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Update toplevel

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This commit is contained in:
Anthony Scemama 2024-09-05 14:48:58 +02:00
parent 5f47e96962
commit 209cf324ee
5 changed files with 45 additions and 5 deletions
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2
Makefile
View File

@ -10,7 +10,7 @@ default: build
build:
top/install_printers.sh > top/lib/install_printers.ml
cd top ; ./install_printers.sh > ./lib/install_printers.ml
dune build
build-prof:

2
examples/ex_hartree_fock.org
View File

@ -3,7 +3,7 @@
#+PROPERTY
In this example, we write a program that makes a Hartree-Fock
caculation. The molecule is read in =xyz= format and a Gaussian
calculation. The molecule is read in =xyz= format and a Gaussian
atomic basis set in GAMESS format.
* Header

5
top/install_printers.sh
View File

@ -34,7 +34,10 @@ let eval_exn str =
let rec install_printers = function
| [] -> eval_exn "#require \"lacaml.top\";;"
| [] -> eval_exn "
#require \"lacaml.top\";;
#require \"trexio\";;
"
| printer :: printers ->
let cmd = Printf.sprintf "#install_printer %s;;" printer in
eval_exn cmd && install_printers printers

1
top/lib/dune
View File

@ -7,6 +7,7 @@
)
(modes byte)
(libraries
trexio
compiler-libs.toplevel
qcaml
)

40
top/lib/install_printers.ml
View File

@ -1,6 +1,39 @@
let printers =
[
"Ao.Basis_gaussian.pp" ;
"Ao.Basis.pp" ;
"Ci.Determinant.pp" ;
"Ci.Determinant_space.pp" ;
"Ci.Phase.pp" ;
"Ci.Spindeterminant.pp" ;
"Ci.Spindeterminant_space.pp" ;
"Common.Angular_momentum.pp" ;
"Common.Bitstring.pp" ;
"Common.Charge.pp" ;
"Common.Coordinate.pp" ;
"Common.Powers.pp" ;
"Common.Range.pp" ;
"Common.Spin.pp" ;
"Common.Zkey.pp" ;
"Gaussian.Atomic_shell.pp" ;
"Gaussian.Atomic_shell_pair_couple.pp" ;
"Gaussian.Atomic_shell_pair.pp" ;
"Gaussian.Basis.pp" ;
"Gaussian.Contracted_shell.pp" ;
"Gaussian.General_basis.pp" ;
"Linear_algebra.Matrix.pp" ;
"Mo.Basis.pp" ;
"Mo.Class.pp" ;
"Mo.Fock.pp" ;
"Mo.Frozen_core.pp" ;
"Mo.Hartree_fock.pp" ;
"Mo.Localization.pp" ;
"Particles.Electrons.pp" ;
"Particles.Element.pp" ;
"Particles.Nuclei.pp" ;
"Particles.Zmatrix.pp" ;
"Perturbation.Mp2.pp" ;
"Simulation.pp" ;
]
let eval_exn str =
@ -10,7 +43,10 @@ let eval_exn str =
let rec install_printers = function
| [] -> eval_exn "#require \"lacaml.top\";;"
| [] -> eval_exn "
#require \"lacaml.top\";;
#require \"trexio\";;
"
| printer :: printers ->
let cmd = Printf.sprintf "#install_printer %s;;" printer in
eval_exn cmd && install_printers printers