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https://github.com/LCPQ/quantum_package
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source quantum_package.rc in travis
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@ -24,8 +24,7 @@ python:
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script:
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script:
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- ./configure --production ./config/gfortran.cfg
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- ./configure --production ./config/gfortran.cfg
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- source ./quantum_package.rc
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- source ./quantum_package.rc ; qp_module.py install Full_CI Hartree_Fock CAS_SD MRCC_CASSD
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- qp_module.py install Full_CI Hartree_Fock CAS_SD MRCC_CASSD
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- source ./quantum_package.rc ; ninja
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- ninja
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- source ./quantum_package.rc ; cd ocaml ; make ; cd -
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- cd ocaml ; make ; cd -
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- source ./quantum_package.rc ; cd tests ; bats bats/qp.bats
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- cd test ; bats bats/qp.bats
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2
ocaml/.gitignore
vendored
2
ocaml/.gitignore
vendored
@ -17,6 +17,8 @@ qp_edit
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qp_edit.ml
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qp_edit.ml
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qp_edit.native
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qp_edit.native
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qp_print
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qp_print
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qp_print_basis
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qp_print_basis.native
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qp_print.native
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qp_print.native
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qp_run
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qp_run
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qp_run.native
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qp_run.native
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@ -1,7 +1,7 @@
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open Core.Std;;
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open Core.Std
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open Qptypes;;
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open Qptypes
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type t = (Gto.t * Nucl_number.t) list with sexp;;
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type t = (Gto.t * Nucl_number.t) list with sexp
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(** Read all the basis functions of an element *)
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(** Read all the basis functions of an element *)
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let read in_channel at_number =
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let read in_channel at_number =
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@ -12,7 +12,7 @@ let read in_channel at_number =
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with
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with
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| Gto.End_Of_Basis -> List.rev result
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| Gto.End_Of_Basis -> List.rev result
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in read []
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in read []
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;;
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(** Find an element in the basis set file *)
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(** Find an element in the basis set file *)
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let find in_channel element =
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let find in_channel element =
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@ -27,13 +27,13 @@ let find in_channel element =
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| Element.ElementError _ -> ()
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| Element.ElementError _ -> ()
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done ;
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done ;
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!element_read
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!element_read
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;;
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(** Read an element from the file *)
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(** Read an element from the file *)
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let read_element in_channel at_number element =
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let read_element in_channel at_number element =
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ignore (find in_channel element) ;
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ignore (find in_channel element) ;
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read in_channel at_number ;
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read in_channel at_number
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;;
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let to_string b =
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let to_string b =
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let new_nucleus n =
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let new_nucleus n =
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@ -55,9 +55,9 @@ let to_string b =
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in
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in
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do_work [new_nucleus 1] 1 b
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do_work [new_nucleus 1] 1 b
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|> String.concat ~sep:"\n"
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|> String.concat ~sep:"\n"
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;;
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include To_md5;;
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include To_md5
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let to_md5 = to_md5 sexp_of_t
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let to_md5 = to_md5 sexp_of_t
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;;
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