mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-24 21:41:46 +02:00
Merge branch 'master' into feature/4idx
Conflicts: .travis.yml src/AO_Basis/aos.irp.f
This commit is contained in:
commit
fe56560a9c
@ -4,17 +4,21 @@
|
||||
# - sudo apt-get install gfortran liblapack-dev gcc
|
||||
# - sudo apt-get install graphviz
|
||||
|
||||
os: linux
|
||||
|
||||
dist: trusty
|
||||
|
||||
sudo: false
|
||||
|
||||
compiler: gfortran
|
||||
|
||||
addons:
|
||||
apt:
|
||||
packages:
|
||||
- gfortran
|
||||
- gcc
|
||||
- libblas-dev
|
||||
- liblapack-dev
|
||||
# - liblapack-dev
|
||||
# - libblas-dev
|
||||
- graphviz
|
||||
|
||||
cache:
|
||||
@ -28,6 +32,7 @@ python:
|
||||
script:
|
||||
- ./configure ./config/travis.cfg
|
||||
- source ./quantum_package.rc ; qp_module.py install Full_CI Full_CI_ZMQ Hartree_Fock CAS_SD_ZMQ mrcepa0 All_singles
|
||||
- source ./quantum_package.rc ; cd ~ ; install_lapack.sh ; cd $QP_ROOT
|
||||
- source ./quantum_package.rc ; ninja
|
||||
- source ./quantum_package.rc ; cd ocaml ; make ; cd -
|
||||
- source ./quantum_package.rc ; cd tests ; ./run_tests.sh -v
|
||||
|
@ -1,3 +1,10 @@
|
||||
## IMPORTANT
|
||||
|
||||
If you have problems upgrading to the current version, consider re-installing everything from scratch including the OCaml compiler.
|
||||
To do this, you will have to remove the `quantum_package` directory **and** the `$HOME/.opam` directory as well.
|
||||
|
||||
|
||||
|
||||
![QP](https://raw.githubusercontent.com/LCPQ/quantum_package/master/data/qp.png)
|
||||
[![Build Status](https://travis-ci.org/LCPQ/quantum_package.svg?branch=master)](https://travis-ci.org/LCPQ/quantum_package)
|
||||
[![Gitter](https://badges.gitter.im/Join%20Chat.svg)](https://gitter.im/LCPQ/quantum_package?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge&utm_content=badge)
|
||||
|
@ -11,7 +11,7 @@
|
||||
#
|
||||
[COMMON]
|
||||
FC : gfortran -ffree-line-length-none -I .
|
||||
LAPACK_LIB : -llapack -lblas
|
||||
LAPACK_LIB : -lblas -llapack
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32
|
||||
|
||||
|
@ -11,7 +11,7 @@
|
||||
#
|
||||
[COMMON]
|
||||
FC : gfortran -g -ffree-line-length-none -I .
|
||||
LAPACK_LIB : -llapack -lblas
|
||||
LAPACK_LIB : -lblas -llapack
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 --assert
|
||||
|
||||
|
@ -11,7 +11,7 @@
|
||||
#
|
||||
[COMMON]
|
||||
FC : gfortran -ffree-line-length-none -I . -g
|
||||
LAPACK_LIB : -llapack -lblas
|
||||
LAPACK_LIB : -llapack -lrefblas -ltmglib
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 --assert
|
||||
|
||||
|
10
install/scripts/install_lapack.sh
Executable file
10
install/scripts/install_lapack.sh
Executable file
@ -0,0 +1,10 @@
|
||||
#!/bin/bash -x
|
||||
|
||||
git clone https://github.com/Reference-LAPACK/lapack-release.git
|
||||
cd lapack-release
|
||||
cp make.inc.example make.inc
|
||||
make -j 8
|
||||
mv librefblas.a liblapack.a libtmglib.a $QP_ROOT/lib
|
||||
|
||||
|
||||
|
@ -5,8 +5,7 @@ QP_ROOT=$PWD
|
||||
cd -
|
||||
|
||||
# Normal installation
|
||||
PACKAGES="core cryptokit.1.10 ocamlfind sexplib ZMQ"
|
||||
#ppx_sexp_conv
|
||||
PACKAGES="core cryptokit.1.10 ocamlfind sexplib ZMQ ppx_sexp_conv ppx_deriving"
|
||||
|
||||
# Needed for ZeroMQ
|
||||
export C_INCLUDE_PATH="${QP_ROOT}"/include:"${C_INCLUDE_PATH}"
|
||||
@ -64,17 +63,18 @@ fi
|
||||
cd Downloads || exit 1
|
||||
chmod +x ocaml.sh || exit 1
|
||||
|
||||
echo N | ./ocaml.sh ${QP_ROOT}/bin/ || exit 1
|
||||
echo N | ./ocaml.sh ${QP_ROOT}/bin/ 4.04.2 || exit 1
|
||||
|
||||
${QP_ROOT}/bin/opam config setup -a -q || exit 1
|
||||
|
||||
export LD_LIBRARY_PATH=${QP_ROOT}/lib:${LD_LIBRARY_PATH}
|
||||
export LIBRARY_PATH=${QP_ROOT}/lib:${LIBRARY_PATH}
|
||||
export C_INCLUDE_PATH=${QP_ROOT}/lib:${C_INCLUDE_PATH}
|
||||
export C_INCLUDE_PATH=${QP_ROOT}/lib:${QP_ROOT}/include:${C_INCLUDE_PATH}
|
||||
source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true
|
||||
|
||||
|
||||
NCPUs=$(cat /proc/cpuinfo | grep -i MHz | wc -l)
|
||||
${QP_ROOT}/bin/opam install -j ${NCPUs} stdint.0.4.2 -y -q || exit 1
|
||||
${QP_ROOT}/bin/opam install -j ${NCPUs} ${PACKAGES} -y -q || exit 1
|
||||
|
||||
rm -f ../_build/ocaml.log
|
||||
|
@ -1,4 +1,3 @@
|
||||
open Core.Std
|
||||
|
||||
module Tcp : sig
|
||||
type t
|
||||
@ -8,7 +7,7 @@ module Tcp : sig
|
||||
end = struct
|
||||
type t = string
|
||||
let of_string x =
|
||||
if not (String.is_prefix ~prefix:"tcp://" x) then
|
||||
if not (String_ext.is_prefix ~prefix:"tcp://" x) then
|
||||
invalid_arg "Address Invalid"
|
||||
;
|
||||
x
|
||||
@ -26,7 +25,7 @@ module Ipc : sig
|
||||
end = struct
|
||||
type t = string
|
||||
let of_string x =
|
||||
assert (String.is_prefix ~prefix:"ipc://" x);
|
||||
assert (String_ext.is_prefix ~prefix:"ipc://" x);
|
||||
x
|
||||
let create name =
|
||||
Printf.sprintf "ipc://%s" name
|
||||
@ -41,7 +40,7 @@ module Inproc : sig
|
||||
end = struct
|
||||
type t = string
|
||||
let of_string x =
|
||||
assert (String.is_prefix ~prefix:"inproc://" x);
|
||||
assert (String_ext.is_prefix ~prefix:"inproc://" x);
|
||||
x
|
||||
let create name =
|
||||
Printf.sprintf "inproc://%s" name
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std
|
||||
open Core
|
||||
|
||||
exception AtomError of string
|
||||
|
||||
@ -6,7 +6,7 @@ type t =
|
||||
{ element : Element.t ;
|
||||
charge : Charge.t ;
|
||||
coord : Point3d.t ;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
|
||||
(** Read xyz coordinates of the atom *)
|
||||
let of_string ~units s =
|
||||
|
@ -1,7 +1,7 @@
|
||||
open Core.Std
|
||||
open Sexplib.Std
|
||||
open Qptypes
|
||||
|
||||
type t = (Gto.t * Nucl_number.t) list with sexp
|
||||
type t = (Gto.t * Nucl_number.t) list [@@deriving sexp]
|
||||
|
||||
(** Read all the basis functions of an element *)
|
||||
let read in_channel at_number =
|
||||
@ -16,7 +16,7 @@ let read in_channel at_number =
|
||||
|
||||
(** Find an element in the basis set file *)
|
||||
let find in_channel element =
|
||||
In_channel.seek in_channel 0L;
|
||||
seek_in in_channel 0;
|
||||
let element_read = ref Element.X in
|
||||
while !element_read <> element
|
||||
do
|
||||
@ -56,13 +56,13 @@ let to_string_general ~fmt ~atom_sep ?ele_array b =
|
||||
do_work ((Gto.to_string ~fmt g)::accu) n tail
|
||||
in
|
||||
do_work [new_nucleus 1] 1 b
|
||||
|> String.concat ~sep:"\n"
|
||||
|> String.concat "\n"
|
||||
|
||||
let to_string_gamess ?ele_array =
|
||||
to_string_general ?ele_array ~fmt:Gto.Gamess ~atom_sep:""
|
||||
|
||||
let to_string_gaussian ?ele_array b =
|
||||
String.concat ~sep:"\n"
|
||||
String.concat "\n"
|
||||
[ to_string_general ?ele_array ~fmt:Gto.Gaussian ~atom_sep:"****" b ; "****" ]
|
||||
|
||||
let to_string ?(fmt=Gto.Gamess) =
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std;;
|
||||
open Core;;
|
||||
|
||||
(*
|
||||
Type for bits
|
||||
@ -11,7 +11,7 @@ Zero | One
|
||||
type t =
|
||||
| One
|
||||
| Zero
|
||||
with sexp
|
||||
[@@deriving sexp]
|
||||
|
||||
let to_string = function
|
||||
| Zero -> "0"
|
||||
|
@ -1,4 +1,4 @@
|
||||
type t = One | Zero with sexp
|
||||
type t = One | Zero [@@deriving sexp]
|
||||
|
||||
(** String conversions for printing *)
|
||||
val to_string : t -> string
|
||||
|
@ -1,5 +1,5 @@
|
||||
open Qptypes
|
||||
open Core.Std
|
||||
open Core
|
||||
|
||||
(*
|
||||
Type for bits strings
|
||||
|
@ -1,6 +1,6 @@
|
||||
open Core.Std
|
||||
open Core
|
||||
|
||||
type t = float with sexp
|
||||
type t = float [@@deriving sexp]
|
||||
|
||||
let of_float x = x
|
||||
let of_int i = Float.of_int i
|
||||
|
@ -1,4 +1,4 @@
|
||||
type t = float with sexp
|
||||
type t = float [@@deriving sexp]
|
||||
|
||||
(** Float conversion functions *)
|
||||
val to_float : t -> float
|
||||
|
@ -1,7 +1,7 @@
|
||||
open Core.Std;;
|
||||
open Qptypes;;
|
||||
open Qptypes
|
||||
open Sexplib.Std
|
||||
|
||||
type t = int64 array with sexp
|
||||
type t = int64 array [@@deriving sexp]
|
||||
|
||||
let to_int64_array (x:t) = (x:int64 array)
|
||||
|
||||
@ -9,8 +9,8 @@ let to_int64_array (x:t) = (x:int64 array)
|
||||
let to_alpha_beta x =
|
||||
let x = to_int64_array x in
|
||||
let n_int = (Array.length x)/2 in
|
||||
( Array.init n_int ~f:(fun i -> x.(i)) ,
|
||||
Array.init n_int ~f:(fun i -> x.(i+n_int)) )
|
||||
( Array.init n_int (fun i -> x.(i)) ,
|
||||
Array.init n_int (fun i -> x.(i+n_int)) )
|
||||
|
||||
|
||||
let to_bitlist_couple x =
|
||||
@ -28,12 +28,14 @@ let bitlist_to_string ~mo_tot_num x =
|
||||
let len =
|
||||
MO_number.to_int mo_tot_num
|
||||
in
|
||||
List.map x ~f:(function
|
||||
| Bit.Zero -> "-"
|
||||
| Bit.One -> "+"
|
||||
)
|
||||
|> String.concat
|
||||
|> String.sub ~pos:0 ~len
|
||||
let s =
|
||||
List.map (function
|
||||
| Bit.Zero -> "-"
|
||||
| Bit.One -> "+"
|
||||
) x
|
||||
|> String.concat ""
|
||||
in
|
||||
String.sub s 0 len
|
||||
|
||||
|
||||
|
||||
@ -77,6 +79,6 @@ let to_string ~mo_tot_num x =
|
||||
let (xa,xb) = to_bitlist_couple x in
|
||||
[ " " ; bitlist_to_string ~mo_tot_num xa ; "\n" ;
|
||||
" " ; bitlist_to_string ~mo_tot_num xb ]
|
||||
|> String.concat
|
||||
|> String.concat ""
|
||||
|
||||
|
||||
|
@ -5,7 +5,7 @@
|
||||
* where each int64 is a list of 64 MOs. When the bit is set
|
||||
* to 1, the MO is occupied.
|
||||
*)
|
||||
type t = int64 array with sexp
|
||||
type t = int64 array [@@deriving sexp]
|
||||
|
||||
(** Transform to an int64 array *)
|
||||
val to_int64_array : t -> int64 array
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std
|
||||
open Core
|
||||
open Qptypes
|
||||
|
||||
exception ElementError of string
|
||||
@ -11,7 +11,7 @@ type t =
|
||||
|K |Ca|Sc|Ti|V |Cr|Mn|Fe|Co|Ni|Cu|Zn|Ga|Ge|As|Se|Br|Kr
|
||||
|Rb|Sr|Y |Zr|Nb|Mo|Tc|Ru|Rh|Pd|Ag|Cd|In|Sn|Sb|Te|I |Xe
|
||||
|Pt
|
||||
with sexp
|
||||
[@@deriving sexp]
|
||||
|
||||
let of_string x =
|
||||
match (String.capitalize (String.lowercase x)) with
|
||||
|
@ -8,7 +8,7 @@ type t =
|
||||
|K |Ca|Sc|Ti|V |Cr|Mn|Fe|Co|Ni|Cu|Zn|Ga|Ge|As|Se|Br|Kr
|
||||
|Rb|Sr|Y |Zr|Nb|Mo|Tc|Ru|Rh|Pd|Ag|Cd|In|Sn|Sb|Te|I |Xe
|
||||
|Pt
|
||||
with sexp
|
||||
[@@deriving sexp]
|
||||
|
||||
(** String conversion functions *)
|
||||
val of_string : string -> t
|
||||
|
@ -1,14 +1,14 @@
|
||||
open Core.Std;;
|
||||
open Qptypes;;
|
||||
open Core
|
||||
open Qptypes
|
||||
|
||||
module Hole = struct
|
||||
type t = MO_class.t with sexp
|
||||
type t = MO_class.t [@@deriving sexp]
|
||||
let of_mo_class x = x
|
||||
let to_mo_class x = x
|
||||
end
|
||||
|
||||
module Particle = struct
|
||||
type t = MO_class.t with sexp
|
||||
type t = MO_class.t [@@deriving sexp]
|
||||
let of_mo_class x = x
|
||||
let to_mo_class x = x
|
||||
end
|
||||
@ -16,7 +16,7 @@ end
|
||||
type t =
|
||||
| Single of Hole.t*Particle.t
|
||||
| Double of Hole.t*Particle.t*Hole.t*Particle.t
|
||||
with sexp;;
|
||||
[@@deriving sexp]
|
||||
|
||||
let create_single ~hole ~particle =
|
||||
MO_class.(
|
||||
@ -29,7 +29,7 @@ let create_single ~hole ~particle =
|
||||
| ( _, Inactive _ ) -> failwith "Particles can not be in virtual MOs"
|
||||
| (h, p) -> Single ( (Hole.of_mo_class h), (Particle.of_mo_class p) )
|
||||
)
|
||||
;;
|
||||
|
||||
|
||||
let double_of_singles s1 s2 =
|
||||
let (h1,p1) = match s1 with
|
||||
@ -40,14 +40,14 @@ let double_of_singles s1 s2 =
|
||||
| _ -> assert false
|
||||
in
|
||||
Double (h1,p1,h2,p2)
|
||||
;;
|
||||
|
||||
|
||||
let create_double ~hole1 ~particle1 ~hole2 ~particle2 =
|
||||
let s1 = create_single ~hole:hole1 ~particle:particle1
|
||||
and s2 = create_single ~hole:hole2 ~particle:particle2
|
||||
in
|
||||
double_of_singles s1 s2
|
||||
;;
|
||||
|
||||
|
||||
let to_string = function
|
||||
| Single (h,p) ->
|
||||
@ -68,5 +68,5 @@ let to_string = function
|
||||
(MO_class.to_string (Particle.to_mo_class p2));
|
||||
"]"]
|
||||
|> String.concat ~sep:" "
|
||||
;;
|
||||
|
||||
|
||||
|
@ -18,7 +18,7 @@ module Particle :
|
||||
type t =
|
||||
| Single of Hole.t * Particle.t
|
||||
| Double of Hole.t * Particle.t * Hole.t * Particle.t
|
||||
with sexp
|
||||
[@@deriving sexp]
|
||||
|
||||
val create_single : hole:MO_class.t -> particle:MO_class.t -> t
|
||||
|
||||
|
@ -1,10 +1,10 @@
|
||||
open Qptypes
|
||||
open Core.Std
|
||||
open Core
|
||||
|
||||
type t =
|
||||
{ sym : Symmetry.t ;
|
||||
expo : AO_expo.t ;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
|
||||
let to_string p =
|
||||
let { sym = s ; expo = e } = p in
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std;;
|
||||
open Core;;
|
||||
open Qptypes;;
|
||||
|
||||
|
||||
|
27
ocaml/Gto.ml
27
ocaml/Gto.ml
@ -1,5 +1,5 @@
|
||||
open Core.Std
|
||||
open Qptypes
|
||||
open Sexplib.Std
|
||||
|
||||
exception GTO_Read_Failure of string
|
||||
exception End_Of_Basis
|
||||
@ -11,11 +11,11 @@ type fmt =
|
||||
type t =
|
||||
{ sym : Symmetry.t ;
|
||||
lc : ((GaussianPrimitive.t * AO_coef.t) list)
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
|
||||
|
||||
let of_prim_coef_list pc =
|
||||
let (p,c) = List.hd_exn pc in
|
||||
let (p,c) = List.hd pc in
|
||||
let sym = p.GaussianPrimitive.sym in
|
||||
let rec check = function
|
||||
| [] -> `OK
|
||||
@ -37,12 +37,12 @@ let of_prim_coef_list pc =
|
||||
let read_one in_channel =
|
||||
(* Fetch number of lines to read on first line *)
|
||||
let buffer = input_line in_channel in
|
||||
if ( (String.strip buffer) = "" ) then
|
||||
if ( (String_ext.strip buffer) = "" ) then
|
||||
raise End_Of_Basis;
|
||||
let sym_str = String.sub buffer 0 2 in
|
||||
let n_str = String.sub buffer 2 ((String.length buffer)-2) in
|
||||
let sym = Symmetry.of_string (String.strip sym_str) in
|
||||
let n = Int.of_string (String.strip n_str) in
|
||||
let sym = Symmetry.of_string (String_ext.strip sym_str) in
|
||||
let n = int_of_string (String_ext.strip n_str) in
|
||||
(* Read all the primitives *)
|
||||
let rec read_lines result = function
|
||||
| 0 -> result
|
||||
@ -50,18 +50,19 @@ let read_one in_channel =
|
||||
begin
|
||||
let line_buffer = input_line in_channel in
|
||||
let buffer = line_buffer
|
||||
|> String.split ~on:' '
|
||||
|> List.filter ~f:(fun x -> x <> "")
|
||||
|> String_ext.split ~on:' '
|
||||
|> List.filter (fun x -> x <> "")
|
||||
in
|
||||
match buffer with
|
||||
| [ j ; expo ; coef ] ->
|
||||
begin
|
||||
let coef = String.tr ~target:'D' ~replacement:'e' coef
|
||||
let coef =
|
||||
Str.global_replace (Str.regexp "D") "e" coef
|
||||
in
|
||||
let p =
|
||||
GaussianPrimitive.of_sym_expo sym
|
||||
(AO_expo.of_float (Float.of_string expo) )
|
||||
and c = AO_coef.of_float (Float.of_string coef) in
|
||||
(AO_expo.of_float (float_of_string expo) )
|
||||
and c = AO_coef.of_float (float_of_string coef) in
|
||||
read_lines ( (p,c)::result) (i-1)
|
||||
end
|
||||
| _ -> raise (GTO_Read_Failure line_buffer)
|
||||
@ -89,7 +90,7 @@ let to_string_gamess { sym = sym ; lc = lc } =
|
||||
do_work (result::accu) (i+1) tail
|
||||
in
|
||||
(do_work [result] 1 lc)
|
||||
|> String.concat ~sep:"\n"
|
||||
|> String.concat "\n"
|
||||
|
||||
|
||||
(** Write the GTO in Gaussian format *)
|
||||
@ -109,7 +110,7 @@ let to_string_gaussian { sym = sym ; lc = lc } =
|
||||
do_work (result::accu) (i+1) tail
|
||||
in
|
||||
(do_work [result] 1 lc)
|
||||
|> String.concat ~sep:"\n"
|
||||
|> String.concat "\n"
|
||||
|
||||
|
||||
(** Transform the gto to a string *)
|
||||
|
@ -7,7 +7,7 @@ type fmt =
|
||||
type t =
|
||||
{ sym : Symmetry.t ;
|
||||
lc : (GaussianPrimitive.t * Qptypes.AO_coef.t) list;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
|
||||
(** Create from a list of GaussianPrimitive.t * Qptypes.AO_coef.t *)
|
||||
val of_prim_coef_list :
|
||||
|
@ -1,6 +1,6 @@
|
||||
open Qputils;;
|
||||
open Qptypes;;
|
||||
open Core.Std;;
|
||||
open Core;;
|
||||
|
||||
include Input_ao_basis;;
|
||||
include Input_bitmasks;;
|
||||
|
@ -1,6 +1,6 @@
|
||||
open Qptypes;;
|
||||
open Qputils;;
|
||||
open Core.Std;;
|
||||
open Core;;
|
||||
|
||||
module Ao_basis : sig
|
||||
type t =
|
||||
@ -13,7 +13,7 @@ module Ao_basis : sig
|
||||
ao_coef : AO_coef.t array;
|
||||
ao_expo : AO_expo.t array;
|
||||
ao_cartesian : bool;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
;;
|
||||
val read : unit -> t option
|
||||
val to_string : t -> string
|
||||
@ -32,7 +32,7 @@ end = struct
|
||||
ao_coef : AO_coef.t array;
|
||||
ao_expo : AO_expo.t array;
|
||||
ao_cartesian : bool;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
;;
|
||||
|
||||
let get_default = Qpackage.get_ezfio_default "ao_basis";;
|
||||
|
@ -1,6 +1,6 @@
|
||||
open Qptypes;;
|
||||
open Qputils;;
|
||||
open Core.Std;;
|
||||
open Core;;
|
||||
|
||||
module Bielec_integrals : sig
|
||||
type t =
|
||||
@ -11,7 +11,7 @@ module Bielec_integrals : sig
|
||||
threshold_ao : Threshold.t;
|
||||
threshold_mo : Threshold.t;
|
||||
direct : bool;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
;;
|
||||
val read : unit -> t option
|
||||
val write : t -> unit
|
||||
@ -27,7 +27,7 @@ end = struct
|
||||
threshold_ao : Threshold.t;
|
||||
threshold_mo : Threshold.t;
|
||||
direct : bool;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
;;
|
||||
|
||||
let get_default = Qpackage.get_ezfio_default "bielec_integrals";;
|
||||
|
@ -1,6 +1,6 @@
|
||||
open Qptypes;;
|
||||
open Qputils;;
|
||||
open Core.Std;;
|
||||
open Core;;
|
||||
|
||||
module Bitmasks : sig
|
||||
type t =
|
||||
@ -10,7 +10,7 @@ module Bitmasks : sig
|
||||
generators : int64 array;
|
||||
n_mask_cas : Bitmask_number.t;
|
||||
cas : int64 array;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
;;
|
||||
val read : unit -> t option
|
||||
val to_string : t -> string
|
||||
@ -22,7 +22,7 @@ end = struct
|
||||
generators : int64 array;
|
||||
n_mask_cas : Bitmask_number.t;
|
||||
cas : int64 array;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
;;
|
||||
|
||||
let get_default = Qpackage.get_ezfio_default "bitmasks";;
|
||||
|
@ -1,6 +1,6 @@
|
||||
open Qptypes;;
|
||||
open Qputils;;
|
||||
open Core.Std;;
|
||||
open Core;;
|
||||
|
||||
module Determinants_by_hand : sig
|
||||
type t =
|
||||
@ -11,7 +11,7 @@ module Determinants_by_hand : sig
|
||||
expected_s2 : Positive_float.t;
|
||||
psi_coef : Det_coef.t array;
|
||||
psi_det : Determinant.t array;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
val read : unit -> t
|
||||
val read_maybe : unit -> t option
|
||||
val write : t -> unit
|
||||
@ -30,7 +30,7 @@ end = struct
|
||||
expected_s2 : Positive_float.t;
|
||||
psi_coef : Det_coef.t array;
|
||||
psi_det : Determinant.t array;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
;;
|
||||
|
||||
let get_default = Qpackage.get_ezfio_default "determinants";;
|
||||
|
@ -1,12 +1,12 @@
|
||||
open Qptypes;;
|
||||
open Qputils;;
|
||||
open Core.Std;;
|
||||
open Core;;
|
||||
|
||||
module Electrons : sig
|
||||
type t =
|
||||
{ elec_alpha_num : Elec_alpha_number.t;
|
||||
elec_beta_num : Elec_beta_number.t;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
;;
|
||||
val read : unit -> t option
|
||||
val write : t -> unit
|
||||
@ -18,7 +18,7 @@ end = struct
|
||||
type t =
|
||||
{ elec_alpha_num : Elec_alpha_number.t;
|
||||
elec_beta_num : Elec_beta_number.t;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
;;
|
||||
|
||||
let get_default = Qpackage.get_ezfio_default "electrons";;
|
||||
|
@ -1,23 +1,29 @@
|
||||
open Qptypes
|
||||
open Qputils
|
||||
open Core.Std
|
||||
open Core
|
||||
|
||||
type t_mo =
|
||||
{ mo_tot_num : MO_number.t ;
|
||||
mo_label : MO_label.t;
|
||||
mo_class : MO_class.t array;
|
||||
mo_occ : MO_occ.t array;
|
||||
mo_coef : (MO_coef.t array) array;
|
||||
ao_md5 : MD5.t;
|
||||
} with sexp
|
||||
|
||||
module Mo_basis : sig
|
||||
type t = t_mo
|
||||
type t =
|
||||
{ mo_tot_num : MO_number.t ;
|
||||
mo_label : MO_label.t;
|
||||
mo_class : MO_class.t array;
|
||||
mo_occ : MO_occ.t array;
|
||||
mo_coef : (MO_coef.t array) array;
|
||||
ao_md5 : MD5.t;
|
||||
} [@@deriving sexp]
|
||||
val read : unit -> t option
|
||||
val to_string : t -> string
|
||||
val to_rst : t -> Rst_string.t
|
||||
end = struct
|
||||
type t = t_mo
|
||||
type t =
|
||||
{ mo_tot_num : MO_number.t ;
|
||||
mo_label : MO_label.t;
|
||||
mo_class : MO_class.t array;
|
||||
mo_occ : MO_occ.t array;
|
||||
mo_coef : (MO_coef.t array) array;
|
||||
ao_md5 : MD5.t;
|
||||
} [@@deriving sexp]
|
||||
let get_default = Qpackage.get_ezfio_default "mo_basis"
|
||||
|
||||
let read_mo_label () =
|
||||
|
@ -1,6 +1,6 @@
|
||||
open Qptypes;;
|
||||
open Qputils;;
|
||||
open Core.Std;;
|
||||
open Core;;
|
||||
|
||||
module Nuclei_by_hand : sig
|
||||
type t =
|
||||
@ -8,7 +8,7 @@ module Nuclei_by_hand : sig
|
||||
nucl_label : Element.t array;
|
||||
nucl_charge : Charge.t array;
|
||||
nucl_coord : Point3d.t array;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
;;
|
||||
val read : unit -> t option
|
||||
val write : t -> unit
|
||||
@ -22,7 +22,7 @@ end = struct
|
||||
nucl_label : Element.t array;
|
||||
nucl_charge : Charge.t array;
|
||||
nucl_coord : Point3d.t array;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
;;
|
||||
|
||||
let get_default = Qpackage.get_ezfio_default "nuclei";;
|
||||
|
24
ocaml/Io_ext.ml
Normal file
24
ocaml/Io_ext.ml
Normal file
@ -0,0 +1,24 @@
|
||||
let input_lines filename =
|
||||
let in_channel =
|
||||
open_in filename
|
||||
in
|
||||
let rec aux accu =
|
||||
try
|
||||
let newline =
|
||||
input_line in_channel
|
||||
in
|
||||
aux (newline::accu)
|
||||
with End_of_file -> accu
|
||||
in
|
||||
let result =
|
||||
List.rev (aux [])
|
||||
in
|
||||
close_in in_channel;
|
||||
result
|
||||
|
||||
|
||||
|
||||
let read_all filename =
|
||||
input_lines filename
|
||||
|> String.concat "\n"
|
||||
|
@ -1,7 +1,7 @@
|
||||
open Core.Std;;
|
||||
open Qptypes;;
|
||||
open Qptypes
|
||||
open Sexplib.Std
|
||||
|
||||
type t = (Symmetry.Xyz.t * Gto.t * Nucl_number.t ) list with sexp
|
||||
type t = (Symmetry.Xyz.t * Gto.t * Nucl_number.t ) list [@@deriving sexp]
|
||||
|
||||
let of_basis b =
|
||||
let rec do_work accu = function
|
||||
@ -10,14 +10,14 @@ let of_basis b =
|
||||
begin
|
||||
let new_accu =
|
||||
Symmetry.Xyz.of_symmetry g.Gto.sym
|
||||
|> List.rev_map ~f:(fun x-> (x,g,n))
|
||||
|> List.rev_map (fun x-> (x,g,n))
|
||||
in
|
||||
do_work (new_accu@accu) tail
|
||||
end
|
||||
in
|
||||
do_work [] b
|
||||
|> List.rev
|
||||
;;
|
||||
|
||||
|
||||
let to_basis b =
|
||||
let rec do_work accu = function
|
||||
@ -25,7 +25,7 @@ let to_basis b =
|
||||
| (s,g,n)::tail ->
|
||||
let first_sym =
|
||||
Symmetry.Xyz.of_symmetry g.Gto.sym
|
||||
|> List.hd_exn
|
||||
|> List.hd
|
||||
in
|
||||
let new_accu =
|
||||
if ( s = first_sym ) then
|
||||
@ -36,19 +36,19 @@ let to_basis b =
|
||||
do_work new_accu tail
|
||||
in
|
||||
do_work [] b
|
||||
;;
|
||||
|
||||
|
||||
let to_string b =
|
||||
let middle = List.map ~f:(fun (x,y,z) ->
|
||||
"( "^((Int.to_string (Nucl_number.to_int z)))^", "^
|
||||
let middle = List.map (fun (x,y,z) ->
|
||||
"( "^((string_of_int (Nucl_number.to_int z)))^", "^
|
||||
(Symmetry.Xyz.to_string x)^", "^(Gto.to_string y)
|
||||
^" )"
|
||||
) b
|
||||
|> String.concat ~sep:",\n"
|
||||
|> String.concat ",\n"
|
||||
in "("^middle^")"
|
||||
;;
|
||||
|
||||
include To_md5;;
|
||||
|
||||
include To_md5
|
||||
let to_md5 = to_md5 sexp_of_t
|
||||
;;
|
||||
|
||||
|
||||
|
@ -5,7 +5,7 @@ open Qptypes;;
|
||||
* all the D orbitals are converted to xx, xy, xz, yy, yx
|
||||
* etc
|
||||
*)
|
||||
type t = (Symmetry.Xyz.t * Gto.t * Nucl_number.t) list with sexp
|
||||
type t = (Symmetry.Xyz.t * Gto.t * Nucl_number.t) list [@@deriving sexp]
|
||||
|
||||
(** Transform a basis to a long basis *)
|
||||
val of_basis :
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std
|
||||
open Core
|
||||
open Qptypes
|
||||
|
||||
type t =
|
||||
@ -7,7 +7,7 @@ type t =
|
||||
| Active of MO_number.t list
|
||||
| Virtual of MO_number.t list
|
||||
| Deleted of MO_number.t list
|
||||
with sexp
|
||||
[@@deriving sexp]
|
||||
|
||||
|
||||
let to_string x =
|
||||
|
@ -4,7 +4,7 @@ type t =
|
||||
| Active of Qptypes.MO_number.t list
|
||||
| Virtual of Qptypes.MO_number.t list
|
||||
| Deleted of Qptypes.MO_number.t list
|
||||
with sexp
|
||||
[@@deriving sexp]
|
||||
|
||||
|
||||
(** Create different excitation classes *)
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std;;
|
||||
open Core;;
|
||||
|
||||
type t =
|
||||
| Guess
|
||||
@ -7,7 +7,7 @@ type t =
|
||||
| Localized
|
||||
| Orthonormalized
|
||||
| None
|
||||
with sexp
|
||||
[@@deriving sexp]
|
||||
;;
|
||||
|
||||
let to_string = function
|
||||
|
@ -5,7 +5,7 @@ type t =
|
||||
| Localized
|
||||
| Orthonormalized
|
||||
| None
|
||||
with sexp
|
||||
[@@deriving sexp]
|
||||
|
||||
(** String representation *)
|
||||
val to_string : t -> string
|
||||
|
@ -11,8 +11,8 @@ endif
|
||||
|
||||
LIBS=
|
||||
PKGS=
|
||||
OCAMLCFLAGS="-g -warn-error A"
|
||||
OCAMLBUILD=ocamlbuild -j 0 -syntax camlp4o -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS)
|
||||
OCAMLCFLAGS="-g"
|
||||
OCAMLBUILD=ocamlbuild -j 0 -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS)
|
||||
MLLFILES=$(wildcard *.mll)
|
||||
MLFILES=$(wildcard *.ml) ezfio.ml Qptypes.ml Input_auto_generated.ml qp_edit.ml
|
||||
MLIFILES=$(wildcard *.mli) git
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std
|
||||
open Core
|
||||
open Qptypes
|
||||
|
||||
(** New job : Request to create a new multi-tasked job *)
|
||||
|
@ -1,14 +1,14 @@
|
||||
open Core.Std ;;
|
||||
open Qptypes ;;
|
||||
open Qptypes
|
||||
open Sexplib.Std
|
||||
|
||||
exception MultiplicityError of string;;
|
||||
exception XYZError ;;
|
||||
exception MultiplicityError of string
|
||||
exception XYZError
|
||||
|
||||
type t = {
|
||||
nuclei : Atom.t list ;
|
||||
elec_alpha : Elec_alpha_number.t ;
|
||||
elec_beta : Elec_beta_number.t ;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
|
||||
let get_charge { nuclei ; elec_alpha ; elec_beta } =
|
||||
let result =
|
||||
@ -19,7 +19,7 @@ let get_charge { nuclei ; elec_alpha ; elec_beta } =
|
||||
| a::rest -> (Charge.to_float a.Atom.charge) +. nucl_charge rest
|
||||
| [] -> 0.
|
||||
in
|
||||
Charge.of_float (nucl_charge nuclei -. (Float.of_int result))
|
||||
Charge.of_float (nucl_charge nuclei -. (float_of_int result))
|
||||
|
||||
|
||||
let get_multiplicity m =
|
||||
@ -59,9 +59,10 @@ let name m =
|
||||
| a::rest ->
|
||||
begin
|
||||
let e = a.Atom.element in
|
||||
match (List.Assoc.find accu e) with
|
||||
| None -> build_list (List.Assoc.add accu e 1) rest
|
||||
| Some i -> build_list (List.Assoc.add accu e (i+1)) rest
|
||||
try
|
||||
let i = List.assoc e accu in
|
||||
build_list ( (e,i+1)::(List.remove_assoc e accu) ) rest
|
||||
with Not_found -> build_list ( (e,1)::accu ) rest
|
||||
end
|
||||
| [] -> accu
|
||||
in
|
||||
@ -83,7 +84,7 @@ let name m =
|
||||
let result =
|
||||
build_list [] nuclei |> build_name [c ; ", " ; mult]
|
||||
in
|
||||
String.concat (result)
|
||||
String.concat "" result
|
||||
|
||||
|
||||
let to_string_general ~f m =
|
||||
@ -95,8 +96,8 @@ let to_string_general ~f m =
|
||||
let title =
|
||||
name m
|
||||
in
|
||||
[ Int.to_string n ; title ] @ (List.map ~f nuclei)
|
||||
|> String.concat ~sep:"\n"
|
||||
[ string_of_int n ; title ] @ (List.map f nuclei)
|
||||
|> String.concat "\n"
|
||||
|
||||
let to_string =
|
||||
to_string_general ~f:(fun x -> Atom.to_string Units.Angstrom x)
|
||||
@ -109,9 +110,9 @@ let of_xyz_string
|
||||
?(charge=(Charge.of_int 0)) ?(multiplicity=(Multiplicity.of_int 1))
|
||||
?(units=Units.Angstrom)
|
||||
s =
|
||||
let l = String.split s ~on:'\n'
|
||||
|> List.filter ~f:(fun x -> x <> "")
|
||||
|> List.map ~f:(fun x -> Atom.of_string units x)
|
||||
let l = String_ext.split s ~on:'\n'
|
||||
|> List.filter (fun x -> x <> "")
|
||||
|> List.map (fun x -> Atom.of_string units x)
|
||||
in
|
||||
let ne = ( get_charge {
|
||||
nuclei=l ;
|
||||
@ -145,25 +146,28 @@ let of_xyz_file
|
||||
?(charge=(Charge.of_int 0)) ?(multiplicity=(Multiplicity.of_int 1))
|
||||
?(units=Units.Angstrom)
|
||||
filename =
|
||||
let (x,buffer) = In_channel.read_all filename
|
||||
|> String.lsplit2_exn ~on:'\n'
|
||||
let lines =
|
||||
match Io_ext.input_lines filename with
|
||||
| natoms :: title :: rest ->
|
||||
begin
|
||||
try
|
||||
if (int_of_string @@ String_ext.strip natoms) <= 0 then
|
||||
raise XYZError
|
||||
with
|
||||
| _ -> raise XYZError
|
||||
end;
|
||||
String.concat "\n" rest
|
||||
| _ -> raise XYZError
|
||||
in
|
||||
let result =
|
||||
try
|
||||
(int_of_string @@ String.strip x) > 0
|
||||
with
|
||||
| Failure "int_of_string" -> false
|
||||
in
|
||||
if not result then raise XYZError;
|
||||
let (_,buffer) = String.lsplit2_exn buffer ~on:'\n' in
|
||||
of_xyz_string ~charge ~multiplicity ~units buffer
|
||||
of_xyz_string ~charge:charge ~multiplicity:multiplicity
|
||||
~units:units lines
|
||||
|
||||
|
||||
let of_zmt_file
|
||||
?(charge=(Charge.of_int 0)) ?(multiplicity=(Multiplicity.of_int 1))
|
||||
?(units=Units.Angstrom)
|
||||
filename =
|
||||
In_channel.read_all filename
|
||||
Io_ext.read_all filename
|
||||
|> Zmatrix.of_string
|
||||
|> Zmatrix.to_xyz_string
|
||||
|> of_xyz_string ~charge ~multiplicity ~units
|
||||
@ -182,14 +186,14 @@ let of_file
|
||||
let distance_matrix molecule =
|
||||
let coord =
|
||||
molecule.nuclei
|
||||
|> List.map ~f:(fun x -> x.Atom.coord)
|
||||
|> List.map (fun x -> x.Atom.coord)
|
||||
|> Array.of_list
|
||||
in
|
||||
let n =
|
||||
Array.length coord
|
||||
in
|
||||
let result =
|
||||
Array.make_matrix ~dimx:n ~dimy:n 0.
|
||||
Array.make_matrix n n 0.
|
||||
in
|
||||
for i = 0 to (n-1)
|
||||
do
|
||||
@ -203,6 +207,7 @@ let distance_matrix molecule =
|
||||
|
||||
|
||||
|
||||
open Core ;;
|
||||
include To_md5
|
||||
let to_md5 = to_md5 sexp_of_t
|
||||
|
||||
|
@ -4,7 +4,7 @@ type t = {
|
||||
nuclei : Atom.t list;
|
||||
elec_alpha : Qptypes.Elec_alpha_number.t;
|
||||
elec_beta : Qptypes.Elec_beta_number.t;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
|
||||
(** Returns the charge of the molecule *)
|
||||
val get_charge : t -> Charge.t
|
||||
|
@ -1,7 +1,7 @@
|
||||
open Core.Std;;
|
||||
open Core;;
|
||||
open Qptypes ;;
|
||||
|
||||
type t = Strictly_positive_int.t with sexp
|
||||
type t = Strictly_positive_int.t [@@deriving sexp]
|
||||
|
||||
let of_int = Strictly_positive_int.of_int ;;
|
||||
let to_int = Strictly_positive_int.to_int ;;
|
||||
|
@ -1,4 +1,4 @@
|
||||
type t = Qptypes.Strictly_positive_int.t with sexp
|
||||
type t = Qptypes.Strictly_positive_int.t [@@deriving sexp]
|
||||
|
||||
(** Conversion from int *)
|
||||
val of_int : int -> t
|
||||
|
@ -1,11 +1,11 @@
|
||||
open Core.Std;;
|
||||
open Core;;
|
||||
open Qptypes;;
|
||||
|
||||
type t = {
|
||||
x : float ;
|
||||
y : float ;
|
||||
z : float ;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
|
||||
let of_tuple ~units (x,y,z) =
|
||||
let f = match units with
|
||||
|
@ -2,7 +2,7 @@ type t =
|
||||
{ x : float;
|
||||
y : float;
|
||||
z : float;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
|
||||
(** Create from a tuple of floats *)
|
||||
val of_tuple : units:Units.units -> float*float*float -> t
|
||||
|
@ -1,7 +1,7 @@
|
||||
type t =
|
||||
{ sym : Symmetry.t;
|
||||
expo : Qptypes.AO_expo.t;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
|
||||
(** Conversion to string for printing *)
|
||||
val to_string : t -> string
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std
|
||||
open Core
|
||||
|
||||
type t =
|
||||
{
|
||||
@ -53,13 +53,13 @@ let display_tty bar =
|
||||
in
|
||||
let stop_time =
|
||||
let x =
|
||||
Time.Span.to_float running_time
|
||||
Time.Span.to_sec running_time
|
||||
in
|
||||
if (percent > 0.) then
|
||||
x *. 100. /. percent -. x
|
||||
|> Time.Span.of_float
|
||||
|> Time.Span.of_sec
|
||||
else
|
||||
Time.Span.of_float 0.
|
||||
Time.Span.of_sec 0.
|
||||
in
|
||||
Printf.eprintf "%s : [%s] %4.1f%% | %10s, ~%10s left\r%!"
|
||||
bar.title
|
||||
@ -67,7 +67,7 @@ let display_tty bar =
|
||||
percent
|
||||
(Time.Span.to_string running_time)
|
||||
(stop_time |> Time.Span.to_string );
|
||||
{ bar with dirty = false ; next = Time.add now (Time.Span.of_float 0.1) }
|
||||
{ bar with dirty = false ; next = Time.add now (Time.Span.of_sec 0.1) }
|
||||
|
||||
|
||||
let display_file bar =
|
||||
@ -80,19 +80,19 @@ let display_file bar =
|
||||
in
|
||||
let stop_time =
|
||||
let x =
|
||||
Time.Span.to_float running_time
|
||||
Time.Span.to_sec running_time
|
||||
in
|
||||
if (percent > 0.) then
|
||||
x *. 100. /. percent -. x
|
||||
|> Time.Span.of_float
|
||||
|> Time.Span.of_sec
|
||||
else
|
||||
Time.Span.of_float 0.
|
||||
Time.Span.of_sec 0.
|
||||
in
|
||||
Printf.eprintf "%5.2f %% in %20s, ~%20s left\n%!"
|
||||
percent
|
||||
(Time.Span.to_string running_time)
|
||||
(Time.Span.to_string stop_time);
|
||||
{ bar with dirty = false ; next = Time.add (Time.now ()) (Time.Span.of_float 2.) }
|
||||
{ bar with dirty = false ; next = Time.add (Time.now ()) (Time.Span.of_sec 2.) }
|
||||
|
||||
|
||||
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std
|
||||
open Core
|
||||
open Qptypes
|
||||
|
||||
|
||||
@ -7,7 +7,7 @@ module GaussianPrimitive_local : sig
|
||||
type t = {
|
||||
expo : AO_expo.t ;
|
||||
r_power : R_power.t ;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
|
||||
val of_expo_r_power : AO_expo.t -> R_power.t -> t
|
||||
val to_string : t -> string
|
||||
@ -17,7 +17,7 @@ end = struct
|
||||
type t = {
|
||||
expo : AO_expo.t ;
|
||||
r_power : R_power.t ;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
|
||||
let of_expo_r_power dz n =
|
||||
{ expo = dz ; r_power = n }
|
||||
@ -35,7 +35,7 @@ module GaussianPrimitive_non_local : sig
|
||||
expo : AO_expo.t ;
|
||||
r_power : R_power.t ;
|
||||
proj : Positive_int.t
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
|
||||
val of_proj_expo_r_power : Positive_int.t -> AO_expo.t -> R_power.t -> t
|
||||
val to_string : t -> string
|
||||
@ -46,7 +46,7 @@ end = struct
|
||||
expo : AO_expo.t ;
|
||||
r_power : R_power.t ;
|
||||
proj : Positive_int.t
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
|
||||
let of_proj_expo_r_power p dz n =
|
||||
{ expo = dz ; r_power = n ; proj = p }
|
||||
@ -66,7 +66,7 @@ type t = {
|
||||
n_elec : Positive_int.t ;
|
||||
local : (GaussianPrimitive_local.t * AO_coef.t ) list ;
|
||||
non_local : (GaussianPrimitive_non_local.t * AO_coef.t ) list
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
|
||||
let empty e =
|
||||
{ element = e;
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std;;
|
||||
open Core;;
|
||||
open Qptypes;;
|
||||
open Qputils;;
|
||||
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std
|
||||
open Sexplib
|
||||
|
||||
(*
|
||||
let rec transpose = function
|
||||
@ -14,12 +14,12 @@ let rec transpose = function
|
||||
|
||||
let input_to_sexp s =
|
||||
let result =
|
||||
String.split_lines s
|
||||
|> List.filter ~f:(fun x->
|
||||
(String.strip x) <> "")
|
||||
|> List.map ~f:(fun x->
|
||||
"("^(String.tr '=' ' ' x)^")")
|
||||
|> String.concat
|
||||
String_ext.split ~on:'\n' s
|
||||
|> List.filter (fun x-> (String_ext.strip x) <> "")
|
||||
|> List.map (fun x-> "("^
|
||||
(Str.global_replace (Str.regexp "=") " " x)
|
||||
^")")
|
||||
|> String.concat ""
|
||||
in
|
||||
print_endline ("("^result^")");
|
||||
"("^result^")"
|
||||
@ -29,10 +29,10 @@ let rmdir dirname =
|
||||
let rec remove_one dir =
|
||||
Sys.chdir dir;
|
||||
Sys.readdir "."
|
||||
|> Array.iter ~f:(fun x ->
|
||||
match (Sys.is_directory x, Sys.is_file x) with
|
||||
| (`Yes, _) -> remove_one x
|
||||
| (_, `Yes) -> Sys.remove x
|
||||
|> Array.iter (fun x ->
|
||||
match (Sys.is_directory x, Sys.file_exists x) with
|
||||
| (true, _) -> remove_one x
|
||||
| (_, true) -> Sys.remove x
|
||||
| _ -> failwith ("Unable to remove file "^x^".")
|
||||
);
|
||||
Sys.chdir "..";
|
||||
|
@ -19,7 +19,7 @@ of the block.
|
||||
r_y : Y_type.t
|
||||
...
|
||||
last_r : bool
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
;;
|
||||
val read : unit -> t
|
||||
val write : t -> unit
|
||||
@ -31,7 +31,7 @@ of the block.
|
||||
r_y : Y_type.t
|
||||
...
|
||||
last_r : bool
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
;;
|
||||
|
||||
let get_default = Qpackage.get_ezfio_default "new_keyword";;
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std;;
|
||||
open Sexplib.Std
|
||||
|
||||
(* A range is a string of the type:
|
||||
*
|
||||
@ -12,14 +12,14 @@ open Core.Std;;
|
||||
*)
|
||||
|
||||
|
||||
type t = int list with sexp
|
||||
type t = int list [@@deriving sexp]
|
||||
|
||||
let expand_range r =
|
||||
match String.lsplit2 ~on:'-' r with
|
||||
match String_ext.lsplit2 ~on:'-' r with
|
||||
| Some (s, f) ->
|
||||
begin
|
||||
let start = Int.of_string s
|
||||
and finish = Int.of_string f
|
||||
let start = int_of_string s
|
||||
and finish = int_of_string f
|
||||
in
|
||||
assert (start <= finish) ;
|
||||
let rec do_work = function
|
||||
@ -31,9 +31,9 @@ let expand_range r =
|
||||
begin
|
||||
match r with
|
||||
| "" -> []
|
||||
| _ -> [Int.of_string r]
|
||||
| _ -> [int_of_string r]
|
||||
end
|
||||
;;
|
||||
|
||||
|
||||
let of_string s =
|
||||
match s.[0] with
|
||||
@ -43,36 +43,37 @@ let of_string s =
|
||||
assert (s.[0] = '[') ;
|
||||
assert (s.[(String.length s)-1] = ']') ;
|
||||
let s = String.sub s 1 ((String.length s) - 2) in
|
||||
let l = String.split ~on:',' s in
|
||||
let l = List.map ~f:expand_range l in
|
||||
List.concat l |> List.dedup ~compare:Int.compare |> List.sort ~cmp:Int.compare
|
||||
;;
|
||||
let l = String_ext.split ~on:',' s in
|
||||
let l = List.map expand_range l in
|
||||
List.concat l
|
||||
|> List.sort_uniq compare
|
||||
|
||||
|
||||
let to_string l =
|
||||
let rec do_work buf symbol = function
|
||||
| [] -> buf
|
||||
| a::([] as t) ->
|
||||
do_work (buf^symbol^(Int.to_string a)) "" t
|
||||
do_work (buf^symbol^(string_of_int a)) "" t
|
||||
| a::(b::q as t) ->
|
||||
if (b-a = 1) then
|
||||
do_work buf "-" t
|
||||
else
|
||||
do_work (buf^symbol^(Int.to_string a)^","^(Int.to_string b)) "" t
|
||||
do_work (buf^symbol^(string_of_int a)^","^(string_of_int b)) "" t
|
||||
in
|
||||
let result =
|
||||
match l with
|
||||
| [] ->
|
||||
"[]"
|
||||
| h::t ->
|
||||
do_work ("["^(Int.to_string h)) "" l in
|
||||
do_work ("["^(string_of_int h)) "" l in
|
||||
(String.sub result 0 ((String.length result)))^"]"
|
||||
;;
|
||||
|
||||
|
||||
let test_module () =
|
||||
let s = "[72-107,36-53,126-131]" in
|
||||
let l = of_string s in
|
||||
print_string s ; print_newline () ;
|
||||
List.iter ~f:(fun x -> Printf.printf "%d, " x) l ; print_newline () ;
|
||||
to_string l |> print_string ; print_newline () ;
|
||||
;;
|
||||
List.iter (fun x -> Printf.printf "%d, " x) l ; print_newline () ;
|
||||
to_string l |> print_string ; print_newline ();
|
||||
|
||||
|
||||
|
@ -1,4 +1,4 @@
|
||||
type t = int list with sexp
|
||||
type t = int list [@@deriving sexp]
|
||||
|
||||
(** A range is a sorted list of ints in an interval.
|
||||
It is created using a string :
|
||||
|
142
ocaml/String_ext.ml
Normal file
142
ocaml/String_ext.ml
Normal file
@ -0,0 +1,142 @@
|
||||
include String
|
||||
|
||||
(** Split a string on a given character *)
|
||||
let split ?(on=' ') str =
|
||||
split_on_char on str
|
||||
(*
|
||||
let rec do_work ?(accu=[]) ?(left="") = function
|
||||
| "" -> List.rev (left::accu)
|
||||
| s ->
|
||||
let new_s =
|
||||
(length s) - 1
|
||||
|> sub s 1
|
||||
in
|
||||
if (s.[0] = on) then
|
||||
let new_accu =
|
||||
left :: accu
|
||||
in
|
||||
do_work ~accu:new_accu new_s
|
||||
else
|
||||
let new_left =
|
||||
concat "" [ left ; make 1 s.[0] ]
|
||||
in
|
||||
do_work ~accu ~left:new_left new_s
|
||||
in
|
||||
do_work str
|
||||
*)
|
||||
|
||||
|
||||
(** Strip blanks on the left of a string *)
|
||||
let ltrim s =
|
||||
let rec do_work s l =
|
||||
match s.[0] with
|
||||
| '\n'
|
||||
| ' ' -> do_work (sub s 1 (l-1)) (l-1)
|
||||
| _ -> s
|
||||
in
|
||||
let l =
|
||||
length s
|
||||
in
|
||||
if (l > 0) then
|
||||
do_work s l
|
||||
else
|
||||
s
|
||||
|
||||
(** Strip blanks on the right of a string *)
|
||||
let rtrim s =
|
||||
let rec do_work s l =
|
||||
let newl =
|
||||
l-1
|
||||
in
|
||||
match s.[newl] with
|
||||
| '\n'
|
||||
| ' ' -> do_work (sub s 0 (newl)) (newl)
|
||||
| _ -> s
|
||||
in
|
||||
let l =
|
||||
length s
|
||||
in
|
||||
if (l > 0) then
|
||||
do_work s l
|
||||
else
|
||||
s
|
||||
|
||||
|
||||
(** Strip blanks on the right and left of a string *)
|
||||
let strip = String.trim
|
||||
|
||||
|
||||
(** Split a string in two pieces when a character is found the 1st time from the left *)
|
||||
let lsplit2_exn ?(on=' ') s =
|
||||
let length =
|
||||
String.length s
|
||||
in
|
||||
let rec do_work i =
|
||||
if (i = length) then
|
||||
begin
|
||||
raise Not_found
|
||||
end
|
||||
else if (s.[i] = on) then
|
||||
( String.sub s 0 i,
|
||||
String.sub s (i+1) (length-i-1) )
|
||||
else
|
||||
do_work (i+1)
|
||||
in
|
||||
do_work 0
|
||||
|
||||
|
||||
(** Split a string in two pieces when a character is found the 1st time from the right *)
|
||||
let rsplit2_exn ?(on=' ') s =
|
||||
let length =
|
||||
String.length s
|
||||
in
|
||||
let rec do_work i =
|
||||
if (i = -1) then
|
||||
begin
|
||||
raise Not_found
|
||||
end
|
||||
else if (s.[i] = on) then
|
||||
( String.sub s 0 i,
|
||||
String.sub s (i+1) (length-i-1) )
|
||||
else
|
||||
do_work (i-1)
|
||||
in
|
||||
do_work length
|
||||
|
||||
|
||||
let lsplit2 ?(on=' ') s =
|
||||
try
|
||||
Some (lsplit2_exn ~on s)
|
||||
with
|
||||
| Not_found -> None
|
||||
|
||||
|
||||
let rsplit2 ?(on=' ') s =
|
||||
try
|
||||
Some (rsplit2_exn ~on s)
|
||||
with
|
||||
| Not_found -> None
|
||||
|
||||
|
||||
let to_list s =
|
||||
Array.init (String.length s) (fun i -> s.[i])
|
||||
|> Array.to_list
|
||||
|
||||
|
||||
let fold ~init ~f s =
|
||||
to_list s
|
||||
|> List.fold_left f init
|
||||
|
||||
|
||||
let is_prefix ~prefix s =
|
||||
let len =
|
||||
String.length prefix
|
||||
in
|
||||
if len > String.length s then
|
||||
false
|
||||
else
|
||||
prefix = String.sub s 0 len
|
||||
|
||||
|
||||
let of_char c =
|
||||
String.make 1 c
|
@ -1,7 +1,7 @@
|
||||
open Qptypes
|
||||
open Core.Std
|
||||
open Sexplib.Std
|
||||
|
||||
type t = S|P|D|F|G|H|I|J|K|L with sexp
|
||||
type t = S|P|D|F|G|H|I|J|K|L [@@deriving sexp]
|
||||
|
||||
let to_string = function
|
||||
| S -> "S"
|
||||
@ -77,7 +77,7 @@ type st = t
|
||||
module Xyz = struct
|
||||
type t = { x: Positive_int.t ;
|
||||
y: Positive_int.t ;
|
||||
z: Positive_int.t } with sexp
|
||||
z: Positive_int.t } [@@deriving sexp]
|
||||
type state_type = Null | X | Y | Z
|
||||
|
||||
(** Builds an XYZ triplet from a string.
|
||||
@ -86,7 +86,7 @@ module Xyz = struct
|
||||
let flush state accu number =
|
||||
let n =
|
||||
if (number = "") then 1
|
||||
else (Int.of_string number)
|
||||
else (int_of_string number)
|
||||
in
|
||||
match state with
|
||||
| X -> { x= Positive_int.(of_int ( (to_int accu.x) +n));
|
||||
@ -111,10 +111,9 @@ module Xyz = struct
|
||||
| 'Z'::rest | 'z'::rest ->
|
||||
let new_accu = flush state accu number in
|
||||
do_work Z new_accu "" rest
|
||||
| c::rest -> do_work state accu (number^(String.of_char c)) rest
|
||||
| c::rest -> do_work state accu (number^(String_ext.of_char c)) rest
|
||||
in
|
||||
String.to_list_rev s
|
||||
|> List.rev
|
||||
String_ext.to_list s
|
||||
|> do_work Null
|
||||
{ x=Positive_int.of_int 0 ;
|
||||
y=Positive_int.of_int 0 ;
|
||||
|
@ -1,4 +1,4 @@
|
||||
type t = S | P | D | F | G | H | I | J | K | L with sexp
|
||||
type t = S | P | D | F | G | H | I | J | K | L [@@deriving sexp]
|
||||
|
||||
(** Creatio from strings *)
|
||||
val to_string : t -> string
|
||||
@ -16,7 +16,7 @@ module Xyz :
|
||||
x : Qptypes.Positive_int.t;
|
||||
y : Qptypes.Positive_int.t;
|
||||
z : Qptypes.Positive_int.t;
|
||||
} with sexp
|
||||
} [@@deriving sexp]
|
||||
|
||||
(** The string format contains the powers of x,y and z in a
|
||||
format like "x2z3" *)
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std
|
||||
open Core
|
||||
open Qptypes
|
||||
|
||||
|
||||
@ -63,7 +63,7 @@ let bind_socket ~socket_type ~socket ~port =
|
||||
ZMQ.Socket.bind socket @@ Printf.sprintf "tcp://*:%d" port;
|
||||
loop (-1)
|
||||
with
|
||||
| Unix.Unix_error _ -> (Time.pause @@ Time.Span.of_float 1. ; loop (i-1) )
|
||||
| Unix.Unix_error _ -> (Time.pause @@ Time.Span.of_sec 1. ; loop (i-1) )
|
||||
| other_exception -> raise other_exception
|
||||
in loop 60
|
||||
|
||||
|
@ -1,5 +1,5 @@
|
||||
open Core.Std;;
|
||||
open Qptypes;;
|
||||
open Qptypes
|
||||
open Sexplib
|
||||
|
||||
let to_md5 sexp_of_t t =
|
||||
sexp_of_t t
|
||||
|
@ -1,3 +1,3 @@
|
||||
true: package(core,cryptokit,ZMQ,sexplib.syntax,str)
|
||||
true: package(core,cryptokit,ZMQ,str,ppx_sexp_conv,ppx_deriving)
|
||||
true: thread
|
||||
false: profile
|
||||
|
@ -4,9 +4,9 @@ SHA1=$(git log -1 | head -1 | cut -d ' ' -f 2)
|
||||
DATE=$(git log -1 | grep Date | cut -d ':' -f 2-)
|
||||
MESSAGE=$(git log -1 | tail -1 | sed 's/"/\\"/g')
|
||||
cat << EOF > Git.ml
|
||||
open Core.Std
|
||||
let sha1 = "$SHA1" |> String.strip
|
||||
let date = "$DATE" |> String.strip
|
||||
let message = "$MESSAGE" |> String.strip
|
||||
open Core
|
||||
let sha1 = "$SHA1" |> String_ext.strip
|
||||
let date = "$DATE" |> String_ext.strip
|
||||
let message = "$MESSAGE" |> String_ext.strip
|
||||
EOF
|
||||
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std
|
||||
open Core
|
||||
|
||||
let filenames =
|
||||
let dir_name = Qpackage.root^"/data/basis/"
|
||||
|
@ -1,6 +1,6 @@
|
||||
open Qputils
|
||||
open Qptypes
|
||||
open Core.Std
|
||||
open Core
|
||||
|
||||
let spec =
|
||||
let open Command.Spec in
|
||||
|
@ -1,6 +1,6 @@
|
||||
open Qputils
|
||||
open Qptypes
|
||||
open Core.Std
|
||||
open Core
|
||||
|
||||
let run ~multiplicity ezfio_file =
|
||||
if (not (Sys.file_exists_exn ezfio_file)) then
|
||||
|
109
ocaml/qp_find_pi_space.ml
Normal file
109
ocaml/qp_find_pi_space.ml
Normal file
@ -0,0 +1,109 @@
|
||||
open Core
|
||||
open Qputils
|
||||
open Qptypes
|
||||
|
||||
let run ?(sym="None") ezfio_filename =
|
||||
Ezfio.set_file ezfio_filename ;
|
||||
|
||||
let aos =
|
||||
match Input.Ao_basis.read () with
|
||||
| Some aos -> aos
|
||||
| None -> failwith "Unable to read AOs"
|
||||
and mos =
|
||||
match Input.Mo_basis.read () with
|
||||
| Some mos -> mos
|
||||
| None -> failwith "Unable to read MOs"
|
||||
in
|
||||
let rec find_power symmetry accu = function
|
||||
| -1 -> accu
|
||||
| i -> let new_accu =
|
||||
if aos.Input.Ao_basis.ao_power.(i) = symmetry then (i::accu)
|
||||
else accu
|
||||
in
|
||||
find_power symmetry new_accu (i-1)
|
||||
and n =
|
||||
(AO_number.to_int aos.Input.Ao_basis.ao_num)
|
||||
and m =
|
||||
(MO_number.to_int mos.Input.Mo_basis.mo_tot_num)
|
||||
and one = Positive_int.of_int 1
|
||||
and zero = Positive_int.of_int 0
|
||||
in
|
||||
|
||||
(* Indices of the px, py and pz AOs *)
|
||||
let x_indices =
|
||||
find_power Symmetry.Xyz.{x=one ; y=zero ; z=zero} [] (n-1)
|
||||
and y_indices =
|
||||
find_power Symmetry.Xyz.{x=zero ; y=one ; z=zero} [] (n-1)
|
||||
and z_indices =
|
||||
find_power Symmetry.Xyz.{x=zero ; y=zero ; z=one } [] (n-1)
|
||||
in
|
||||
|
||||
(* Compute the relative weight of each MO on the px, py, pz spaces *)
|
||||
let compute_weight mo_i list_aos =
|
||||
let num =
|
||||
List.fold_left ~f:(fun s i -> s +. (MO_coef.to_float @@ mos.Input.Mo_basis.mo_coef.(mo_i).(i)) ** 2.) ~init:0. list_aos
|
||||
and denom =
|
||||
Array.fold ~f:(fun s x -> s +. (MO_coef.to_float x) ** 2.) ~init:0. mos.Input.Mo_basis.mo_coef.(mo_i)
|
||||
in
|
||||
num /. denom
|
||||
in
|
||||
let result =
|
||||
Array.init ~f:(fun mo_i ->
|
||||
(mo_i+1,
|
||||
compute_weight mo_i x_indices,
|
||||
compute_weight mo_i y_indices,
|
||||
compute_weight mo_i z_indices) ) m
|
||||
|> Array.to_list
|
||||
in
|
||||
|
||||
let pi, sigma =
|
||||
let rec aux test_xyz (accu_pi: int list) (accu_sigma: int list) = function
|
||||
| [] -> (List.rev accu_pi, List.rev accu_sigma)
|
||||
| (mo_i,x,y,z)::rest ->
|
||||
if test_xyz (x,y,z) then
|
||||
aux test_xyz (mo_i::accu_pi) accu_sigma rest
|
||||
else
|
||||
aux test_xyz accu_pi (mo_i::accu_sigma) rest
|
||||
in
|
||||
match sym with
|
||||
| "x" | "X" -> aux (fun (x,y,z) -> (x>y && x>z)) [] [] result
|
||||
| "y" | "Y" -> aux (fun (x,y,z) -> (y>x && y>z)) [] [] result
|
||||
| "z" | "Z" -> aux (fun (x,y,z) -> (z>x && z>y)) [] [] result
|
||||
| _ -> ([],[])
|
||||
in
|
||||
|
||||
match sym with
|
||||
| "x" | "X" | "y" | "Y" | "z" | "Z" ->
|
||||
begin
|
||||
Printf.printf "Pi: [";
|
||||
List.iter ~f:(fun mo_i -> Printf.printf "%d," mo_i) pi;
|
||||
Printf.printf "\b]\n\nSigma: [";
|
||||
List.iter ~f:(fun mo_i -> Printf.printf "%d," mo_i) sigma;
|
||||
Printf.printf "\b]\n"
|
||||
end
|
||||
| _ -> List.iter ~f:(fun (mo_i,x,y,z) -> Printf.printf "%d: (%f,%f,%f)\n" mo_i x y z) result
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
let spec =
|
||||
let open Command.Spec in
|
||||
empty
|
||||
+> flag "sym" (optional string) ~doc:"{x,y,z} Axis perpendicular to the plane"
|
||||
+> anon ("ezfio_filename" %: string)
|
||||
|
||||
|
||||
let command =
|
||||
Command.basic
|
||||
~summary: "Quantum Package command"
|
||||
~readme:(fun () ->
|
||||
"Find all the pi molecular orbitals to create a pi space.
|
||||
")
|
||||
spec
|
||||
(fun sym ezfio_filename () -> run ?sym ezfio_filename )
|
||||
|
||||
|
||||
let () =
|
||||
Command.run command
|
||||
|
@ -1,6 +1,12 @@
|
||||
(**
|
||||
* Computes the overlap <Psi_0 | Psi_1> where both Psi_0 and Psi_1 are truncated in the set
|
||||
* of common determinants and normalized
|
||||
*)
|
||||
|
||||
open Input_determinants_by_hand
|
||||
open Qptypes
|
||||
|
||||
|
||||
let () =
|
||||
let ezfio, ezfio' =
|
||||
try
|
||||
@ -42,16 +48,16 @@ let () =
|
||||
let overlap wf wf' =
|
||||
let result, norm, norm' =
|
||||
Hashtbl.fold (fun k c (accu,norm,norm') ->
|
||||
let c' =
|
||||
try Hashtbl.find wf' k
|
||||
with Not_found -> 0.
|
||||
let (c',c) =
|
||||
try (Hashtbl.find wf' k, c)
|
||||
with Not_found -> (0.,0.)
|
||||
in
|
||||
(accu +. c *. c' ,
|
||||
norm +. c *. c ,
|
||||
norm'+. c'*. c' )
|
||||
) wf (0.,0.,0.)
|
||||
in
|
||||
result /. (norm *. norm')
|
||||
result /. (sqrt (norm *. norm'))
|
||||
in
|
||||
|
||||
let wf, wf' =
|
||||
@ -62,5 +68,6 @@ let () =
|
||||
let o =
|
||||
overlap wf wf'
|
||||
in
|
||||
print_float (abs_float o)
|
||||
print_float (abs_float o) ;
|
||||
print_newline ()
|
||||
|
||||
|
@ -1,6 +1,6 @@
|
||||
open Qputils;;
|
||||
open Qptypes;;
|
||||
open Core.Std;;
|
||||
open Core;;
|
||||
|
||||
type input_action =
|
||||
| Basis
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std
|
||||
open Core
|
||||
open Qptypes
|
||||
|
||||
let basis () =
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std
|
||||
open Core
|
||||
open Qputils
|
||||
|
||||
(* Environment variables :
|
||||
@ -132,7 +132,7 @@ let run slave exe ezfio_file =
|
||||
Sys.remove qp_run_address_filename;
|
||||
|
||||
let duration = Time.diff (Time.now()) time_start
|
||||
|> Core.Span.to_string in
|
||||
|> Time.Span.to_string in
|
||||
Printf.printf "Wall time : %s\n\n" duration;
|
||||
if (exit_code <> 0) then
|
||||
exit exit_code
|
||||
|
@ -1,6 +1,6 @@
|
||||
open Qputils
|
||||
open Qptypes
|
||||
open Core.Std
|
||||
open Core
|
||||
|
||||
(*
|
||||
* Command-line arguments
|
||||
@ -210,7 +210,7 @@ let get () =
|
||||
in
|
||||
|
||||
let mo_tot_num =
|
||||
MO_number.to_int data.Input_mo_basis.mo_tot_num
|
||||
MO_number.to_int data.Input.Mo_basis.mo_tot_num
|
||||
in
|
||||
|
||||
let n_int =
|
||||
@ -244,7 +244,7 @@ let get () =
|
||||
| (MO_class.Deleted _) :: rest ->
|
||||
work ~del:(Printf.sprintf "%s,%d" del i) ~inact ~act ~virt ~core (i+1) rest
|
||||
in
|
||||
work 1 (Array.to_list data.Input_mo_basis.mo_class)
|
||||
work 1 (Array.to_list data.Input.Mo_basis.mo_class)
|
||||
|
||||
|
||||
|
||||
|
@ -1,4 +1,10 @@
|
||||
open Core.Std;;
|
||||
let global_replace x =
|
||||
x
|
||||
|> Str.global_replace (Str.regexp "Float.to_string") "string_of_float"
|
||||
|> Str.global_replace (Str.regexp "Float.of_string") "float_of_string"
|
||||
|> Str.global_replace (Str.regexp "Int.to_string") "string_of_int"
|
||||
|> Str.global_replace (Str.regexp "Int.of_string") "int_of_string"
|
||||
|> Str.global_replace (Str.regexp "String.\\(to\\|of\\)_string") ""
|
||||
|
||||
let input_data = "
|
||||
* Positive_float : float
|
||||
@ -118,8 +124,12 @@ let input_data = "
|
||||
|
||||
* MD5 : string
|
||||
assert ((String.length x) = 32);
|
||||
assert (String.fold x ~init:true ~f:(fun accu x ->
|
||||
accu && (x < 'g')));
|
||||
assert (
|
||||
let a =
|
||||
Array.init (String.length x) (fun i -> x.[i])
|
||||
in
|
||||
Array.fold_left (fun accu x -> accu && (x < 'g')) true a
|
||||
);
|
||||
|
||||
* Rst_string : string
|
||||
|
||||
@ -127,7 +137,7 @@ let input_data = "
|
||||
assert (x <> \"\") ;
|
||||
|
||||
"
|
||||
;;
|
||||
|
||||
|
||||
let input_ezfio = "
|
||||
* MO_number : int
|
||||
@ -156,25 +166,25 @@ let input_ezfio = "
|
||||
More than 10 billion of determinants
|
||||
|
||||
"
|
||||
;;
|
||||
|
||||
|
||||
let untouched = "
|
||||
module MO_guess : sig
|
||||
type t with sexp
|
||||
type t [@@deriving sexp]
|
||||
val to_string : t -> string
|
||||
val of_string : string -> t
|
||||
end = struct
|
||||
type t =
|
||||
| Huckel
|
||||
| HCore
|
||||
with sexp
|
||||
[@@deriving sexp]
|
||||
|
||||
let to_string = function
|
||||
| Huckel -> \"Huckel\"
|
||||
| HCore -> \"HCore\"
|
||||
|
||||
let of_string s =
|
||||
match (String.lowercase s) with
|
||||
match (String.lowercase_ascii s) with
|
||||
| \"huckel\" -> Huckel
|
||||
| \"hcore\" -> HCore
|
||||
| _ -> raise (Invalid_argument (\"Wrong Guess type : \"^s))
|
||||
@ -182,7 +192,7 @@ end = struct
|
||||
end
|
||||
|
||||
module Disk_access : sig
|
||||
type t with sexp
|
||||
type t [@@deriving sexp]
|
||||
val to_string : t -> string
|
||||
val of_string : string -> t
|
||||
end = struct
|
||||
@ -190,14 +200,14 @@ end = struct
|
||||
| Read
|
||||
| Write
|
||||
| None
|
||||
with sexp
|
||||
[@@deriving sexp]
|
||||
|
||||
let to_string = function
|
||||
| Read -> \"Read\"
|
||||
| Write -> \"Write\"
|
||||
| None -> \"None\"
|
||||
let of_string s =
|
||||
match (String.lowercase s) with
|
||||
match (String.lowercase_ascii s) with
|
||||
| \"read\" -> Read
|
||||
| \"write\" -> Write
|
||||
| \"none\" -> None
|
||||
@ -206,62 +216,63 @@ end = struct
|
||||
end
|
||||
"
|
||||
|
||||
;;
|
||||
|
||||
|
||||
let template = format_of_string "
|
||||
module %s : sig
|
||||
type t with sexp
|
||||
type t [@@deriving sexp]
|
||||
val to_%s : t -> %s
|
||||
val of_%s : %s %s -> t
|
||||
val to_string : t -> string
|
||||
end = struct
|
||||
type t = %s with sexp
|
||||
type t = %s [@@deriving sexp]
|
||||
let to_%s x = x
|
||||
let of_%s %s x = ( %s x )
|
||||
let to_string x = %s.to_string x
|
||||
end
|
||||
|
||||
"
|
||||
;;
|
||||
|
||||
|
||||
let parse_input input=
|
||||
print_string "open Core.Std;;\nlet warning = print_string;;\n" ;
|
||||
print_string "open Sexplib.Std\nlet warning = print_string\n" ;
|
||||
let rec parse result = function
|
||||
| [] -> result
|
||||
| ( "" , "" )::tail -> parse result tail
|
||||
| ( t , text )::tail ->
|
||||
let name,typ,params,params_val =
|
||||
match String.split ~on:':' t with
|
||||
match String_ext.split ~on:':' t with
|
||||
| [name;typ] -> (name,typ,"","")
|
||||
| name::typ::params::params_val -> (name,typ,params,
|
||||
(String.concat params_val ~sep:":") )
|
||||
(String.concat ":" params_val) )
|
||||
| _ -> assert false
|
||||
in
|
||||
let typ = String.strip typ
|
||||
and name = String.strip name in
|
||||
let typ = String_ext.strip typ
|
||||
and name = String_ext.strip name in
|
||||
let typ_cap = String.capitalize typ in
|
||||
let newstring = Printf.sprintf template name typ typ typ params_val typ typ
|
||||
typ typ params ( String.strip text ) typ_cap
|
||||
typ typ params ( String_ext.strip text ) typ_cap
|
||||
in
|
||||
List.rev (parse (newstring::result) tail )
|
||||
in
|
||||
String.split ~on:'*' input
|
||||
|> List.map ~f:(String.lsplit2_exn ~on:'\n')
|
||||
String_ext.split ~on:'*' input
|
||||
|> List.map (String_ext.lsplit2_exn ~on:'\n')
|
||||
|> parse []
|
||||
|> String.concat
|
||||
|> String.concat ""
|
||||
|> global_replace
|
||||
|> print_string
|
||||
;;
|
||||
|
||||
|
||||
|
||||
let ezfio_template = format_of_string "
|
||||
module %s : sig
|
||||
type t with sexp
|
||||
type t [@@deriving sexp]
|
||||
val to_%s : t -> %s
|
||||
val get_max : unit -> %s
|
||||
val of_%s : ?min:%s -> ?max:%s -> %s -> t
|
||||
val to_string : t -> string
|
||||
end = struct
|
||||
type t = %s with sexp
|
||||
type t = %s [@@deriving sexp]
|
||||
let to_string x = %s.to_string x
|
||||
let get_max () =
|
||||
if (Ezfio.has_%s ()) then
|
||||
@ -287,24 +298,24 @@ end = struct
|
||||
end
|
||||
end
|
||||
"
|
||||
;;
|
||||
|
||||
|
||||
let parse_input_ezfio input=
|
||||
let parse s =
|
||||
match (
|
||||
String.split s ~on:'\n'
|
||||
|> List.filter ~f:(fun x -> (String.strip x) <> "")
|
||||
String_ext.split s ~on:'\n'
|
||||
|> List.filter (fun x -> (String_ext.strip x) <> "")
|
||||
) with
|
||||
| [] -> ""
|
||||
| a :: b :: c :: d :: [] ->
|
||||
begin
|
||||
let (name,typ) = String.lsplit2_exn ~on:':' a
|
||||
let (name,typ) = String_ext.lsplit2_exn ~on:':' a
|
||||
and ezfio_func = b
|
||||
and (min, max) = String.lsplit2_exn ~on:':' c
|
||||
and (min, max) = String_ext.lsplit2_exn ~on:':' c
|
||||
and msg = d
|
||||
in
|
||||
let (name, typ, ezfio_func, min, max, msg) =
|
||||
match (List.map [ name ; typ ; ezfio_func ; min ; max ; msg ] ~f:String.strip) with
|
||||
match List.map String_ext.strip [ name ; typ ; ezfio_func ; min ; max ; msg ] with
|
||||
| [ name ; typ ; ezfio_func ; min ; max ; msg ] -> (name, typ, ezfio_func, min, max, msg)
|
||||
| _ -> assert false
|
||||
in
|
||||
@ -314,16 +325,17 @@ let parse_input_ezfio input=
|
||||
end
|
||||
| _ -> failwith "Error in input_ezfio"
|
||||
in
|
||||
String.split ~on:'*' input
|
||||
|> List.map ~f:parse
|
||||
|> String.concat
|
||||
String_ext.split ~on:'*' input
|
||||
|> List.map parse
|
||||
|> String.concat ""
|
||||
|> global_replace
|
||||
|> print_string
|
||||
;;
|
||||
|
||||
|
||||
let () =
|
||||
parse_input input_data ;
|
||||
parse_input_ezfio input_ezfio;
|
||||
print_endline untouched;
|
||||
print_endline untouched
|
||||
|
||||
|
||||
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std;;
|
||||
open Core;;
|
||||
open Qputils;;
|
||||
open Qptypes;;
|
||||
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std
|
||||
open Core
|
||||
open Qptypes
|
||||
|
||||
let test_prim () =
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std
|
||||
open Core
|
||||
|
||||
let () =
|
||||
Message.of_string "new_job ao_integrals tcp://127.0.0.1 inproc://ao_ints:12345"
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std ;;
|
||||
open Core ;;
|
||||
open Qptypes ;;
|
||||
|
||||
let test_molecule () =
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std
|
||||
open Core
|
||||
open Qputils
|
||||
open Qptypes
|
||||
|
||||
|
@ -1,4 +1,4 @@
|
||||
open Core.Std
|
||||
open Core
|
||||
|
||||
let () =
|
||||
|
||||
|
@ -1,15 +1,13 @@
|
||||
open Core.Std
|
||||
open Qputils
|
||||
open Qptypes
|
||||
open Symmetry
|
||||
|
||||
let () =
|
||||
"SPDFGHIJKL"
|
||||
|> String.to_list_rev
|
||||
|> List.rev
|
||||
|> List.map ~f:of_char
|
||||
|> List.map ~f:Xyz.of_symmetry
|
||||
|> List.iter ~f:(fun x -> List.iter x ~f:(fun y -> Xyz.to_string y |> print_endline) ;
|
||||
|> String_ext.to_list
|
||||
|> List.map of_char
|
||||
|> List.map Xyz.of_symmetry
|
||||
|> List.iter (fun x -> List.iter (fun y -> Xyz.to_string y |> print_endline) x ;
|
||||
print_newline ();)
|
||||
|
||||
|
||||
|
@ -1,5 +1,3 @@
|
||||
open Core
|
||||
|
||||
let () =
|
||||
TaskServer.run 12345
|
||||
|
||||
|
@ -1,28 +1,6 @@
|
||||
use bitmasks
|
||||
|
||||
|
||||
double precision function integral8(i,j,k,l)
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: i,j,k,l
|
||||
double precision, external :: get_mo_bielec_integral
|
||||
integer :: ii
|
||||
ii = l-mo_integrals_cache_min
|
||||
ii = ior(ii, k-mo_integrals_cache_min)
|
||||
ii = ior(ii, j-mo_integrals_cache_min)
|
||||
ii = ior(ii, i-mo_integrals_cache_min)
|
||||
if (iand(ii, -64) /= 0) then
|
||||
integral8 = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
else
|
||||
ii = l-mo_integrals_cache_min
|
||||
ii = ior( ishft(ii,6), k-mo_integrals_cache_min)
|
||||
ii = ior( ishft(ii,6), j-mo_integrals_cache_min)
|
||||
ii = ior( ishft(ii,6), i-mo_integrals_cache_min)
|
||||
integral8 = mo_integrals_cache(ii)
|
||||
endif
|
||||
end function
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(1), psi_phasemask, (N_int*bit_kind_size, 2, N_det)]
|
||||
use bitmasks
|
||||
implicit none
|
||||
@ -287,7 +265,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
|
||||
integer :: i, j, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti
|
||||
double precision :: hij
|
||||
double precision, external :: get_phase_bi, integral8
|
||||
double precision, external :: get_phase_bi, mo_bielec_integral
|
||||
|
||||
integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
|
||||
integer, parameter :: turn2(2) = (/2,1/)
|
||||
@ -300,7 +278,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
if(bannedOrb(puti)) cycle
|
||||
p1 = p(turn3_2(1,i), sp)
|
||||
p2 = p(turn3_2(2,i), sp)
|
||||
hij = integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2)
|
||||
hij = mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2, p1, h1, h2)
|
||||
hij *= get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2)
|
||||
vect(:, puti) += hij * coefs
|
||||
end do
|
||||
@ -313,7 +291,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
puti = p(j, sp)
|
||||
if(bannedOrb(puti)) cycle
|
||||
pmob = p(turn2(j), sp)
|
||||
hij = integral8(pfix, pmob, hfix, hmob)
|
||||
hij = mo_bielec_integral(pfix, pmob, hfix, hmob)
|
||||
hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix)
|
||||
vect(:, puti) += hij * coefs
|
||||
end do
|
||||
@ -325,7 +303,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
p2 = p(2,sfix)
|
||||
h1 = h(1,sfix)
|
||||
h2 = h(2,sfix)
|
||||
hij = (integral8(p1,p2,h1,h2) - integral8(p2,p1,h1,h2))
|
||||
hij = (mo_bielec_integral(p1,p2,h1,h2) - mo_bielec_integral(p2,p1,h1,h2))
|
||||
hij *= get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2)
|
||||
vect(:, puti) += hij * coefs
|
||||
end if
|
||||
@ -348,7 +326,7 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
logical :: ok, lbanned(mo_tot_num)
|
||||
integer(bit_kind) :: det(N_int, 2)
|
||||
double precision :: hij
|
||||
double precision, external :: get_phase_bi, integral8
|
||||
double precision, external :: get_phase_bi, mo_bielec_integral
|
||||
|
||||
lbanned = bannedOrb
|
||||
sh = 1
|
||||
@ -366,13 +344,13 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
|
||||
do i=1,hole-1
|
||||
if(lbanned(i)) cycle
|
||||
hij = (integral8(p1, p2, i, hole) - integral8(p2, p1, i, hole))
|
||||
hij = (mo_bielec_integral(p1, p2, i, hole) - mo_bielec_integral(p2, p1, i, hole))
|
||||
hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2)
|
||||
vect(:,i) += hij * coefs
|
||||
end do
|
||||
do i=hole+1,mo_tot_num
|
||||
if(lbanned(i)) cycle
|
||||
hij = (integral8(p1, p2, hole, i) - integral8(p2, p1, hole, i))
|
||||
hij = (mo_bielec_integral(p1, p2, hole, i) - mo_bielec_integral(p2, p1, hole, i))
|
||||
hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2)
|
||||
vect(:,i) += hij * coefs
|
||||
end do
|
||||
@ -384,7 +362,7 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
p2 = p(1, sh)
|
||||
do i=1,mo_tot_num
|
||||
if(lbanned(i)) cycle
|
||||
hij = integral8(p1, p2, i, hole)
|
||||
hij = mo_bielec_integral(p1, p2, i, hole)
|
||||
hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2)
|
||||
vect(:,i) += hij * coefs
|
||||
end do
|
||||
@ -787,7 +765,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
|
||||
double precision, external :: get_phase_bi, integral8
|
||||
double precision, external :: get_phase_bi, mo_bielec_integral
|
||||
|
||||
integer :: i, j, tip, ma, mi, puti, putj
|
||||
integer :: h1, h2, p1, p2, i1, i2
|
||||
@ -822,7 +800,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
h1 = h(1, ma)
|
||||
h2 = h(2, ma)
|
||||
|
||||
hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
|
||||
hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
|
||||
if(ma == 1) then
|
||||
mat(:, putj, puti) += coefs * hij
|
||||
else
|
||||
@ -841,7 +819,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
h1 = h(1,1)
|
||||
h2 = h(1,2)
|
||||
|
||||
hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
|
||||
hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
|
||||
mat(:, puti, putj) += coefs * hij
|
||||
end do
|
||||
end do
|
||||
@ -861,7 +839,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
i2 = turn2d(2, i, j)
|
||||
p1 = p(i1, ma)
|
||||
p2 = p(i2, ma)
|
||||
hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
|
||||
hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
|
||||
mat(:, puti, putj) += coefs * hij
|
||||
end do
|
||||
end do
|
||||
@ -875,7 +853,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
if(banned(puti,putj,1)) cycle
|
||||
p2 = p(i, ma)
|
||||
|
||||
hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2)
|
||||
hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2)
|
||||
mat(:, min(puti, putj), max(puti, putj)) += coefs * hij
|
||||
end do
|
||||
else ! tip == 4
|
||||
@ -886,7 +864,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
p2 = p(2, mi)
|
||||
h1 = h(1, mi)
|
||||
h2 = h(2, mi)
|
||||
hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2)
|
||||
hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2)
|
||||
mat(:, puti, putj) += coefs * hij
|
||||
end if
|
||||
end if
|
||||
@ -905,7 +883,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
double precision, intent(in) :: coefs(N_states)
|
||||
double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
|
||||
double precision :: hij, tmp_row(N_states, mo_tot_num), tmp_row2(N_states, mo_tot_num)
|
||||
double precision, external :: get_phase_bi, integral8
|
||||
double precision, external :: get_phase_bi, mo_bielec_integral
|
||||
|
||||
logical :: lbanned(mo_tot_num, 2), ok
|
||||
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, hfix, pfix, h1, h2, p1, p2, ib
|
||||
@ -944,12 +922,12 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
tmp_row = 0d0
|
||||
do putj=1, hfix-1
|
||||
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
|
||||
hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
|
||||
hij = (mo_bielec_integral(p1, p2, putj, hfix)-mo_bielec_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
|
||||
tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
|
||||
end do
|
||||
do putj=hfix+1, mo_tot_num
|
||||
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
|
||||
hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
|
||||
hij = (mo_bielec_integral(p1, p2, hfix, putj)-mo_bielec_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
|
||||
tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
|
||||
end do
|
||||
|
||||
@ -969,13 +947,13 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
!p1 fixed
|
||||
putj = p1
|
||||
if(.not. banned(putj,puti,bant)) then
|
||||
hij = integral8(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix)
|
||||
hij = mo_bielec_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix)
|
||||
tmp_row(:,puti) += hij * coefs
|
||||
end if
|
||||
|
||||
putj = p2
|
||||
if(.not. banned(putj,puti,bant)) then
|
||||
hij = integral8(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix)
|
||||
hij = mo_bielec_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix)
|
||||
tmp_row2(:,puti) += hij * coefs
|
||||
end if
|
||||
end do
|
||||
@ -997,12 +975,12 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
tmp_row = 0d0
|
||||
do putj=1,hfix-1
|
||||
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
|
||||
hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
|
||||
hij = (mo_bielec_integral(p1, p2, putj, hfix)-mo_bielec_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
|
||||
tmp_row(:,putj) += hij * coefs
|
||||
end do
|
||||
do putj=hfix+1,mo_tot_num
|
||||
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
|
||||
hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
|
||||
hij = (mo_bielec_integral(p1, p2, hfix, putj)-mo_bielec_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
|
||||
tmp_row(:,putj) += hij * coefs
|
||||
end do
|
||||
|
||||
@ -1020,13 +998,13 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
if(lbanned(puti,ma)) cycle
|
||||
putj = p2
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
hij = integral8(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1)
|
||||
hij = mo_bielec_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1)
|
||||
tmp_row(:,puti) += hij * coefs
|
||||
end if
|
||||
|
||||
putj = p1
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
hij = integral8(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2)
|
||||
hij = mo_bielec_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2)
|
||||
tmp_row2(:,puti) += hij * coefs
|
||||
end if
|
||||
end do
|
||||
@ -1077,7 +1055,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
|
||||
integer :: i, j, s, h1, h2, p1, p2, puti, putj
|
||||
double precision :: hij, phase
|
||||
double precision, external :: get_phase_bi, integral8
|
||||
double precision, external :: get_phase_bi, mo_bielec_integral
|
||||
logical :: ok
|
||||
|
||||
integer :: bant
|
||||
@ -1096,7 +1074,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
|
||||
call i_h_j(gen, det, N_int, hij)
|
||||
else
|
||||
hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
|
||||
hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
|
||||
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
|
||||
end if
|
||||
mat(:, p1, p2) += coefs(:) * hij
|
||||
@ -1114,7 +1092,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
|
||||
call i_h_j(gen, det, N_int, hij)
|
||||
else
|
||||
hij = (integral8(p1, p2, puti, putj) - integral8(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2)
|
||||
hij = (mo_bielec_integral(p1, p2, puti, putj) - mo_bielec_integral(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2)
|
||||
end if
|
||||
mat(:, puti, putj) += coefs(:) * hij
|
||||
end do
|
||||
|
@ -29,7 +29,7 @@ subroutine diag_inactive_virt_and_update_mos
|
||||
|
||||
|
||||
label = "Canonical"
|
||||
call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label,1)
|
||||
call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label,1,.false.)
|
||||
soft_touch mo_coef
|
||||
|
||||
|
||||
@ -76,7 +76,7 @@ subroutine diag_inactive_virt_new_and_update_mos
|
||||
|
||||
|
||||
label = "Canonical"
|
||||
call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label,1)
|
||||
call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label,1,.false.)
|
||||
soft_touch mo_coef
|
||||
|
||||
|
||||
|
@ -655,7 +655,7 @@ subroutine new_approach
|
||||
integer :: sign
|
||||
sign = -1
|
||||
|
||||
call mo_as_eigvectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),size(one_body_dm_mo,2),label,sign)
|
||||
call mo_as_eigvectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),size(one_body_dm_mo,2),label,sign,.true.)
|
||||
soft_touch mo_coef
|
||||
call save_mos
|
||||
|
||||
|
@ -449,7 +449,7 @@ subroutine save_osoci_natural_mos
|
||||
|
||||
label = "Natural"
|
||||
|
||||
call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label,1)
|
||||
call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label,1,.true.)
|
||||
!if(disk_access_ao_integrals == "None" .or. disk_access_ao_integrals == "Write" )then
|
||||
! disk_access_ao_integrals = "Read"
|
||||
! touch disk_access_ao_integrals
|
||||
@ -584,7 +584,7 @@ subroutine set_osoci_natural_mos
|
||||
enddo
|
||||
|
||||
label = "Natural"
|
||||
call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label,1)
|
||||
call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label,1,.true.)
|
||||
soft_touch mo_coef
|
||||
deallocate(tmp,occ)
|
||||
|
||||
|
@ -9,29 +9,6 @@ BEGIN_PROVIDER [ integer, fragment_count ]
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
double precision function integral8(i,j,k,l)
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: i,j,k,l
|
||||
double precision, external :: get_mo_bielec_integral
|
||||
integer :: ii
|
||||
ii = l-mo_integrals_cache_min
|
||||
ii = ior(ii, k-mo_integrals_cache_min)
|
||||
ii = ior(ii, j-mo_integrals_cache_min)
|
||||
ii = ior(ii, i-mo_integrals_cache_min)
|
||||
if (iand(ii, -64) /= 0) then
|
||||
integral8 = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
else
|
||||
ii = l-mo_integrals_cache_min
|
||||
ii = ior( ishft(ii,6), k-mo_integrals_cache_min)
|
||||
ii = ior( ishft(ii,6), j-mo_integrals_cache_min)
|
||||
ii = ior( ishft(ii,6), i-mo_integrals_cache_min)
|
||||
integral8 = mo_integrals_cache(ii)
|
||||
endif
|
||||
end function
|
||||
|
||||
|
||||
|
||||
subroutine assert(cond, msg)
|
||||
character(*), intent(in) :: msg
|
||||
logical, intent(in) :: cond
|
||||
@ -135,7 +112,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
|
||||
integer :: i, j, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti
|
||||
double precision :: hij
|
||||
double precision, external :: get_phase_bi, integral8
|
||||
double precision, external :: get_phase_bi, mo_bielec_integral
|
||||
|
||||
integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
|
||||
integer, parameter :: turn2(2) = (/2,1/)
|
||||
@ -148,7 +125,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
if(bannedOrb(puti)) cycle
|
||||
p1 = p(turn3_2(1,i), sp)
|
||||
p2 = p(turn3_2(2,i), sp)
|
||||
hij = integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2)
|
||||
hij = mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2, p1, h1, h2)
|
||||
hij *= get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2)
|
||||
vect(:, puti) += hij * coefs
|
||||
end do
|
||||
@ -161,7 +138,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
puti = p(j, sp)
|
||||
if(bannedOrb(puti)) cycle
|
||||
pmob = p(turn2(j), sp)
|
||||
hij = integral8(pfix, pmob, hfix, hmob)
|
||||
hij = mo_bielec_integral(pfix, pmob, hfix, hmob)
|
||||
hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix)
|
||||
vect(:, puti) += hij * coefs
|
||||
end do
|
||||
@ -173,7 +150,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
p2 = p(2,sfix)
|
||||
h1 = h(1,sfix)
|
||||
h2 = h(2,sfix)
|
||||
hij = (integral8(p1,p2,h1,h2) - integral8(p2,p1,h1,h2))
|
||||
hij = (mo_bielec_integral(p1,p2,h1,h2) - mo_bielec_integral(p2,p1,h1,h2))
|
||||
hij *= get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2)
|
||||
vect(:, puti) += hij * coefs
|
||||
end if
|
||||
@ -198,7 +175,7 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
logical, allocatable :: lbanned(:)
|
||||
integer(bit_kind) :: det(N_int, 2)
|
||||
double precision :: hij
|
||||
double precision, external :: get_phase_bi, integral8
|
||||
double precision, external :: get_phase_bi, mo_bielec_integral
|
||||
|
||||
allocate (lbanned(mo_tot_num))
|
||||
lbanned = bannedOrb
|
||||
@ -217,13 +194,13 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
|
||||
do i=1,hole-1
|
||||
if(lbanned(i)) cycle
|
||||
hij = (integral8(p1, p2, i, hole) - integral8(p2, p1, i, hole))
|
||||
hij = (mo_bielec_integral(p1, p2, i, hole) - mo_bielec_integral(p2, p1, i, hole))
|
||||
hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2)
|
||||
vect(1:N_states,i) += hij * coefs(1:N_states)
|
||||
end do
|
||||
do i=hole+1,mo_tot_num
|
||||
if(lbanned(i)) cycle
|
||||
hij = (integral8(p1, p2, hole, i) - integral8(p2, p1, hole, i))
|
||||
hij = (mo_bielec_integral(p1, p2, hole, i) - mo_bielec_integral(p2, p1, hole, i))
|
||||
hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2)
|
||||
vect(1:N_states,i) += hij * coefs(1:N_states)
|
||||
end do
|
||||
@ -235,7 +212,7 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
p2 = p(1, sh)
|
||||
do i=1,mo_tot_num
|
||||
if(lbanned(i)) cycle
|
||||
hij = integral8(p1, p2, i, hole)
|
||||
hij = mo_bielec_integral(p1, p2, i, hole)
|
||||
hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2)
|
||||
vect(1:N_states,i) += hij * coefs(1:N_states)
|
||||
end do
|
||||
@ -442,37 +419,82 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
||||
fullinteresting(0) = 0
|
||||
|
||||
do ii=1,preinteresting(0)
|
||||
i = preinteresting(ii)
|
||||
mobMask(1,1) = iand(negMask(1,1), preinteresting_det(1,1,ii))
|
||||
mobMask(1,2) = iand(negMask(1,2), preinteresting_det(1,2,ii))
|
||||
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
|
||||
do j=2,N_int
|
||||
mobMask(j,1) = iand(negMask(j,1), preinteresting_det(j,1,ii))
|
||||
mobMask(j,2) = iand(negMask(j,2), preinteresting_det(j,2,ii))
|
||||
nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
|
||||
end do
|
||||
select case (N_int)
|
||||
case (1)
|
||||
mobMask(1,1) = iand(negMask(1,1), preinteresting_det(1,1,ii))
|
||||
mobMask(1,2) = iand(negMask(1,2), preinteresting_det(1,2,ii))
|
||||
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
|
||||
case (2)
|
||||
mobMask(1:2,1) = iand(negMask(1:2,1), preinteresting_det(1:2,1,ii))
|
||||
mobMask(1:2,2) = iand(negMask(1:2,2), preinteresting_det(1:2,2,ii))
|
||||
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + &
|
||||
popcnt(mobMask(2, 1)) + popcnt(mobMask(2, 2))
|
||||
case (3)
|
||||
mobMask(1:3,1) = iand(negMask(1:3,1), preinteresting_det(1:3,1,ii))
|
||||
mobMask(1:3,2) = iand(negMask(1:3,2), preinteresting_det(1:3,2,ii))
|
||||
nt = 0
|
||||
do j=3,1,-1
|
||||
if (mobMask(j,1) /= 0_bit_kind) then
|
||||
nt = nt+ popcnt(mobMask(j, 1))
|
||||
if (nt > 4) exit
|
||||
endif
|
||||
if (mobMask(j,2) /= 0_bit_kind) then
|
||||
nt = nt+ popcnt(mobMask(j, 2))
|
||||
if (nt > 4) exit
|
||||
endif
|
||||
end do
|
||||
case (4)
|
||||
mobMask(1:4,1) = iand(negMask(1:4,1), preinteresting_det(1:4,1,ii))
|
||||
mobMask(1:4,2) = iand(negMask(1:4,2), preinteresting_det(1:4,2,ii))
|
||||
nt = 0
|
||||
do j=4,1,-1
|
||||
if (mobMask(j,1) /= 0_bit_kind) then
|
||||
nt = nt+ popcnt(mobMask(j, 1))
|
||||
if (nt > 4) exit
|
||||
endif
|
||||
if (mobMask(j,2) /= 0_bit_kind) then
|
||||
nt = nt+ popcnt(mobMask(j, 2))
|
||||
if (nt > 4) exit
|
||||
endif
|
||||
end do
|
||||
case default
|
||||
mobMask(1:N_int,1) = iand(negMask(1:N_int,1), preinteresting_det(1:N_int,1,ii))
|
||||
mobMask(1:N_int,2) = iand(negMask(1:N_int,2), preinteresting_det(1:N_int,2,ii))
|
||||
nt = 0
|
||||
do j=N_int,1,-1
|
||||
if (mobMask(j,1) /= 0_bit_kind) then
|
||||
nt = nt+ popcnt(mobMask(j, 1))
|
||||
if (nt > 4) exit
|
||||
endif
|
||||
if (mobMask(j,2) /= 0_bit_kind) then
|
||||
nt = nt+ popcnt(mobMask(j, 2))
|
||||
if (nt > 4) exit
|
||||
endif
|
||||
end do
|
||||
end select
|
||||
|
||||
if(nt <= 4) then
|
||||
interesting(0) += 1
|
||||
interesting(interesting(0)) = i
|
||||
if(nt <= 4) then
|
||||
i = preinteresting(ii)
|
||||
interesting(0) += 1
|
||||
interesting(interesting(0)) = i
|
||||
minilist(1,1,interesting(0)) = preinteresting_det(1,1,ii)
|
||||
minilist(1,2,interesting(0)) = preinteresting_det(1,2,ii)
|
||||
do j=2,N_int
|
||||
do j=2,N_int
|
||||
minilist(j,1,interesting(0)) = preinteresting_det(j,1,ii)
|
||||
minilist(j,2,interesting(0)) = preinteresting_det(j,2,ii)
|
||||
enddo
|
||||
if(nt <= 2) then
|
||||
fullinteresting(0) += 1
|
||||
fullinteresting(fullinteresting(0)) = i
|
||||
enddo
|
||||
if(nt <= 2) then
|
||||
fullinteresting(0) += 1
|
||||
fullinteresting(fullinteresting(0)) = i
|
||||
fullminilist(1,1,fullinteresting(0)) = preinteresting_det(1,1,ii)
|
||||
fullminilist(1,2,fullinteresting(0)) = preinteresting_det(1,2,ii)
|
||||
do j=2,N_int
|
||||
do j=2,N_int
|
||||
fullminilist(j,1,fullinteresting(0)) = preinteresting_det(j,1,ii)
|
||||
fullminilist(j,2,fullinteresting(0)) = preinteresting_det(j,2,ii)
|
||||
enddo
|
||||
end if
|
||||
end if
|
||||
|
||||
enddo
|
||||
end if
|
||||
end if
|
||||
|
||||
end do
|
||||
|
||||
do ii=1,prefullinteresting(0)
|
||||
@ -481,12 +503,14 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
||||
mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i))
|
||||
mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i))
|
||||
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
|
||||
do j=2,N_int
|
||||
if (nt > 2) cycle
|
||||
do j=N_int,2,-1
|
||||
mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i))
|
||||
mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
|
||||
nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
|
||||
if (nt > 2) exit
|
||||
end do
|
||||
|
||||
|
||||
if(nt <= 2) then
|
||||
fullinteresting(0) += 1
|
||||
fullinteresting(fullinteresting(0)) = i
|
||||
@ -722,7 +746,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
|
||||
double precision, external :: get_phase_bi, integral8
|
||||
double precision, external :: get_phase_bi, mo_bielec_integral
|
||||
|
||||
integer :: i, j, tip, ma, mi, puti, putj
|
||||
integer :: h1, h2, p1, p2, i1, i2
|
||||
@ -757,7 +781,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
h1 = h(1, ma)
|
||||
h2 = h(2, ma)
|
||||
|
||||
hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
|
||||
hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
|
||||
if(ma == 1) then
|
||||
mat(:, putj, puti) += coefs * hij
|
||||
else
|
||||
@ -776,7 +800,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
if(banned(puti,putj,bant)) cycle
|
||||
p1 = p(turn2(i), 1)
|
||||
|
||||
hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
|
||||
hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
|
||||
mat(:, puti, putj) += coefs * hij
|
||||
end do
|
||||
end do
|
||||
@ -796,7 +820,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
i2 = turn2d(2, i, j)
|
||||
p1 = p(i1, ma)
|
||||
p2 = p(i2, ma)
|
||||
hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
|
||||
hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
|
||||
mat(:, puti, putj) += coefs * hij
|
||||
end do
|
||||
end do
|
||||
@ -810,7 +834,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
if(banned(puti,putj,1)) cycle
|
||||
p2 = p(i, ma)
|
||||
|
||||
hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2)
|
||||
hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2)
|
||||
mat(:, min(puti, putj), max(puti, putj)) += coefs * hij
|
||||
end do
|
||||
else ! tip == 4
|
||||
@ -821,7 +845,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
p2 = p(2, mi)
|
||||
h1 = h(1, mi)
|
||||
h2 = h(2, mi)
|
||||
hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2)
|
||||
hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2)
|
||||
mat(:, puti, putj) += coefs * hij
|
||||
end if
|
||||
end if
|
||||
@ -841,7 +865,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
double precision :: hij, tmp_row(N_states, mo_tot_num), tmp_row2(N_states, mo_tot_num)
|
||||
double precision, external :: get_phase_bi, integral8
|
||||
double precision, external :: get_phase_bi, mo_bielec_integral
|
||||
logical :: ok
|
||||
|
||||
logical, allocatable :: lbanned(:,:)
|
||||
@ -881,12 +905,12 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
tmp_row = 0d0
|
||||
do putj=1, hfix-1
|
||||
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
|
||||
hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
|
||||
hij = (mo_bielec_integral(p1, p2, putj, hfix)-mo_bielec_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
|
||||
tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
|
||||
end do
|
||||
do putj=hfix+1, mo_tot_num
|
||||
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
|
||||
hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
|
||||
hij = (mo_bielec_integral(p1, p2, hfix, putj)-mo_bielec_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
|
||||
tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
|
||||
end do
|
||||
|
||||
@ -906,13 +930,13 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
!p1 fixed
|
||||
putj = p1
|
||||
if(.not. banned(putj,puti,bant)) then
|
||||
hij = integral8(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix)
|
||||
hij = mo_bielec_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix)
|
||||
tmp_row(:,puti) += hij * coefs
|
||||
end if
|
||||
|
||||
putj = p2
|
||||
if(.not. banned(putj,puti,bant)) then
|
||||
hij = integral8(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix)
|
||||
hij = mo_bielec_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix)
|
||||
tmp_row2(:,puti) += hij * coefs
|
||||
end if
|
||||
end do
|
||||
@ -934,12 +958,12 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
tmp_row = 0d0
|
||||
do putj=1,hfix-1
|
||||
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
|
||||
hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
|
||||
hij = (mo_bielec_integral(p1, p2, putj, hfix)-mo_bielec_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
|
||||
tmp_row(:,putj) += hij * coefs
|
||||
end do
|
||||
do putj=hfix+1,mo_tot_num
|
||||
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
|
||||
hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
|
||||
hij = (mo_bielec_integral(p1, p2, hfix, putj)-mo_bielec_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
|
||||
tmp_row(:,putj) += hij * coefs
|
||||
end do
|
||||
|
||||
@ -957,13 +981,13 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
if(lbanned(puti,ma)) cycle
|
||||
putj = p2
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
hij = integral8(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1)
|
||||
hij = mo_bielec_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1)
|
||||
tmp_row(:,puti) += hij * coefs
|
||||
end if
|
||||
|
||||
putj = p1
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
hij = integral8(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2)
|
||||
hij = mo_bielec_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2)
|
||||
tmp_row2(:,puti) += hij * coefs
|
||||
end if
|
||||
end do
|
||||
@ -1015,7 +1039,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
|
||||
integer :: i, j, s, h1, h2, p1, p2, puti, putj
|
||||
double precision :: hij, phase
|
||||
double precision, external :: get_phase_bi, integral8
|
||||
double precision, external :: get_phase_bi, mo_bielec_integral
|
||||
logical :: ok
|
||||
|
||||
integer :: bant
|
||||
@ -1035,7 +1059,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
call i_h_j(gen, det, N_int, hij)
|
||||
else
|
||||
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
|
||||
hij = integral8(p1, p2, h1, h2) * phase
|
||||
hij = mo_bielec_integral(p1, p2, h1, h2) * phase
|
||||
end if
|
||||
mat(:, p1, p2) += coefs(:) * hij
|
||||
end do
|
||||
@ -1052,7 +1076,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
|
||||
call i_h_j(gen, det, N_int, hij)
|
||||
else
|
||||
hij = (integral8(p1, p2, puti, putj) - integral8(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2)
|
||||
hij = (mo_bielec_integral(p1, p2, puti, putj) - mo_bielec_integral(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2)
|
||||
end if
|
||||
mat(:, puti, putj) += coefs(:) * hij
|
||||
end do
|
||||
|
@ -94,7 +94,7 @@ END_PROVIDER
|
||||
|
||||
do i=1,AO_num
|
||||
do j=1,AO_num
|
||||
Xt(i,j) = X_Matrix_AO(j,i)
|
||||
Xt(i,j) = S_half_inv(j,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
@ -103,7 +103,7 @@ END_PROVIDER
|
||||
call dgemm('N','N',AO_num,AO_num,AO_num, &
|
||||
1.d0, &
|
||||
Fock_matrix_AO,size(Fock_matrix_AO,1), &
|
||||
X_Matrix_AO,size(X_Matrix_AO,1), &
|
||||
S_half_inv,size(S_half_inv,1), &
|
||||
0.d0, &
|
||||
eigenvectors_Fock_matrix_AO,size(eigenvectors_Fock_matrix_AO,1))
|
||||
|
||||
@ -130,67 +130,10 @@ END_PROVIDER
|
||||
|
||||
call dgemm('N','N',AO_num,AO_num,AO_num, &
|
||||
1.d0, &
|
||||
X_matrix_AO,size(X_matrix_AO,1), &
|
||||
S_half_inv,size(S_half_inv,1), &
|
||||
scratch,size(scratch,1), &
|
||||
0.d0, &
|
||||
eigenvectors_Fock_matrix_AO,size(eigenvectors_Fock_matrix_AO,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, X_matrix_AO, (AO_num,AO_num) ]
|
||||
|
||||
BEGIN_DOC
|
||||
! Matrix X = S^{-1/2} obtained by SVD
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: num_linear_dependencies
|
||||
integer :: LDA, LDC
|
||||
double precision, allocatable :: U(:,:),Vt(:,:), D(:)
|
||||
integer :: info, i, j, k
|
||||
|
||||
LDA = size(AO_overlap,1)
|
||||
LDC = size(X_matrix_AO,1)
|
||||
|
||||
allocate( &
|
||||
U(LDC,AO_num), &
|
||||
Vt(LDA,AO_num), &
|
||||
D(AO_num))
|
||||
|
||||
call svd( &
|
||||
AO_overlap,LDA, &
|
||||
U,LDC, &
|
||||
D, &
|
||||
Vt,LDA, &
|
||||
AO_num,AO_num)
|
||||
|
||||
num_linear_dependencies = 0
|
||||
do i=1,AO_num
|
||||
print*,D(i)
|
||||
if(abs(D(i)) <= threshold_overlap_AO_eigenvalues) then
|
||||
D(i) = 0.d0
|
||||
num_linear_dependencies += 1
|
||||
else
|
||||
ASSERT (D(i) > 0.d0)
|
||||
D(i) = 1.d0/sqrt(D(i))
|
||||
endif
|
||||
do j=1,AO_num
|
||||
X_matrix_AO(j,i) = 0.d0
|
||||
enddo
|
||||
enddo
|
||||
write(*,*) 'linear dependencies',num_linear_dependencies
|
||||
! stop
|
||||
|
||||
do k=1,AO_num
|
||||
if(D(k) /= 0.d0) then
|
||||
do j=1,AO_num
|
||||
do i=1,AO_num
|
||||
X_matrix_AO(i,j) = X_matrix_AO(i,j) + U(i,k)*D(k)*Vt(k,j)
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
@ -1,9 +1,3 @@
|
||||
[threshold_overlap_ao_eigenvalues]
|
||||
type: Threshold
|
||||
doc: Threshold on the magnitude of the smallest eigenvalues of the overlap matrix in the AO basis
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1.e-6
|
||||
|
||||
[max_dim_diis]
|
||||
type: integer
|
||||
doc: Maximum size of the DIIS extrapolation procedure
|
||||
@ -32,7 +26,7 @@ default: 500
|
||||
type: Positive_float
|
||||
doc: Energy shift on the virtual MOs to improve SCF convergence
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0.0
|
||||
default: 0.1
|
||||
|
||||
[scf_algorithm]
|
||||
type: character*(32)
|
||||
|
@ -263,17 +263,8 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_mo_alpha, (mo_tot_num,mo_tot_num)
|
||||
BEGIN_DOC
|
||||
! Fock matrix on the MO basis
|
||||
END_DOC
|
||||
double precision, allocatable :: T(:,:)
|
||||
allocate ( T(ao_num,mo_tot_num) )
|
||||
call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
|
||||
1.d0, Fock_matrix_ao_alpha,size(Fock_matrix_ao_alpha,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, T, size(T,1))
|
||||
call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, &
|
||||
1.d0, mo_coef,size(mo_coef,1), &
|
||||
T, size(T,1), &
|
||||
0.d0, Fock_matrix_mo_alpha, size(Fock_matrix_mo_alpha,1))
|
||||
deallocate(T)
|
||||
call ao_to_mo(Fock_matrix_ao_alpha,size(Fock_matrix_ao_alpha,1), &
|
||||
Fock_matrix_mo_alpha,size(Fock_matrix_mo_alpha,1))
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -282,17 +273,8 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_mo_beta, (mo_tot_num,mo_tot_num)
|
||||
BEGIN_DOC
|
||||
! Fock matrix on the MO basis
|
||||
END_DOC
|
||||
double precision, allocatable :: T(:,:)
|
||||
allocate ( T(ao_num,mo_tot_num) )
|
||||
call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
|
||||
1.d0, Fock_matrix_ao_beta,size(Fock_matrix_ao_beta,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, T, size(T,1))
|
||||
call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, &
|
||||
1.d0, mo_coef,size(mo_coef,1), &
|
||||
T, size(T,1), &
|
||||
0.d0, Fock_matrix_mo_beta, size(Fock_matrix_mo_beta,1))
|
||||
deallocate(T)
|
||||
call ao_to_mo(Fock_matrix_ao_beta,size(Fock_matrix_ao_beta,1), &
|
||||
Fock_matrix_mo_beta,size(Fock_matrix_mo_beta,1))
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, HF_energy ]
|
||||
@ -330,97 +312,9 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num, ao_num) ]
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
double precision, allocatable :: T(:,:), M(:,:)
|
||||
integer :: ierr
|
||||
! F_ao = S C F_mo C^t S
|
||||
allocate (T(ao_num,ao_num),M(ao_num,ao_num),stat=ierr)
|
||||
if (ierr /=0 ) then
|
||||
print *, irp_here, ' : allocation failed'
|
||||
endif
|
||||
|
||||
! ao_overlap (ao_num,ao_num) . mo_coef (ao_num,mo_tot_num)
|
||||
! -> M(ao_num,mo_tot_num)
|
||||
call dgemm('N','N', ao_num,mo_tot_num,ao_num, 1.d0, &
|
||||
ao_overlap, size(ao_overlap,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, &
|
||||
M, size(M,1))
|
||||
|
||||
! M(ao_num,mo_tot_num) . Fock_matrix_mo (mo_tot_num,mo_tot_num)
|
||||
! -> T(ao_num,mo_tot_num)
|
||||
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
||||
M, size(M,1), &
|
||||
Fock_matrix_mo, size(Fock_matrix_mo,1), &
|
||||
0.d0, &
|
||||
T, size(T,1))
|
||||
|
||||
! T(ao_num,mo_tot_num) . mo_coef^T (mo_tot_num,ao_num)
|
||||
! -> M(ao_num,ao_num)
|
||||
call dgemm('N','T', ao_num,ao_num,mo_tot_num, 1.d0, &
|
||||
T, size(T,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, &
|
||||
M, size(M,1))
|
||||
|
||||
! M(ao_num,ao_num) . ao_overlap (ao_num,ao_num)
|
||||
! -> Fock_matrix_ao(ao_num,ao_num)
|
||||
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
||||
M, size(M,1), &
|
||||
ao_overlap, size(ao_overlap,1), &
|
||||
0.d0, &
|
||||
Fock_matrix_ao, size(Fock_matrix_ao,1))
|
||||
|
||||
|
||||
deallocate(T)
|
||||
call mo_to_ao(Fock_matrix_mo,size(Fock_matrix_mo,1), &
|
||||
Fock_matrix_ao,size(Fock_matrix_ao,1))
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO)
|
||||
implicit none
|
||||
integer, intent(in) :: LDFMO ! size(FMO,1)
|
||||
integer, intent(in) :: LDFAO ! size(FAO,1)
|
||||
double precision, intent(in) :: FMO(LDFMO,*)
|
||||
double precision, intent(out) :: FAO(LDFAO,*)
|
||||
|
||||
double precision, allocatable :: T(:,:), M(:,:)
|
||||
integer :: ierr
|
||||
! F_ao = S C F_mo C^t S
|
||||
allocate (T(ao_num,ao_num),M(ao_num,ao_num),stat=ierr)
|
||||
if (ierr /=0 ) then
|
||||
print *, irp_here, ' : allocation failed'
|
||||
endif
|
||||
|
||||
! ao_overlap (ao_num,ao_num) . mo_coef (ao_num,mo_tot_num)
|
||||
! -> M(ao_num,mo_tot_num)
|
||||
call dgemm('N','N', ao_num,mo_tot_num,ao_num, 1.d0, &
|
||||
ao_overlap, size(ao_overlap,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, &
|
||||
M, size(M,1))
|
||||
|
||||
! M(ao_num,mo_tot_num) . FMO (mo_tot_num,mo_tot_num)
|
||||
! -> T(ao_num,mo_tot_num)
|
||||
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
||||
M, size(M,1), &
|
||||
FMO, size(FMO,1), &
|
||||
0.d0, &
|
||||
T, size(T,1))
|
||||
|
||||
! T(ao_num,mo_tot_num) . mo_coef^T (mo_tot_num,ao_num)
|
||||
! -> M(ao_num,ao_num)
|
||||
call dgemm('N','T', ao_num,ao_num,mo_tot_num, 1.d0, &
|
||||
T, size(T,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, &
|
||||
M, size(M,1))
|
||||
|
||||
! M(ao_num,ao_num) . ao_overlap (ao_num,ao_num)
|
||||
! -> Fock_matrix_ao(ao_num,ao_num)
|
||||
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
||||
M, size(M,1), &
|
||||
ao_overlap, size(ao_overlap,1), &
|
||||
0.d0, &
|
||||
FAO, size(FAO,1))
|
||||
deallocate(T,M)
|
||||
end
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
BEGIN_PROVIDER [double precision, HF_density_matrix_ao_alpha, (ao_num,ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! S^-1 x Alpha density matrix in the AO basis x S^-1
|
||||
! S^{-1}.P_alpha.S^{-1}
|
||||
END_DOC
|
||||
|
||||
call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, &
|
||||
@ -14,7 +14,7 @@ END_PROVIDER
|
||||
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num,ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! S^-1 Beta density matrix in the AO basis x S^-1
|
||||
! S^{-1}.P_beta.S^{-1}
|
||||
END_DOC
|
||||
|
||||
call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, &
|
||||
@ -27,7 +27,7 @@ END_PROVIDER
|
||||
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num,ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! S^-1 Density matrix in the AO basis S^-1
|
||||
! S^{-1}.P.S^{-1} where P = C.C^t
|
||||
END_DOC
|
||||
ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_alpha,1))
|
||||
if (elec_alpha_num== elec_beta_num) then
|
||||
|
@ -133,7 +133,7 @@ END_DOC
|
||||
write(output_hartree_fock,*)
|
||||
|
||||
if(.not.no_oa_or_av_opt)then
|
||||
call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label,1)
|
||||
call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label,1,.true.)
|
||||
endif
|
||||
|
||||
call write_double(output_hartree_fock, Energy_SCF, 'Hartree-Fock energy')
|
||||
|
@ -23,7 +23,7 @@ subroutine create_guess
|
||||
mo_coef = ao_ortho_lowdin_coef
|
||||
TOUCH mo_coef
|
||||
mo_label = 'Guess'
|
||||
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label)
|
||||
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label,.false.)
|
||||
SOFT_TOUCH mo_coef mo_label
|
||||
else if (mo_guess_type == "Huckel") then
|
||||
call huckel_guess
|
||||
|
@ -119,7 +119,7 @@ subroutine damping_SCF
|
||||
write(output_hartree_fock,*)
|
||||
|
||||
if(.not.no_oa_or_av_opt)then
|
||||
call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label,1)
|
||||
call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label,1,.true.)
|
||||
endif
|
||||
|
||||
call write_double(output_hartree_fock, E_min, 'Hartree-Fock energy')
|
||||
|
@ -7,25 +7,28 @@ subroutine huckel_guess
|
||||
double precision :: accu
|
||||
double precision :: c
|
||||
character*(64) :: label
|
||||
|
||||
double precision, allocatable :: A(:,:)
|
||||
label = "Guess"
|
||||
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral, &
|
||||
size(mo_mono_elec_integral,1), &
|
||||
size(mo_mono_elec_integral,2),label,1)
|
||||
TOUCH mo_coef
|
||||
|
||||
c = 0.5d0 * 1.75d0
|
||||
|
||||
allocate (A(ao_num, ao_num))
|
||||
A = 0.d0
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
Fock_matrix_ao(i,j) = c*ao_overlap(i,j)*(ao_mono_elec_integral_diag(i) + &
|
||||
ao_mono_elec_integral_diag(j))
|
||||
A(i,j) = c * ao_overlap(i,j) * (ao_mono_elec_integral_diag(i) + ao_mono_elec_integral_diag(j))
|
||||
enddo
|
||||
Fock_matrix_ao(j,j) = Fock_matrix_ao_alpha(j,j)
|
||||
A(j,j) = ao_mono_elec_integral_diag(j) + ao_bi_elec_integral_alpha(j,j)
|
||||
enddo
|
||||
TOUCH Fock_matrix_ao
|
||||
|
||||
Fock_matrix_ao_alpha(1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num)
|
||||
Fock_matrix_ao_beta (1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num)
|
||||
|
||||
! TOUCH mo_coef
|
||||
|
||||
TOUCH Fock_matrix_ao_alpha Fock_matrix_ao_beta
|
||||
mo_coef = eigenvectors_fock_matrix_mo
|
||||
SOFT_TOUCH mo_coef
|
||||
call save_mos
|
||||
deallocate(A)
|
||||
|
||||
end
|
||||
|
@ -11,7 +11,7 @@ end
|
||||
subroutine routine_3
|
||||
implicit none
|
||||
!provide fock_virt_total_spin_trace
|
||||
provide delta_ij
|
||||
provide delta_ij_mrpt
|
||||
|
||||
print *, 'N_det = ', N_det
|
||||
print *, 'N_states = ', N_states
|
||||
|
@ -1,5 +1,5 @@
|
||||
|
||||
BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
|
||||
BEGIN_PROVIDER [ double precision, delta_ij_mrpt, (N_det,N_det,N_states) ]
|
||||
&BEGIN_PROVIDER [ double precision, second_order_pt_new, (N_states) ]
|
||||
&BEGIN_PROVIDER [ double precision, second_order_pt_new_1h, (N_states) ]
|
||||
&BEGIN_PROVIDER [ double precision, second_order_pt_new_1p, (N_states) ]
|
||||
@ -19,7 +19,7 @@
|
||||
double precision, allocatable :: delta_ij_tmp(:,:,:)
|
||||
|
||||
|
||||
delta_ij = 0.d0
|
||||
delta_ij_mrpt = 0.d0
|
||||
|
||||
allocate (delta_ij_tmp(N_det,N_det,N_states))
|
||||
|
||||
@ -32,7 +32,7 @@
|
||||
do i = 1, N_det
|
||||
do j = 1, N_det
|
||||
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
||||
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
enddo
|
||||
enddo
|
||||
second_order_pt_new_1h(i_state) = accu(i_state)
|
||||
@ -47,7 +47,7 @@
|
||||
do i = 1, N_det
|
||||
do j = 1, N_det
|
||||
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
||||
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
enddo
|
||||
enddo
|
||||
second_order_pt_new_1p(i_state) = accu(i_state)
|
||||
@ -63,7 +63,7 @@
|
||||
do i = 1, N_det
|
||||
do j = 1, N_det
|
||||
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
||||
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
enddo
|
||||
enddo
|
||||
second_order_pt_new_1h1p(i_state) = accu(i_state)
|
||||
@ -79,7 +79,7 @@
|
||||
do i = 1, N_det
|
||||
do j = 1, N_det
|
||||
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
||||
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
enddo
|
||||
enddo
|
||||
second_order_pt_new_1h1p(i_state) = accu(i_state)
|
||||
@ -95,7 +95,7 @@
|
||||
do i = 1, N_det
|
||||
do j = 1, N_det
|
||||
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
||||
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
enddo
|
||||
enddo
|
||||
second_order_pt_new_2h(i_state) = accu(i_state)
|
||||
@ -110,7 +110,7 @@
|
||||
do i = 1, N_det
|
||||
do j = 1, N_det
|
||||
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
||||
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
enddo
|
||||
enddo
|
||||
second_order_pt_new_2p(i_state) = accu(i_state)
|
||||
@ -126,7 +126,7 @@
|
||||
do i = 1, N_det
|
||||
do j = 1, N_det
|
||||
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
||||
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
enddo
|
||||
enddo
|
||||
second_order_pt_new_1h2p(i_state) = accu(i_state)
|
||||
@ -142,7 +142,7 @@
|
||||
do i = 1, N_det
|
||||
do j = 1, N_det
|
||||
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
||||
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
enddo
|
||||
enddo
|
||||
second_order_pt_new_2h1p(i_state) = accu(i_state)
|
||||
@ -157,7 +157,7 @@
|
||||
!do i = 1, N_det
|
||||
! do j = 1, N_det
|
||||
! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
||||
! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
! delta_ij_mrpt(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
! enddo
|
||||
!enddo
|
||||
!second_order_pt_new_2h2p(i_state) = accu(i_state)
|
||||
@ -168,7 +168,7 @@
|
||||
call give_2h2p(contrib_2h2p)
|
||||
do i_state = 1, N_states
|
||||
do i = 1, N_det
|
||||
delta_ij(i,i,i_state) += contrib_2h2p(i_state)
|
||||
delta_ij_mrpt(i,i,i_state) += contrib_2h2p(i_state)
|
||||
enddo
|
||||
second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state)
|
||||
enddo
|
||||
@ -179,9 +179,9 @@
|
||||
accu = 0.d0
|
||||
do i_state = 1, N_states
|
||||
do i = 1, N_det
|
||||
! write(*,'(1000(F16.10,x))')delta_ij(i,:,:)
|
||||
! write(*,'(1000(F16.10,x))')delta_ij_mrpt(i,:,:)
|
||||
do j = i_state, N_det
|
||||
accu(i_state) += delta_ij(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
||||
accu(i_state) += delta_ij_mrpt(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
|
||||
enddo
|
||||
enddo
|
||||
second_order_pt_new(i_state) = accu(i_state)
|
||||
@ -199,7 +199,7 @@ END_PROVIDER
|
||||
do i_state = 1, N_states
|
||||
do i = 1,N_det
|
||||
do j = 1,N_det
|
||||
Hmatrix_dressed_pt2_new(j,i,i_state) = H_matrix_all_dets(j,i) + delta_ij(j,i,i_state)
|
||||
Hmatrix_dressed_pt2_new(j,i,i_state) = H_matrix_all_dets(j,i) + delta_ij_mrpt(j,i,i_state)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -214,7 +214,7 @@ END_PROVIDER
|
||||
do i = 1,N_det
|
||||
do j = i,N_det
|
||||
Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) = H_matrix_all_dets(j,i) &
|
||||
+ 0.5d0 * ( delta_ij(j,i,i_state) + delta_ij(i,j,i_state) )
|
||||
+ 0.5d0 * ( delta_ij_mrpt(j,i,i_state) + delta_ij_mrpt(i,j,i_state) )
|
||||
Hmatrix_dressed_pt2_new_symmetrized(i,j,i_state) = Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state)
|
||||
enddo
|
||||
enddo
|
||||
|
64
plugins/analyze_wf/attachment.irp.f
Normal file
64
plugins/analyze_wf/attachment.irp.f
Normal file
@ -0,0 +1,64 @@
|
||||
BEGIN_PROVIDER [ double precision, one_body_dm_mo_detachment, (mo_tot_num,mo_tot_num,2:N_states) ]
|
||||
&BEGIN_PROVIDER [ double precision, one_body_dm_mo_attachment, (mo_tot_num,mo_tot_num,2:N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Detachment and attachment density matrices in MO basis
|
||||
END_DOC
|
||||
integer :: i,j, k, istate
|
||||
double precision :: km(mo_tot_num), kp(mo_tot_num)
|
||||
|
||||
one_body_dm_mo_detachment = 0.d0
|
||||
one_body_dm_mo_attachment = 0.d0
|
||||
|
||||
do istate=2,N_states
|
||||
|
||||
km(:) = 0.d0
|
||||
kp(:) = 0.d0
|
||||
do i=1,mo_tot_num
|
||||
if (one_body_dm_mo_diff_eigvalues(i,istate) < 0) then
|
||||
km(i) = -one_body_dm_mo_diff_eigvalues(i,istate)
|
||||
else
|
||||
kp(i) = one_body_dm_mo_diff_eigvalues(i,istate)
|
||||
endif
|
||||
enddo
|
||||
|
||||
! Attachment
|
||||
do k=1,mo_tot_num
|
||||
do j=1,mo_tot_num
|
||||
do i=1,mo_tot_num
|
||||
one_body_dm_mo_detachment(i,j,istate) = one_body_dm_mo_detachment(i,j,istate) + &
|
||||
one_body_dm_mo_diff_eigvectors(i,k,istate)*km(k)* &
|
||||
one_body_dm_mo_diff_eigvectors(j,k,istate)
|
||||
one_body_dm_mo_attachment(i,j,istate) = one_body_dm_mo_attachment(i,j,istate) + &
|
||||
one_body_dm_mo_diff_eigvectors(i,k,istate)*kp(k)* &
|
||||
one_body_dm_mo_diff_eigvectors(j,k,istate)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, one_body_dm_ao_detachment, (ao_num,ao_num,2:N_states) ]
|
||||
&BEGIN_PROVIDER [ double precision, one_body_dm_ao_attachment, (ao_num,ao_num,2:N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Detachment and attachment density matrices in AO basis
|
||||
END_DOC
|
||||
integer :: istate
|
||||
do istate=2,N_states
|
||||
call mo_to_ao_no_overlap( &
|
||||
one_body_dm_mo_attachment(1,1,istate), &
|
||||
size(one_body_dm_mo_attachment,1), &
|
||||
one_body_dm_ao_attachment(1,1,istate), &
|
||||
size(one_body_dm_ao_attachment,1) )
|
||||
call mo_to_ao_no_overlap( &
|
||||
one_body_dm_mo_detachment(1,1,istate), &
|
||||
size(one_body_dm_mo_detachment,1), &
|
||||
one_body_dm_ao_detachment(1,1,istate), &
|
||||
size(one_body_dm_ao_detachment,1) )
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
19
plugins/analyze_wf/dump_nto.irp.f
Normal file
19
plugins/analyze_wf/dump_nto.irp.f
Normal file
@ -0,0 +1,19 @@
|
||||
program dump_nto
|
||||
implicit none
|
||||
integer :: i,j, istate
|
||||
|
||||
print *, 'Phi_S'
|
||||
do i=2,N_states
|
||||
print *, i, Phi_S(i)
|
||||
enddo
|
||||
|
||||
do istate=2,N_states
|
||||
do j=1,mo_tot_num
|
||||
print *, 'MO: ', j, 'State:', istate, 'Eig:', one_body_dm_mo_diff_eigvalues(j,istate)
|
||||
do i=1,ao_num
|
||||
print *, i, transition_natorb(i,j,istate)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
38
plugins/analyze_wf/dump_one_body_mos.irp.f
Normal file
38
plugins/analyze_wf/dump_one_body_mos.irp.f
Normal file
@ -0,0 +1,38 @@
|
||||
program dump_one_body_mos
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Output density matrices of all the states
|
||||
END_DOC
|
||||
read_wf = .True.
|
||||
TOUCH read_wf
|
||||
call run()
|
||||
end
|
||||
|
||||
subroutine run
|
||||
implicit none
|
||||
integer :: istate
|
||||
integer, parameter :: iunit = 66
|
||||
character*(64) :: filename, fmt
|
||||
integer :: i,j,k
|
||||
|
||||
write(fmt,'(''('',I4.4,''(X,E20.14))'')') mo_tot_num
|
||||
do istate=1,N_states
|
||||
write(filename,'(''state.'',I2.2)') istate
|
||||
open(unit=iunit, form='formatted', file=filename)
|
||||
write(iunit,*) mo_tot_num
|
||||
do j=1,mo_tot_num
|
||||
write(iunit,fmt) one_body_dm_mo_alpha(1:mo_tot_num,j,istate) + one_body_dm_mo_beta(1:mo_tot_num,j,istate)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
call run2()
|
||||
end
|
||||
subroutine run2
|
||||
integer :: i,j, istate
|
||||
print *, 'Phi_S'
|
||||
do i=2,N_states
|
||||
print *, i, Phi_S(i)
|
||||
enddo
|
||||
end
|
||||
|
128
plugins/analyze_wf/phi_s.irp.f
Normal file
128
plugins/analyze_wf/phi_s.irp.f
Normal file
@ -0,0 +1,128 @@
|
||||
BEGIN_PROVIDER [ double precision, one_body_dm_mo_diff_eigvalues, (mo_tot_num, 2:N_states) ]
|
||||
&BEGIN_PROVIDER [ double precision, one_body_dm_mo_diff_eigvectors, (mo_tot_num, mo_tot_num, 2:N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Eigenvalues and eigenvectors of one_body_dm_mo_diff
|
||||
END_DOC
|
||||
integer :: i,j,istate
|
||||
integer :: liwork, lwork, n, info
|
||||
integer, allocatable :: iwork(:)
|
||||
double precision, allocatable :: work(:)
|
||||
|
||||
|
||||
one_body_dm_mo_diff_eigvectors(1:mo_tot_num, 1:mo_tot_num, 2:N_states) =&
|
||||
one_body_dm_mo_diff(1:mo_tot_num, 1:mo_tot_num, 2:N_states)
|
||||
|
||||
n = mo_tot_num
|
||||
lwork = 1+6*n + 2*n*n
|
||||
liwork = 3 + 5*n
|
||||
|
||||
allocate(work(lwork), iwork(liwork))
|
||||
|
||||
lwork=-1
|
||||
liwork=-1
|
||||
istate=2
|
||||
|
||||
call dsyevd( 'V', 'U', mo_tot_num, &
|
||||
one_body_dm_mo_diff_eigvectors(1,1,istate), &
|
||||
size(one_body_dm_mo_diff_eigvectors,1), &
|
||||
one_body_dm_mo_diff_eigvalues(1,istate), &
|
||||
work, lwork, iwork, liwork, info)
|
||||
|
||||
|
||||
if (info /= 0) then
|
||||
print *, irp_here//' DSYEVD failed : ', info
|
||||
stop 1
|
||||
endif
|
||||
lwork = int(work(1))
|
||||
liwork = iwork(1)
|
||||
deallocate(iwork,work)
|
||||
|
||||
allocate(work(lwork), iwork(liwork))
|
||||
|
||||
do istate=2,N_states
|
||||
call dsyevd( 'V', 'U', mo_tot_num, &
|
||||
one_body_dm_mo_diff_eigvectors(1,1,istate), &
|
||||
size(one_body_dm_mo_diff_eigvectors,1), &
|
||||
one_body_dm_mo_diff_eigvalues(1,istate), &
|
||||
work, lwork, iwork, liwork, info)
|
||||
|
||||
if (info /= 0) then
|
||||
print *, irp_here//' DSYEVD failed : ', info
|
||||
stop 1
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
deallocate(iwork,work)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, transition_natorb, (ao_num,mo_tot_num,2:N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Natural transition molecular orbitals
|
||||
END_DOC
|
||||
|
||||
integer :: istate
|
||||
|
||||
do istate=2,N_states
|
||||
call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
one_body_dm_mo_diff_eigvectors(1,1,istate), &
|
||||
size(one_body_dm_mo_diff_eigvectors,1), 0.d0, &
|
||||
transition_natorb(1,1,istate), size(transition_natorb,1))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, phi_s, (2:N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
!
|
||||
END_DOC
|
||||
|
||||
integer :: i,istate
|
||||
double precision, allocatable :: T(:,:), A(:,:), D(:,:)
|
||||
double precision :: trace, norm
|
||||
allocate(T(ao_num,ao_num), A(ao_num,ao_num), D(ao_num,ao_num))
|
||||
|
||||
do istate=2,N_states
|
||||
|
||||
call dgemm('N','N',ao_num,ao_num,ao_num,1.d0, &
|
||||
S_half, size(S_half,1), &
|
||||
one_body_dm_ao_attachment(1,1,istate), size(one_body_dm_ao_attachment,1), 0.d0,&
|
||||
T, size(T,1))
|
||||
call dgemm('N','N',ao_num,ao_num,ao_num,1.d0, &
|
||||
T, size(T,1), &
|
||||
S_half, size(S_half,1), 0.d0, &
|
||||
A, size(A,1))
|
||||
!
|
||||
call dgemm('N','N',ao_num,ao_num,ao_num,1.d0, &
|
||||
S_half, size(S_half,1), &
|
||||
one_body_dm_ao_detachment(1,1,istate), size(one_body_dm_ao_detachment,1), 0.d0,&
|
||||
T, size(T,1))
|
||||
call dgemm('N','N',ao_num,ao_num,ao_num,1.d0, &
|
||||
T, size(T,1), &
|
||||
S_half, size(S_half,1), 0.d0, &
|
||||
D, size(D,1))
|
||||
|
||||
trace = 0.d0
|
||||
do i=1,ao_num
|
||||
trace = trace + A(i,i)
|
||||
enddo
|
||||
norm = 0.d0
|
||||
do i=1,ao_num
|
||||
norm = norm + D(i,i)
|
||||
enddo
|
||||
norm = 0.5d0*(norm + trace)
|
||||
|
||||
trace = 0.d0
|
||||
do i=1,mo_tot_num
|
||||
trace = trace + dsqrt(A(i,i)*D(i,i))
|
||||
enddo
|
||||
phi_s(istate) = trace/norm
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user