diff --git a/ao/lib/basis.ml b/ao/lib/basis.ml index 81b46f4..6867f76 100644 --- a/ao/lib/basis.ml +++ b/ao/lib/basis.ml @@ -14,7 +14,7 @@ let of_nuclei_and_basis_filename ?(kind=`Gaussian) ?operators ?(cartesian=false) match kind with | `Gaussian -> let basis = - Gaussian_basis.Basis.of_nuclei_and_basis_filename ~nuclei filename + Gaussian.Basis.of_nuclei_and_basis_filename ~nuclei filename in let ao_basis = Gaussian (Basis_gaussian.make ~basis ?operators ~cartesian nuclei ) diff --git a/ao/lib/basis_gaussian.ml b/ao/lib/basis_gaussian.ml index 36ee919..0122ec6 100644 --- a/ao/lib/basis_gaussian.ml +++ b/ao/lib/basis_gaussian.ml @@ -1,9 +1,9 @@ open Linear_algebra -open Gaussian_basis +open Gaussian open Gaussian_integrals open Operators -module Basis = Gaussian_basis.Basis +module Basis = Gaussian.Basis type t = { diff --git a/ao/lib/basis_gaussian.mli b/ao/lib/basis_gaussian.mli index 9b62166..dfc2630 100644 --- a/ao/lib/basis_gaussian.mli +++ b/ao/lib/basis_gaussian.mli @@ -12,7 +12,7 @@ type t val size : t -> int (** Number of atomic orbitals *) -val basis : t -> Gaussian_basis.Basis.t +val basis : t -> Gaussian.Basis.t (** One-electron basis set *) val overlap : t -> Overlap.t @@ -45,14 +45,14 @@ val kin_ints : t -> Kinetic.t val cartesian : t -> bool (** 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 *) (** {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 (** Creates the data structure for atomic orbitals from a Gaussian basis and the molecular geometry {Nuclei.t} *) diff --git a/ao/lib/dune b/ao/lib/dune index 379db74..756db5f 100644 --- a/ao/lib/dune +++ b/ao/lib/dune @@ -6,7 +6,7 @@ (libraries qcaml.common qcaml.particles - qcaml.gaussian_basis + qcaml.gaussian qcaml.gaussian_integrals qcaml.operators ) diff --git a/ao/test/ao_basis_gaussian.ml b/ao/test/ao_basis_gaussian.ml index b68d948..cfd461c 100644 --- a/ao/test/ao_basis_gaussian.ml +++ b/ao/test/ao_basis_gaussian.ml @@ -1,6 +1,6 @@ open Alcotest open Gaussian_integrals -open Gaussian_basis +open Gaussian open Particles open Operators open Linear_algebra diff --git a/gaussian_basis/lib/atomic_shell.ml b/gaussian/lib/atomic_shell.ml similarity index 100% rename from gaussian_basis/lib/atomic_shell.ml rename to gaussian/lib/atomic_shell.ml diff --git a/gaussian_basis/lib/atomic_shell.mli b/gaussian/lib/atomic_shell.mli similarity index 100% rename from gaussian_basis/lib/atomic_shell.mli rename to gaussian/lib/atomic_shell.mli diff --git a/gaussian_basis/lib/atomic_shell_pair.ml b/gaussian/lib/atomic_shell_pair.ml similarity index 100% rename from gaussian_basis/lib/atomic_shell_pair.ml rename to gaussian/lib/atomic_shell_pair.ml diff --git a/gaussian_basis/lib/atomic_shell_pair.mli b/gaussian/lib/atomic_shell_pair.mli similarity index 100% rename from gaussian_basis/lib/atomic_shell_pair.mli rename to gaussian/lib/atomic_shell_pair.mli diff --git a/gaussian_basis/lib/atomic_shell_pair_couple.ml b/gaussian/lib/atomic_shell_pair_couple.ml similarity index 100% rename from gaussian_basis/lib/atomic_shell_pair_couple.ml rename to gaussian/lib/atomic_shell_pair_couple.ml diff --git a/gaussian_basis/lib/atomic_shell_pair_couple.mli b/gaussian/lib/atomic_shell_pair_couple.mli similarity index 100% rename from gaussian_basis/lib/atomic_shell_pair_couple.mli rename to gaussian/lib/atomic_shell_pair_couple.mli diff --git a/gaussian_basis/lib/basis.ml b/gaussian/lib/basis.ml similarity index 100% rename from gaussian_basis/lib/basis.ml rename to gaussian/lib/basis.ml diff --git a/gaussian_basis/lib/basis.mli b/gaussian/lib/basis.mli similarity index 100% rename from gaussian_basis/lib/basis.mli rename to gaussian/lib/basis.mli diff --git a/gaussian_basis/lib/contracted_shell.ml b/gaussian/lib/contracted_shell.ml similarity index 100% rename from gaussian_basis/lib/contracted_shell.ml rename to gaussian/lib/contracted_shell.ml diff --git a/gaussian_basis/lib/contracted_shell.mli b/gaussian/lib/contracted_shell.mli similarity index 100% rename from gaussian_basis/lib/contracted_shell.mli rename to gaussian/lib/contracted_shell.mli diff --git a/gaussian_basis/lib/contracted_shell_pair.ml b/gaussian/lib/contracted_shell_pair.ml similarity index 100% rename from gaussian_basis/lib/contracted_shell_pair.ml rename to gaussian/lib/contracted_shell_pair.ml diff --git a/gaussian_basis/lib/contracted_shell_pair.mli b/gaussian/lib/contracted_shell_pair.mli similarity index 100% rename from gaussian_basis/lib/contracted_shell_pair.mli rename to gaussian/lib/contracted_shell_pair.mli diff --git a/gaussian_basis/lib/contracted_shell_pair_couple.ml b/gaussian/lib/contracted_shell_pair_couple.ml similarity index 100% rename from gaussian_basis/lib/contracted_shell_pair_couple.ml rename to gaussian/lib/contracted_shell_pair_couple.ml diff --git a/gaussian_basis/lib/contracted_shell_pair_couple.mli b/gaussian/lib/contracted_shell_pair_couple.mli similarity index 100% rename from gaussian_basis/lib/contracted_shell_pair_couple.mli rename to gaussian/lib/contracted_shell_pair_couple.mli diff --git a/gaussian_basis/lib/dune b/gaussian/lib/dune similarity index 81% rename from gaussian_basis/lib/dune rename to gaussian/lib/dune index 3922710..6484a3f 100644 --- a/gaussian_basis/lib/dune +++ b/gaussian/lib/dune @@ -1,8 +1,8 @@ ; name = name of the supermodule that will wrap all source files as submodules ; public_name = name of the library for ocamlfind and opam (library - (name gaussian_basis) - (public_name qcaml.gaussian_basis) + (name gaussian) + (public_name qcaml.gaussian) (libraries str qcaml.common diff --git a/gaussian_basis/lib/general_basis.ml b/gaussian/lib/general_basis.ml similarity index 100% rename from gaussian_basis/lib/general_basis.ml rename to gaussian/lib/general_basis.ml diff --git a/gaussian_basis/lib/general_basis.mli b/gaussian/lib/general_basis.mli similarity index 100% rename from gaussian_basis/lib/general_basis.mli rename to gaussian/lib/general_basis.mli diff --git a/gaussian_basis/lib/primitive_shell.ml b/gaussian/lib/primitive_shell.ml similarity index 100% rename from gaussian_basis/lib/primitive_shell.ml rename to gaussian/lib/primitive_shell.ml diff --git a/gaussian_basis/lib/primitive_shell.mli b/gaussian/lib/primitive_shell.mli similarity index 100% rename from gaussian_basis/lib/primitive_shell.mli rename to gaussian/lib/primitive_shell.mli diff --git a/gaussian_basis/lib/primitive_shell_pair.ml b/gaussian/lib/primitive_shell_pair.ml similarity index 100% rename from gaussian_basis/lib/primitive_shell_pair.ml rename to gaussian/lib/primitive_shell_pair.ml diff --git a/gaussian_basis/lib/primitive_shell_pair.mli b/gaussian/lib/primitive_shell_pair.mli similarity index 100% rename from gaussian_basis/lib/primitive_shell_pair.mli rename to gaussian/lib/primitive_shell_pair.mli diff --git a/gaussian_basis/lib/primitive_shell_pair_couple.ml b/gaussian/lib/primitive_shell_pair_couple.ml similarity index 100% rename from gaussian_basis/lib/primitive_shell_pair_couple.ml rename to gaussian/lib/primitive_shell_pair_couple.ml diff --git a/gaussian_basis/lib/primitive_shell_pair_couple.mli b/gaussian/lib/primitive_shell_pair_couple.mli similarity index 100% rename from gaussian_basis/lib/primitive_shell_pair_couple.mli rename to gaussian/lib/primitive_shell_pair_couple.mli diff --git a/gaussian_basis/test/dune b/gaussian/test/dune similarity index 84% rename from gaussian_basis/test/dune rename to gaussian/test/dune index f6a55c6..7002656 100644 --- a/gaussian_basis/test/dune +++ b/gaussian/test/dune @@ -3,6 +3,6 @@ (libraries alcotest qcaml.particles - qcaml.gaussian_basis + qcaml.gaussian ) (synopsis "Tests for Gaussian basis sets")) diff --git a/gaussian_basis/test/general_basis.ml b/gaussian/test/general_basis.ml similarity index 99% rename from gaussian_basis/test/general_basis.ml rename to gaussian/test/general_basis.ml index c0df59d..b7fc4a0 100644 --- a/gaussian_basis/test/general_basis.ml +++ b/gaussian/test/general_basis.ml @@ -1,6 +1,6 @@ open Common open Particles -open Gaussian_basis +open Gaussian open Alcotest let wd = Common.Qcaml.root ^ Filename.dir_sep ^ "test" diff --git a/gaussian_integrals/lib/dune b/gaussian_integrals/lib/dune index 8bde0cc..78dc243 100644 --- a/gaussian_integrals/lib/dune +++ b/gaussian_integrals/lib/dune @@ -7,7 +7,7 @@ str qcaml.common qcaml.linear_algebra - qcaml.gaussian_basis + qcaml.gaussian qcaml.operators ) (modules_without_implementation matrix_on_basis) diff --git a/gaussian_integrals/lib/electron_nucleus.ml b/gaussian_integrals/lib/electron_nucleus.ml index 022db9b..52d006b 100644 --- a/gaussian_integrals/lib/electron_nucleus.ml +++ b/gaussian_integrals/lib/electron_nucleus.ml @@ -3,7 +3,7 @@ include Common include Particles include Linear_algebra -include Gaussian_basis +include Gaussian open Util open Constants diff --git a/gaussian_integrals/lib/electron_nucleus.mli b/gaussian_integrals/lib/electron_nucleus.mli index cc3c1d1..199887e 100644 --- a/gaussian_integrals/lib/electron_nucleus.mli +++ b/gaussian_integrals/lib/electron_nucleus.mli @@ -9,7 +9,7 @@ $$ %} include module type of Matrix_on_basis open Particles -open Gaussian_basis +open Gaussian val of_basis_nuclei : basis:Basis.t -> Nuclei.t -> t (** Build from a {Basis.t} and the nuclei (coordinates and charges). *) diff --git a/gaussian_integrals/lib/eri.ml b/gaussian_integrals/lib/eri.ml index b04d279..a98e072 100644 --- a/gaussian_integrals/lib/eri.ml +++ b/gaussian_integrals/lib/eri.ml @@ -1,7 +1,7 @@ (** Electron-electron repulsion integrals *) open Common -open Gaussian_basis +open Gaussian module Csp = Contracted_shell_pair module Cspc = Contracted_shell_pair_couple diff --git a/gaussian_integrals/lib/eri_long_range.ml b/gaussian_integrals/lib/eri_long_range.ml index c524396..ff7485f 100644 --- a/gaussian_integrals/lib/eri_long_range.ml +++ b/gaussian_integrals/lib/eri_long_range.ml @@ -3,7 +3,7 @@ *) open Common -open Gaussian_basis +open Gaussian open Operators module Csp = Contracted_shell_pair diff --git a/gaussian_integrals/lib/f12_rr.ml b/gaussian_integrals/lib/f12_rr.ml index bd72dec..89f7168 100644 --- a/gaussian_integrals/lib/f12_rr.ml +++ b/gaussian_integrals/lib/f12_rr.ml @@ -1,5 +1,5 @@ open Common -open Gaussian_basis +open Gaussian module Am = Angular_momentum module Asp = Atomic_shell_pair diff --git a/gaussian_integrals/lib/kinetic.ml b/gaussian_integrals/lib/kinetic.ml index 5bbc75d..2e1a830 100644 --- a/gaussian_integrals/lib/kinetic.ml +++ b/gaussian_integrals/lib/kinetic.ml @@ -1,6 +1,6 @@ open Common open Linear_algebra -open Gaussian_basis +open Gaussian open Util open Constants diff --git a/gaussian_integrals/lib/matrix_on_basis.mli b/gaussian_integrals/lib/matrix_on_basis.mli index 41a4a37..2ad40bd 100644 --- a/gaussian_integrals/lib/matrix_on_basis.mli +++ b/gaussian_integrals/lib/matrix_on_basis.mli @@ -1,6 +1,6 @@ (** Signature for matrices built on the {!Basis.t} *) -open Gaussian_basis +open Gaussian open Linear_algebra type t = (Basis.t, Basis.t) Matrix.t diff --git a/gaussian_integrals/lib/multipole.ml b/gaussian_integrals/lib/multipole.ml index b8e92ea..deea6e0 100644 --- a/gaussian_integrals/lib/multipole.ml +++ b/gaussian_integrals/lib/multipole.ml @@ -1,6 +1,6 @@ open Common open Linear_algebra -open Gaussian_basis +open Gaussian open Constants type t = (Basis.t, Basis.t) Matrix.t array diff --git a/gaussian_integrals/lib/multipole.mli b/gaussian_integrals/lib/multipole.mli index cbeeae8..f9e8ba8 100644 --- a/gaussian_integrals/lib/multipole.mli +++ b/gaussian_integrals/lib/multipole.mli @@ -10,7 +10,7 @@ *) open Linear_algebra -open Gaussian_basis +open Gaussian type t = (Basis.t, Basis.t) Matrix.t array diff --git a/gaussian_integrals/lib/one_electron_rr.ml b/gaussian_integrals/lib/one_electron_rr.ml index 0636d5c..956f363 100644 --- a/gaussian_integrals/lib/one_electron_rr.ml +++ b/gaussian_integrals/lib/one_electron_rr.ml @@ -2,7 +2,7 @@ open Common open Particles open Util open Constants -open Gaussian_basis +open Gaussian exception NullPair diff --git a/gaussian_integrals/lib/orthonormalization.ml b/gaussian_integrals/lib/orthonormalization.ml index 1d1c1c6..2bc6a98 100644 --- a/gaussian_integrals/lib/orthonormalization.ml +++ b/gaussian_integrals/lib/orthonormalization.ml @@ -1,6 +1,6 @@ open Common open Linear_algebra -open Gaussian_basis +open Gaussian module Am = Angular_momentum module Bs = Basis diff --git a/gaussian_integrals/lib/orthonormalization.mli b/gaussian_integrals/lib/orthonormalization.mli index 6e8d8b6..3343bbb 100644 --- a/gaussian_integrals/lib/orthonormalization.mli +++ b/gaussian_integrals/lib/orthonormalization.mli @@ -1,6 +1,6 @@ (** Orthonormalization of the basis. *) -open Gaussian_basis +open Gaussian open Linear_algebra type t = (Basis.t, Basis.t) Matrix.t diff --git a/gaussian_integrals/lib/overlap.ml b/gaussian_integrals/lib/overlap.ml index b22bd89..9915ee7 100644 --- a/gaussian_integrals/lib/overlap.ml +++ b/gaussian_integrals/lib/overlap.ml @@ -1,6 +1,6 @@ open Common open Linear_algebra -open Gaussian_basis +open Gaussian open Util open Constants diff --git a/gaussian_integrals/lib/screened_eri.ml b/gaussian_integrals/lib/screened_eri.ml index 28573b3..5c5f6ce 100644 --- a/gaussian_integrals/lib/screened_eri.ml +++ b/gaussian_integrals/lib/screened_eri.ml @@ -1,7 +1,7 @@ (** Screened Electron-electron repulsion integrals (Yukawa potential). Required for F12/r12. *) open Common -open Gaussian_basis +open Gaussian open Operators module Csp = Contracted_shell_pair diff --git a/gaussian_integrals/lib/two_electron_integrals.ml b/gaussian_integrals/lib/two_electron_integrals.ml index 6601792..6551d47 100644 --- a/gaussian_integrals/lib/two_electron_integrals.ml +++ b/gaussian_integrals/lib/two_electron_integrals.ml @@ -3,7 +3,7 @@ open Common open Linear_algebra -open Gaussian_basis +open Gaussian open Operators open Constants diff --git a/gaussian_integrals/lib/two_electron_integrals.mli b/gaussian_integrals/lib/two_electron_integrals.mli index d78a7fd..12a2cf2 100644 --- a/gaussian_integrals/lib/two_electron_integrals.mli +++ b/gaussian_integrals/lib/two_electron_integrals.mli @@ -6,7 +6,7 @@ *) open Common -open Gaussian_basis +open Gaussian open Linear_algebra open Operators diff --git a/gaussian_integrals/lib/two_electron_rr.ml b/gaussian_integrals/lib/two_electron_rr.ml index 1dac495..e6969dd 100644 --- a/gaussian_integrals/lib/two_electron_rr.ml +++ b/gaussian_integrals/lib/two_electron_rr.ml @@ -1,5 +1,5 @@ open Common -open Gaussian_basis +open Gaussian module Am = Angular_momentum module Asp = Atomic_shell_pair diff --git a/gaussian_integrals/lib/two_electron_rr_vectorized.ml b/gaussian_integrals/lib/two_electron_rr_vectorized.ml index 789d9ea..e0701ae 100644 --- a/gaussian_integrals/lib/two_electron_rr_vectorized.ml +++ b/gaussian_integrals/lib/two_electron_rr_vectorized.ml @@ -1,5 +1,5 @@ open Common -open Gaussian_basis +open Gaussian open Linear_algebra module Am = Angular_momentum diff --git a/gaussian_integrals/test/general_basis.ml b/gaussian_integrals/test/general_basis.ml index 59dd7a7..8e7d504 100644 --- a/gaussian_integrals/test/general_basis.ml +++ b/gaussian_integrals/test/general_basis.ml @@ -1,6 +1,6 @@ open Common open Particles -open Gaussian_basis +open Gaussian open Alcotest let wd = Common.Qcaml.root ^ Filename.dir_sep ^ "test" diff --git a/qcaml/lib/dune b/qcaml/lib/dune index 6f107cf..9453e6b 100644 --- a/qcaml/lib/dune +++ b/qcaml/lib/dune @@ -6,7 +6,7 @@ (libraries qcaml.common qcaml.particles - qcaml.gaussian_basis + qcaml.gaussian qcaml.gaussian_integrals qcaml.operators qcaml.ao diff --git a/qcaml/lib/qcaml.ml b/qcaml/lib/qcaml.ml index a96182d..8784bd8 100644 --- a/qcaml/lib/qcaml.ml +++ b/qcaml/lib/qcaml.ml @@ -1,6 +1,6 @@ module Common = Common module Ao = Ao -module Gaussian_basis = Gaussian_basis +module Gaussian = Gaussian module Gaussian_integrals = Gaussian_integrals module Linear_algebra = Linear_algebra module Operators = Operators