mirror of https://gitlab.com/scemama/QCaml.git
Removed Qcaml_ prefixes
This commit is contained in:
parent
b9fb5e7903
commit
6217dc5a0a
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@ -1,4 +1,4 @@
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open Qcaml_linear_algebra
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open Linear_algebra
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type basis =
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| Unknown
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@ -14,7 +14,7 @@ let of_nuclei_and_basis_filename ?(kind=`Gaussian) ?operators ?(cartesian=false)
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match kind with
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| `Gaussian ->
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let basis =
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Qcaml_gaussian_basis.Basis.of_nuclei_and_basis_filename ~nuclei filename
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Gaussian_basis.Basis.of_nuclei_and_basis_filename ~nuclei filename
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in
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let ao_basis =
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Gaussian (Basis_gaussian.make ~basis ?operators ~cartesian nuclei )
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@ -1,9 +1,9 @@
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(** Data structure for Atomic Orbitals. *)
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open Qcaml_common
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open Qcaml_particles
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open Qcaml_operators
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open Qcaml_linear_algebra
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open Common
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open Particles
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open Operators
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open Linear_algebra
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type basis =
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| Unknown
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@ -1,9 +1,9 @@
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open Qcaml_linear_algebra
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open Qcaml_gaussian_basis
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open Qcaml_gaussian_integrals
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open Qcaml_operators
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open Linear_algebra
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open Gaussian_basis
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open Gaussian_integrals
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open Operators
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module Basis = Qcaml_gaussian_basis.Basis
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module Basis = Gaussian_basis.Basis
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type t =
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{
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@ -1,9 +1,9 @@
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(** Data structure for Atomic Orbitals. *)
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open Qcaml_common
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open Qcaml_particles
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open Qcaml_linear_algebra
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open Qcaml_gaussian_integrals
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open Qcaml_operators
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open Common
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open Particles
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open Linear_algebra
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open Gaussian_integrals
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open Operators
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type t
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@ -12,7 +12,7 @@ type t
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val size : t -> int
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(** Number of atomic orbitals *)
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val basis : t -> Qcaml_gaussian_basis.Basis.t
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val basis : t -> Gaussian_basis.Basis.t
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(** One-electron basis set *)
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val overlap : t -> Overlap.t
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@ -45,14 +45,14 @@ val kin_ints : t -> Kinetic.t
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val cartesian : t -> bool
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(** If true, use cartesian Gaussians (6d, 10f, ...) *)
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val values : t -> Coordinate.t -> Qcaml_gaussian_basis.Basis.t Vector.t
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val values : t -> Coordinate.t -> Gaussian_basis.Basis.t Vector.t
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(** Values of the AOs evaluated at a given point *)
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(** {1 Creators} *)
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val make : basis:Qcaml_gaussian_basis.Basis.t -> ?operators:Operator.t list ->
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val make : basis:Gaussian_basis.Basis.t -> ?operators:Operator.t list ->
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?cartesian:bool -> Nuclei.t -> t
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(** Creates the data structure for atomic orbitals from a Gaussian basis and the
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molecular geometry {Nuclei.t} *)
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; name = name of the supermodule that will wrap all source files as submodules
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; public_name = name of the library for ocamlfind and opam
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(library
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(name qcaml_ao)
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(name ao)
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(public_name qcaml.ao)
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(libraries
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qcaml.common
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@ -1,11 +1,10 @@
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open Alcotest
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open Qcaml_common
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open Qcaml_particles
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open Qcaml_operators
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open Qcaml_linear_algebra
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open Qcaml_ao.Basis
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open Particles
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open Operators
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open Linear_algebra
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open Ao.Basis
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let wd = Qcaml.root ^ Filename.dir_sep ^ "test"
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let wd = Common.Qcaml.root ^ Filename.dir_sep ^ "test"
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let make_tests name t =
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let rs = 0.5 in
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let operators = [ Operator.of_range_separation rs ] in
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let ao_basis =
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Qcaml_ao.Basis.of_nuclei_and_basis_filename ~kind:`Gaussian
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Ao.Basis.of_nuclei_and_basis_filename ~kind:`Gaussian
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~operators ~cartesian:false ~nuclei basis_filename
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in
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make_tests "water" ao_basis ;
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open Alcotest
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open Qcaml_common
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open Qcaml_gaussian_integrals
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open Qcaml_gaussian_basis
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open Qcaml_particles
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open Qcaml_operators
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open Qcaml_linear_algebra
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open Qcaml_ao.Basis_gaussian
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open Gaussian_integrals
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open Gaussian_basis
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open Particles
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open Operators
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open Linear_algebra
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open Ao.Basis_gaussian
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let wd = Qcaml.root ^ Filename.dir_sep ^ "test"
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let wd = Common.Qcaml.root ^ Filename.dir_sep ^ "test"
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let make_tests name t =
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let rs = 0.5 in
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let operators = [ Operator.of_range_separation rs ] in
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let ao_basis =
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Qcaml_ao.Basis_gaussian.make ~basis ~operators nuclei
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Ao.Basis_gaussian.make ~basis ~operators nuclei
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in
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make_tests "water" ao_basis ;
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; name = name of the supermodule that will wrap all source files as submodules
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; public_name = name of the library for ocamlfind and opam
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(library
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(name qcaml_common)
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(name common)
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(public_name qcaml.common)
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(libraries
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str
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open Qcaml_common.Bitstring
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open Common.Bitstring
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let check msg x = Alcotest.(check bool) msg true x
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open Qcaml_common.Util
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open Common.Util
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open Alcotest
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let test_external () =
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open Qcaml_common
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open Common
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type t = {
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expo : float array array;
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type t
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open Qcaml_common
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open Common
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val make : ?index:int -> Contracted_shell.t array -> t
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(** Creates a contracted shell from a list of coefficients and primitives. *)
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open Qcaml_common
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open Common
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type t =
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{
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@ -3,7 +3,7 @@
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type t
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open Qcaml_common
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open Common
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val make : ?cutoff:float -> Atomic_shell.t -> Atomic_shell.t -> t option
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open Qcaml_common
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open Common
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type t =
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{
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@ -13,7 +13,7 @@ acting on different electrons, since they will be coupled by a two-electron oper
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type t
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open Qcaml_common
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open Common
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val make : ?cutoff:float -> Atomic_shell_pair.t -> Atomic_shell_pair.t -> t option
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(** Creates an atomic shell pair couple using two atomic shell pairs.
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type t
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open Qcaml_particles
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open Particles
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val of_nuclei_and_general_basis : Nuclei.t -> General_basis.t -> t
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(** Takes an array of {!Nuclei.t}, and a {!GeneralBasis.t} (such as cc-pVDZ
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open Qcaml_common
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open Common
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type t = {
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expo : float array;
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type t
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open Qcaml_common
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open Common
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val make : ?index:int -> (float * Primitive_shell.t) array -> t
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(** Creates a contracted shell from a list of coefficients and primitives. *)
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open Qcaml_common
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open Common
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type t =
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{
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type t
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open Qcaml_common
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open Common
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val make : ?cutoff:float -> Contracted_shell.t -> Contracted_shell.t -> t option
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(** Creates an contracted shell pair {% $\varphi_{ab}$ %} from a contracted
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open Qcaml_common
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open Common
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type t =
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{
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type t
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open Qcaml_common
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open Common
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val make : ?cutoff:float -> Contracted_shell_pair.t -> Contracted_shell_pair.t -> t option
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(** Creates a contracted shell pair couple using two contracted shell pairs.
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; name = name of the supermodule that will wrap all source files as submodules
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; public_name = name of the library for ocamlfind and opam
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(library
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(name qcaml_gaussian_basis)
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(name gaussian_basis)
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(public_name qcaml.gaussian_basis)
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(libraries
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str
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(** General basis set read from a file *)
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open Qcaml_common
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open Qcaml_particles
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open Common
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open Particles
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type primitive =
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{
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@ -28,8 +28,8 @@ are created by picking the data from the general basis set. This data structure
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simplifies the creation of the atomic basis set.
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*)
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open Qcaml_common
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open Qcaml_particles
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open Common
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open Particles
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type primitive = private
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{
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open Qcaml_common
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open Common
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open Util
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open Constants
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type t
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open Qcaml_common
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open Common
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val to_string : t -> string
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(** Pretty-printing of the primitive shell in a string. *)
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open Qcaml_common
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open Common
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open Constants
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type t
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open Qcaml_common
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open Common
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val make : Primitive_shell.t -> Primitive_shell.t -> t
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(** Creates a primitive shell pair using two primitive shells. *)
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open Qcaml_common
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open Common
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type t =
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{
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@ -13,7 +13,7 @@ acting on different electrons, since they will be coupled by a two-electron oper
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type t
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open Qcaml_common
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open Common
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val make : Primitive_shell_pair.t -> Primitive_shell_pair.t -> t
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(** Creates a primitive shell pair couple using two primitive shell pairs.
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open Qcaml_common
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open Qcaml_particles
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open Qcaml_gaussian_basis
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open Common
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open Particles
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open Gaussian_basis
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open Alcotest
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let wd = Qcaml.root ^ Filename.dir_sep ^ "test"
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let wd = Common.Qcaml.root ^ Filename.dir_sep ^ "test"
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let test_read () =
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let oxygen = Element.of_string "O" in
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; name = name of the supermodule that will wrap all source files as submodules
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; public_name = name of the library for ocamlfind and opam
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(library
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(name qcaml_gaussian_integrals)
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(name gaussian_integrals)
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(public_name qcaml.gaussian_integrals)
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(libraries
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str
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(** Electron-nucleus repulsion integrals *)
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include Qcaml_common
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include Qcaml_particles
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include Qcaml_linear_algebra
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include Qcaml_gaussian_basis
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include Common
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include Particles
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include Linear_algebra
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include Gaussian_basis
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open Util
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open Constants
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@ -8,8 +8,8 @@ $$ %}
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include module type of Matrix_on_basis
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open Qcaml_particles
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open Qcaml_gaussian_basis
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open Particles
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open Gaussian_basis
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val of_basis_nuclei : basis:Basis.t -> Nuclei.t -> t
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(** Build from a {Basis.t} and the nuclei (coordinates and charges). *)
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(** Electron-electron repulsion integrals *)
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open Qcaml_common
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open Qcaml_gaussian_basis
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open Common
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open Gaussian_basis
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module Csp = Contracted_shell_pair
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module Cspc = Contracted_shell_pair_couple
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@ -2,9 +2,9 @@
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See Eq(52) in 10.1039/b605188j
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*)
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open Qcaml_common
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open Qcaml_gaussian_basis
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open Qcaml_operators
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open Common
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open Gaussian_basis
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open Operators
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module Csp = Contracted_shell_pair
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module Cspc = Contracted_shell_pair_couple
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@ -2,8 +2,8 @@
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It is parameterized by the [zero_m] function.
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*)
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open Qcaml_common
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open Qcaml_operators
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open Common
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open Operators
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open Constants
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let cutoff = integrals_cutoff
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open Qcaml_common
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open Qcaml_gaussian_basis
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open Common
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open Gaussian_basis
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module Am = Angular_momentum
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module Asp = Atomic_shell_pair
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@ -1,6 +1,6 @@
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open Qcaml_common
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open Qcaml_linear_algebra
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open Qcaml_gaussian_basis
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open Common
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open Linear_algebra
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open Gaussian_basis
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open Util
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open Constants
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|
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@ -1,7 +1,7 @@
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(** Signature for matrices built on the {!Basis.t} *)
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open Qcaml_gaussian_basis
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open Qcaml_linear_algebra
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open Gaussian_basis
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open Linear_algebra
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type t = (Basis.t, Basis.t) Matrix.t
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|
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@ -1,6 +1,6 @@
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open Qcaml_common
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open Qcaml_linear_algebra
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open Qcaml_gaussian_basis
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open Common
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open Linear_algebra
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open Gaussian_basis
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open Constants
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type t = (Basis.t, Basis.t) Matrix.t array
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@ -9,8 +9,8 @@
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*)
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open Qcaml_linear_algebra
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open Qcaml_gaussian_basis
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open Linear_algebra
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open Gaussian_basis
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type t = (Basis.t, Basis.t) Matrix.t array
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|
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@ -1,8 +1,8 @@
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open Qcaml_common
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open Qcaml_particles
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open Common
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open Particles
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open Util
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open Constants
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open Qcaml_gaussian_basis
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open Gaussian_basis
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exception NullPair
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|
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@ -1,6 +1,6 @@
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open Qcaml_common
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open Qcaml_linear_algebra
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open Qcaml_gaussian_basis
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open Common
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open Linear_algebra
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open Gaussian_basis
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module Am = Angular_momentum
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module Bs = Basis
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(** Orthonormalization of the basis. *)
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open Qcaml_gaussian_basis
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open Qcaml_linear_algebra
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open Gaussian_basis
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open Linear_algebra
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||||
type t = (Basis.t, Basis.t) Matrix.t
|
||||
|
||||
|
|
|
@ -1,6 +1,6 @@
|
|||
open Qcaml_common
|
||||
open Qcaml_linear_algebra
|
||||
open Qcaml_gaussian_basis
|
||||
open Common
|
||||
open Linear_algebra
|
||||
open Gaussian_basis
|
||||
open Util
|
||||
open Constants
|
||||
|
||||
|
|
|
@ -1,4 +1,4 @@
|
|||
open Qcaml_common
|
||||
open Common
|
||||
open Util
|
||||
|
||||
|
||||
|
|
|
@ -1,8 +1,8 @@
|
|||
(** Screened Electron-electron repulsion integrals (Yukawa potential). Required for F12/r12. *)
|
||||
|
||||
open Qcaml_common
|
||||
open Qcaml_gaussian_basis
|
||||
open Qcaml_operators
|
||||
open Common
|
||||
open Gaussian_basis
|
||||
open Operators
|
||||
|
||||
module Csp = Contracted_shell_pair
|
||||
module Cspc = Contracted_shell_pair_couple
|
||||
|
|
|
@ -1,10 +1,10 @@
|
|||
(** Two electron integrals
|
||||
*)
|
||||
|
||||
open Qcaml_common
|
||||
open Qcaml_linear_algebra
|
||||
open Qcaml_gaussian_basis
|
||||
open Qcaml_operators
|
||||
open Common
|
||||
open Linear_algebra
|
||||
open Gaussian_basis
|
||||
open Operators
|
||||
|
||||
open Constants
|
||||
let cutoff = integrals_cutoff
|
||||
|
|
|
@ -5,10 +5,10 @@
|
|||
|
||||
*)
|
||||
|
||||
open Qcaml_common
|
||||
open Qcaml_gaussian_basis
|
||||
open Qcaml_linear_algebra
|
||||
open Qcaml_operators
|
||||
open Common
|
||||
open Gaussian_basis
|
||||
open Linear_algebra
|
||||
open Operators
|
||||
|
||||
module type Two_ei_structure =
|
||||
sig
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
open Qcaml_common
|
||||
open Qcaml_gaussian_basis
|
||||
open Common
|
||||
open Gaussian_basis
|
||||
|
||||
module Am = Angular_momentum
|
||||
module Asp = Atomic_shell_pair
|
||||
|
|
|
@ -1,6 +1,6 @@
|
|||
open Qcaml_common
|
||||
open Qcaml_gaussian_basis
|
||||
open Qcaml_linear_algebra
|
||||
open Common
|
||||
open Gaussian_basis
|
||||
open Linear_algebra
|
||||
|
||||
module Am = Angular_momentum
|
||||
module Co = Coordinate
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
open Qcaml_common
|
||||
open Qcaml_operators
|
||||
open Common
|
||||
open Operators
|
||||
|
||||
type t =
|
||||
{
|
||||
|
|
|
@ -1,9 +1,9 @@
|
|||
open Qcaml_common
|
||||
open Qcaml_particles
|
||||
open Qcaml_gaussian_basis
|
||||
open Common
|
||||
open Particles
|
||||
open Gaussian_basis
|
||||
open Alcotest
|
||||
|
||||
let wd = Qcaml.root ^ Filename.dir_sep ^ "test"
|
||||
let wd = Common.Qcaml.root ^ Filename.dir_sep ^ "test"
|
||||
|
||||
let test_read () =
|
||||
let oxygen = Element.of_string "O" in
|
||||
|
|
|
@ -1,7 +1,7 @@
|
|||
; 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 qcaml_linear_algebra)
|
||||
(name linear_algebra)
|
||||
(public_name qcaml.linear_algebra)
|
||||
(libraries
|
||||
qcaml.common
|
||||
|
|
|
@ -1,4 +1,4 @@
|
|||
open Qcaml_common
|
||||
open Common
|
||||
|
||||
let max_index = 1 lsl 14
|
||||
|
||||
|
|
|
@ -1,4 +1,4 @@
|
|||
open Qcaml_common
|
||||
open Common
|
||||
|
||||
module Am = Angular_momentum
|
||||
|
||||
|
|
|
@ -1,6 +1,6 @@
|
|||
(** Conversion from spherical coordinate to cartesian corrdinates. *)
|
||||
|
||||
open Qcaml_common
|
||||
open Common
|
||||
|
||||
type num_cartesian_ao
|
||||
type num_spherical_ao
|
||||
|
|
|
@ -1,4 +1,4 @@
|
|||
open Qcaml_linear_algebra
|
||||
open Linear_algebra
|
||||
open Alcotest
|
||||
open Lacaml.D
|
||||
|
||||
|
|
|
@ -1,7 +1,7 @@
|
|||
; 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 qcaml_operators)
|
||||
(name operators)
|
||||
(public_name qcaml.operators)
|
||||
(libraries
|
||||
str
|
||||
|
|
|
@ -1,7 +1,7 @@
|
|||
; 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 qcaml_particles)
|
||||
(name particles)
|
||||
(public_name qcaml.particles)
|
||||
(libraries
|
||||
str
|
||||
|
|
|
@ -1,6 +1,6 @@
|
|||
(** Number of {% $\alpha$ %} and {% $\beta$ %} electrons *)
|
||||
|
||||
open Qcaml_common
|
||||
open Common
|
||||
|
||||
type t = {
|
||||
n_alfa : int ;
|
||||
|
|
|
@ -1,6 +1,6 @@
|
|||
(** Information related to electrons. *)
|
||||
|
||||
open Qcaml_common
|
||||
open Common
|
||||
|
||||
type t
|
||||
|
||||
|
|
|
@ -1,4 +1,4 @@
|
|||
open Qcaml_common
|
||||
open Common
|
||||
|
||||
exception ElementError of string
|
||||
|
||||
|
|
|
@ -1,6 +1,6 @@
|
|||
(** Chemical elements. *)
|
||||
|
||||
open Qcaml_common
|
||||
open Common
|
||||
|
||||
exception ElementError of string
|
||||
|
||||
|
|
|
@ -1,3 +1,3 @@
|
|||
(** Atomic mass. *)
|
||||
|
||||
include Qcaml_common.Non_negative_float
|
||||
include Common.Non_negative_float
|
||||
|
|
|
@ -1,3 +1,3 @@
|
|||
(** Atomic mass. *)
|
||||
|
||||
include module type of Qcaml_common.Non_negative_float
|
||||
include module type of Common.Non_negative_float
|
||||
|
|
|
@ -1,4 +1,4 @@
|
|||
open Qcaml_common
|
||||
open Common
|
||||
open Xyz_ast
|
||||
|
||||
type t = (Element.t * Coordinate.t) array
|
||||
|
|
|
@ -2,7 +2,7 @@
|
|||
of tuples ({!Element.t}, {!Coordinate.t}).
|
||||
*)
|
||||
|
||||
open Qcaml_common
|
||||
open Common
|
||||
|
||||
type t = (Element.t * Coordinate.t) array
|
||||
|
||||
|
|
|
@ -1,7 +1,7 @@
|
|||
(** When an [xyz] file is read by the [Xyz_parser.mly], it is converted into
|
||||
an {!xyz_file} data structure. *)
|
||||
|
||||
open Qcaml_common
|
||||
open Common
|
||||
|
||||
type nucleus =
|
||||
{
|
||||
|
|
|
@ -1,7 +1,7 @@
|
|||
/* Parses nuclear coordinates in xyz format */
|
||||
|
||||
%{
|
||||
open Qcaml_common
|
||||
open Common
|
||||
|
||||
let make_angstrom x y z =
|
||||
Coordinate.(make_angstrom {
|
||||
|
|
|
@ -1,5 +1,5 @@
|
|||
open Qcaml_common
|
||||
open Qcaml_particles
|
||||
open Common
|
||||
open Particles
|
||||
open Alcotest
|
||||
|
||||
|
||||
|
|
|
@ -1,8 +1,8 @@
|
|||
open Qcaml_common
|
||||
open Qcaml_particles
|
||||
open Common
|
||||
open Particles
|
||||
open Alcotest
|
||||
|
||||
let wd = Qcaml.root ^ Filename.dir_sep ^ "test"
|
||||
let wd = Common.Qcaml.root ^ Filename.dir_sep ^ "test"
|
||||
|
||||
let test_xyz molecule length repulsion charge core =
|
||||
let xyz = Nuclei.of_xyz_file (wd^Filename.dir_sep^molecule^".xyz") in
|
||||
|
|
Loading…
Reference in New Issue