mirror of
https://gitlab.com/scemama/QCaml.git
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Opam package
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parent
f4f31db614
commit
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1
.gitignore
vendored
1
.gitignore
vendored
@ -1,3 +1,4 @@
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_build/
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Makefile
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*.byte
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*.native
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@ -15,10 +15,10 @@ val class_of_contracted_shell_pair_couple : ContractedShellPairCouple.t -> float
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val get_chem : t -> int -> int -> int -> int -> float
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(** Get an integral using the Chemist's convention { \[ (ij|kl) \] }. *)
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(** Get an integral using the Chemist's convention {% $(ij|kl)$ %}. *)
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val get_phys : t -> int -> int -> int -> int -> float
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(** Get an integral using the Physicist's convention { \[ \langle ij|kl \rangle \] }. *)
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(** Get an integral using the Physicist's convention {% $\langle ij|kl \rangle$ %}. *)
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val of_basis : Basis.t -> t
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(** Compute all ERI's for a given {!Basis.t}. *)
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3
META
Normal file
3
META
Normal file
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version = "%{version}%"
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description = "Quantum Chamistry"
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requires = "lacaml"
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@ -3,30 +3,28 @@
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INCLUDE_DIRS=Nuclei,Utils,Basis,HartreeFock
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LIBS=
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PKGS=
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OCAMLCFLAGS="-g -warn-error A"
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OCAMLOPTFLAGS="opt -O3 -nodynlink -remove-unused-arguments -rounds 16 -inline 100 -inline-max-unroll 100"
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#ODOC_LTXHTML_DIR=qpackage.docdir/ltx
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ODOCFLAGS=-docflags "-g ltxhtml.cma -sort -css-style $(PWD)/style.css -colorize-code"
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OCAMLBUILD=ocamlbuild -j 0 -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS) $(ODOCFLAGS) -Is $(INCLUDE_DIRS) -ocamlopt $(OCAMLOPTFLAGS)
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OCAMLBUILD=ocamlbuild -j 0 -cflags $(ocamlcflags) -lflags $(ocamlcflags) $(ocamldocflags) -Is $(INCLUDE_DIRS) -ocamlopt $(ocamloptflags)
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MLLFILES=$(wildcard */*.mll) $(wildcard *.mll) Utils/math_functions.c
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MLYFILES=$(wildcard */*.mly) $(wildcard *.mly)
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MLFILES= $(wildcard */*.ml) $(wildcard *.ml)
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MLIFILES=$(wildcard */*.mli) $(wildcard *.mli)
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ALL_NATIVE=$(patsubst %.ml,%.native,$(wildcard run_*.ml))
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ALL_BYTE=$(patsubst %.ml,%.byte,$(wildcard run_*.ml))
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ALL_EXE=$(ALL_BYTE) $(ALL_NATIVE)
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.PHONY: default
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.PHONY: default doc
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default: $(ALL_EXE)
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default: $(ALL_EXE) doc
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tests: $(ALL_TESTS)
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qpackage.odocl: $(MLIFILES)
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ls $(MLIFILES) | sed "s/\.mli//" > qpackage.odocl
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QCaml.odocl: $(MLIFILES)
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ls $(MLIFILES) | sed "s/\.mli//" > QCaml.odocl
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doc: qpackage.odocl
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$(OCAMLBUILD) qpackage.docdir/index.html -use-ocamlfind $(PKGS)
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doc: QCaml.odocl
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$(OCAMLBUILD) QCaml.docdir/index.html -use-ocamlfind $(PKGS)
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%.inferred.mli: $(MLFILES)
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$(OCAMLBUILD) $*.inferred.mli -use-ocamlfind $(PKGS)
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@ -54,3 +52,9 @@ clean:
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debug: run_integrals.native
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./debug.sh
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install: $(ALL_NATIVE)
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cp run_hartree_fock.native $(bin)/run_hartree_fock
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uninstall:
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rm -f $(bin)/run_hartree_fock
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@ -2,8 +2,8 @@
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There are two kinds of ordering of indices:
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- Physicist's : { \[ \langle i j | k l \rangle \] }
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- Chemist's : { \[ ( i j | k l ) \] }
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- Physicist's : {% $\langle i j | k l \rangle$ %}
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- Chemist's : {% $(ij|kl)$ %}
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*)
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2
_tags
2
_tags
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true: package(str,unix,bigarray,zarith,lacaml)
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true: package(str,unix,bigarray,lacaml)
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<*.byte> : linkdep(Utils/math_functions.o), custom
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<*.native>: linkdep(Utils/math_functions.o)
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<odoc-ltxhtml>: not_hygienic
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102
configure
vendored
Executable file
102
configure
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Executable file
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#!/bin/sh
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# --------------------------------
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# Defaults
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package_name="QCaml"
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prefix='/usr/local'
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bin='$(prefix)/bin'
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lib='$(prefix)/lib'
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doc='$(prefix)/doc'
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share='$(prefix)/share'
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man='$(prefix)/man'
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etc='$(prefix)/etc'
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ocamlcflags='"-g -warn-error A"'
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ocamloptflags='"opt -O3 -nodynlink -remove-unused-arguments -rounds 16 -inline 100 -inline-max-unroll 100"'
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ocamldocflags='-docflags "-g ltxhtml.cma -sort -css-style $(PWD)/style.css -colorize-code"'
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# --------------------------------
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LC_ALL=C
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export LC_ALL
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if [ x.$OPAM_PACKAGE_NAME != x. ] ; then
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package_name=$OPAM_PACKAGE_NAME
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fi
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help()
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{
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cat <<EOF
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usage: configure [options]
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where options include:
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-prefix dir installation directory
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-bin dir default: $bin
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-lib dir default: $lib
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-doc dir default: $doc
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-share dir default: $share
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-man dir default: $man
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-etc dir default: $etc
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-ocamlcflags default: $ocamlcflags
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-ocamloptflags default: $ocamloptflags
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EOF
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exit
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}
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while : ; do
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case "$1" in
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"")
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break;;
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-prefix|--prefix)
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prefix="$2"
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shift;;
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-bin|--bin)
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bin="$2"
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shift;;
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-lib|--lib)
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lib="$2"
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shift;;
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-doc|--doc)
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doc="$2"
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shift;;
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-etc|--etc)
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etc="$2"
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shift;;
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-man|--man)
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man="$2"
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shift;;
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-share|--share)
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share="$2"
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shift;;
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-help|--help)
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help;;
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*)
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echo "Unknown option $1, try -help"
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exit 2;;
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esac
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shift
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done
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cat << EOF > Makefile
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package_name=$package_name
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prefix=$prefix
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bin=$bin
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lib=$lib
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doc=$doc
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share=$share
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man=$man
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etc=$etc
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ocamlcflags=$ocamlcflags
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ocamloptflags=$ocamloptflags
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ocamldocflags=$ocamldocflags
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include Makefile.include
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EOF
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22
opam
Normal file
22
opam
Normal file
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opam-version: "1.2"
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name: "QCaml"
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version: "0.1"
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maintainer: "Anthony Scemama <scemama@irsamc.ups-tlse.fr>"
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authors: "Anthony Scemama <scemama@irsamc.ups-tlse.fr>"
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homepage: "http://github.com/scemama/QCaml"
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#bug-reports: ""
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#license: ""
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#dev-repo: ""
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build: [
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["./configure" "-prefix" "%{prefix}%"]
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[make]
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]
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install: [make "install"]
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remove: [
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["./configure" "-prefix" "%{prefix}%"]
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[make "uninstall"]
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["ocamlfind" "remove" "QCaml"]
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]
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depends: [
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"ocamlfind" "lacaml" {build}
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]
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