_algebra
open Gaussian_basis open Gaussian
open Operators open Operators
open Constants open Constants

2
gaussian_integrals/lib/two_electron_integrals.mli
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@ -6,7 +6,7 @@
*) *)
open Common open Common
open Gaussian_basis open Gaussian
open Linear_algebra open Linear_algebra
open Operators open Operators

2
gaussian_integrals/lib/two_electron_rr.ml
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@ -1,5 +1,5 @@
open Common open Common
open Gaussian_basis open Gaussian
module Am = Angular_momentum module Am = Angular_momentum
module Asp = Atomic_shell_pair module Asp = Atomic_shell_pair

2
gaussian_integrals/lib/two_electron_rr_vectorized.ml
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@ -1,5 +1,5 @@
open Common open Common
open Gaussian_basis open Gaussian
open Linear_algebra open Linear_algebra
module Am = Angular_momentum module Am = Angular_momentum

2
gaussian_integrals/test/general_basis.ml
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@ -1,6 +1,6 @@
open Common open Common
open Particles open Particles
open Gaussian_basis open Gaussian
open Alcotest open Alcotest
let wd = Common.Qcaml.root ^ Filename.dir_sep ^ "test" let wd = Common.Qcaml.root ^ Filename.dir_sep ^ "test"

2
qcaml/lib/dune
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@ -6,7 +6,7 @@
(libraries (libraries
qcaml.common qcaml.common
qcaml.particles qcaml.particles
qcaml.gaussian_basis qcaml.gaussian
qcaml.gaussian_integrals qcaml.gaussian_integrals
qcaml.operators qcaml.operators
qcaml.ao qcaml.ao

2
qcaml/lib/qcaml.ml
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@ -1,6 +1,6 @@
module Common = Common module Common = Common
module Ao = Ao module Ao = Ao
module Gaussian_basis = Gaussian_basis module Gaussian = Gaussian
module Gaussian_integrals = Gaussian_integrals module Gaussian_integrals = Gaussian_integrals
module Linear_algebra = Linear_algebra module Linear_algebra = Linear_algebra
module Operators = Operators module Operators = Operators