mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-03 06:40:44 +02:00
458 lines
8.9 KiB
OCaml
458 lines
8.9 KiB
OCaml
|
(** CONTRL *)
|
||
|
type scftyp_t = RHF | ROHF | MCSCF | NONE
|
||
|
let string_of_scftyp = function
|
||
|
| RHF -> "RHF"
|
||
|
| ROHF -> "ROHF"
|
||
|
| MCSCF -> "MCSCF"
|
||
|
| NONE -> "NONE"
|
||
|
|
||
|
type contrl =
|
||
|
{ scftyp: scftyp_t ;
|
||
|
maxit: int;
|
||
|
ispher: int;
|
||
|
icharg: int;
|
||
|
mult: int;
|
||
|
mplevl: int;
|
||
|
}
|
||
|
|
||
|
let string_of_contrl c =
|
||
|
Printf.sprintf " $CONTRL
|
||
|
EXETYP=RUN COORD=UNIQUE UNITS=ANGS
|
||
|
RUNTYP=ENERGY SCFTYP=%s CITYP=NONE
|
||
|
MAXIT=%d
|
||
|
ISPHER=%d
|
||
|
MULT=%d
|
||
|
ICHARG=%d
|
||
|
MPLEVL=%d
|
||
|
$END"
|
||
|
(string_of_scftyp c.scftyp)
|
||
|
c.maxit c.ispher c.mult c.icharg c.mplevl
|
||
|
|
||
|
let make_contrl ?(maxit=100) ?(ispher=1) ?(mplevl=0) ~mult ~charge scftyp =
|
||
|
{ scftyp ; maxit ; ispher ; mult ; icharg=charge ; mplevl }
|
||
|
|
||
|
|
||
|
(** Vec *)
|
||
|
type vec_t =
|
||
|
| Canonical of string
|
||
|
| Natural of string
|
||
|
|
||
|
let read_mos guide filename =
|
||
|
let text =
|
||
|
let ic = open_in filename in
|
||
|
let n = in_channel_length ic in
|
||
|
let s = Bytes.create n in
|
||
|
really_input ic s 0 n;
|
||
|
close_in ic;
|
||
|
s
|
||
|
in
|
||
|
|
||
|
let re_vec =
|
||
|
Str.regexp " \\$VEC *\n"
|
||
|
and re_natural =
|
||
|
Str.regexp guide
|
||
|
and re_end =
|
||
|
Str.regexp " \\$END *\n"
|
||
|
and re_eol =
|
||
|
Str.regexp "\n"
|
||
|
in
|
||
|
let i =
|
||
|
Str.search_forward re_natural text 0
|
||
|
in
|
||
|
let start =
|
||
|
Str.search_forward re_vec text i
|
||
|
in
|
||
|
let i =
|
||
|
Str.search_forward re_end text start
|
||
|
in
|
||
|
let finish =
|
||
|
Str.search_forward re_eol text i
|
||
|
in
|
||
|
String.sub text start (finish-start)
|
||
|
|
||
|
let read_until_found f tries =
|
||
|
let result =
|
||
|
List.fold_left (fun accu x ->
|
||
|
match accu with
|
||
|
| Some mos -> Some mos
|
||
|
| None ->
|
||
|
begin
|
||
|
try
|
||
|
Some (read_mos x f)
|
||
|
with Caml.Not_found ->
|
||
|
None
|
||
|
end
|
||
|
) None tries
|
||
|
in
|
||
|
match result with
|
||
|
| Some mos -> mos
|
||
|
| None -> raise Caml.Not_found
|
||
|
|
||
|
let read_natural_mos f =
|
||
|
let tries = [
|
||
|
"--- NATURAL ORBITALS OF MCSCF ---" ;
|
||
|
"MP2 NATURAL ORBITALS" ]
|
||
|
in
|
||
|
read_until_found f tries
|
||
|
|
||
|
let read_canonical_mos f =
|
||
|
let tries = [
|
||
|
"--- OPTIMIZED MCSCF MO-S ---" ;
|
||
|
"--- CLOSED SHELL ORBITALS ---" ;
|
||
|
"--- OPEN SHELL ORBITALS ---"
|
||
|
]
|
||
|
in
|
||
|
read_until_found f tries
|
||
|
|
||
|
let string_of_vec = function
|
||
|
| Natural filename -> read_natural_mos filename
|
||
|
| Canonical filename -> read_canonical_mos filename
|
||
|
|
||
|
(** GUESS *)
|
||
|
type guess_t =
|
||
|
| Huckel
|
||
|
| Hcore
|
||
|
| Canonical of (int*string)
|
||
|
| Natural of (int*string)
|
||
|
|
||
|
let guess_of_string s =
|
||
|
match String.lowercase s with
|
||
|
| "huckel" -> Huckel
|
||
|
| "hcore" -> Hcore
|
||
|
| _ -> raise (Invalid_argument "Bad MO guess")
|
||
|
|
||
|
let string_of_guess g =
|
||
|
[
|
||
|
" $GUESS\n" ; " GUESS=" ;
|
||
|
begin
|
||
|
match g with
|
||
|
| Hcore -> "HCORE\n"
|
||
|
| Huckel -> "HUCKEL\n"
|
||
|
| Canonical (norb,_) | Natural (norb,_) -> Printf.sprintf "MOREAD\n NORB=%d\n" norb
|
||
|
end
|
||
|
; " $END" ;
|
||
|
match g with
|
||
|
| Hcore
|
||
|
| Huckel -> ""
|
||
|
| Natural (_,filename) -> "\n\n"^(string_of_vec (Natural filename))
|
||
|
| Canonical (_,filename) ->"\n\n"^(string_of_vec (Canonical filename))
|
||
|
] |> String.concat ""
|
||
|
|
||
|
|
||
|
(** BASIS *)
|
||
|
let string_of_basis =
|
||
|
Printf.sprintf " $BASIS
|
||
|
GBASIS=%s
|
||
|
$END"
|
||
|
|
||
|
|
||
|
(** DATA *)
|
||
|
type coord_t =
|
||
|
| Atom of Element.t
|
||
|
| Diatomic_homo of (Element.t*float)
|
||
|
| Diatomic of (Element.t*Element.t*float)
|
||
|
| Xyz of (Element.t*float*float*float) list
|
||
|
|
||
|
|
||
|
type data_t =
|
||
|
{ sym: Sym.t ;
|
||
|
title: string;
|
||
|
xyz: string;
|
||
|
nucl_charge: int;
|
||
|
}
|
||
|
|
||
|
let data_of_atom ele =
|
||
|
let atom =
|
||
|
Element.to_string ele
|
||
|
in
|
||
|
let charge =
|
||
|
Element.to_charge ele
|
||
|
|> Charge.to_int
|
||
|
in
|
||
|
{ sym=Sym.D4h ;
|
||
|
title=Printf.sprintf "%s" atom ;
|
||
|
xyz=Printf.sprintf "%s %d.0 0. 0. 0." atom charge ;
|
||
|
nucl_charge = charge
|
||
|
}
|
||
|
|
||
|
let data_of_diatomic_homo ele r =
|
||
|
assert (r > 0.);
|
||
|
let atom =
|
||
|
Element.to_string ele
|
||
|
in
|
||
|
let charge =
|
||
|
Element.to_charge ele
|
||
|
|> Charge.to_int
|
||
|
in
|
||
|
{ sym=Sym.D4h ;
|
||
|
title=Printf.sprintf "%s2" atom ;
|
||
|
xyz=Printf.sprintf "%s %d.0 0. 0. %f" atom charge (-.r *. 0.5) ;
|
||
|
nucl_charge = 2*charge
|
||
|
}
|
||
|
|
||
|
let data_of_diatomic ele1 ele2 r =
|
||
|
assert (r > 0.);
|
||
|
let atom1, atom2 =
|
||
|
Element.to_string ele1,
|
||
|
Element.to_string ele2
|
||
|
in
|
||
|
let charge1, charge2 =
|
||
|
Charge.to_int @@ Element.to_charge ele1,
|
||
|
Charge.to_int @@ Element.to_charge ele2
|
||
|
in
|
||
|
{ sym=Sym.C4v ;
|
||
|
title=Printf.sprintf "%s%s" atom1 atom2 ;
|
||
|
xyz=Printf.sprintf "%s %d.0 0. 0. 0.\n%s %d.0 0. 0. %f"
|
||
|
atom1 charge1 atom2 charge2 r ;
|
||
|
nucl_charge = charge1 + charge2
|
||
|
}
|
||
|
|
||
|
let data_of_xyz l =
|
||
|
{ sym = Sym.C1 ;
|
||
|
title = "..." ;
|
||
|
xyz = String.concat "\n" (
|
||
|
List.map (fun (e,x,y,z) -> Printf.sprintf "%s %f %f %f %f"
|
||
|
(Element.to_string e) (Element.to_charge e)
|
||
|
x y z) l ) ;
|
||
|
nucl_charge = List.fold_left (fun accu (e,_,_,_) ->
|
||
|
accu + (int_of_float @@ Element.to_charge e) ) 0 l
|
||
|
}
|
||
|
|
||
|
let make_data = function
|
||
|
| Atom ele -> data_of_atom ele
|
||
|
| Diatomic_homo (ele,r) -> data_of_diatomic_homo ele r
|
||
|
| Diatomic (ele1,ele2,r) -> data_of_diatomic ele1 ele2 r
|
||
|
| Xyz l -> data_of_xyz l
|
||
|
|
||
|
let string_of_data d =
|
||
|
String.concat "\n" [ " $DATA" ;
|
||
|
d.title ;
|
||
|
Sym.to_data d.sym ;
|
||
|
] ^ d.xyz ^ "\n $END"
|
||
|
|
||
|
|
||
|
(** GUGDM *)
|
||
|
type gugdm2_t = int
|
||
|
|
||
|
let string_of_gugdm2 = function
|
||
|
| 1 -> ""
|
||
|
| i when i<1 -> raise (Invalid_argument "Nstates must be > 0")
|
||
|
| i ->
|
||
|
let s =
|
||
|
Array.make i "1."
|
||
|
|> Array.to_list
|
||
|
|> String.concat ","
|
||
|
in
|
||
|
Printf.sprintf "
|
||
|
$GUGDM2
|
||
|
WSTATE(1)=%s
|
||
|
$END
|
||
|
" s
|
||
|
|
||
|
|
||
|
type gugdia_t =
|
||
|
{ nstate : int ;
|
||
|
itermx : int ;
|
||
|
}
|
||
|
|
||
|
let string_of_gugdia g =
|
||
|
Printf.sprintf "
|
||
|
$GUGDIA
|
||
|
PRTTOL=0.0001
|
||
|
NSTATE=%d
|
||
|
ITERMX=%d
|
||
|
$END
|
||
|
" g.nstate g.itermx
|
||
|
|
||
|
|
||
|
let make_gugdia ?(itermx=500) nstate =
|
||
|
assert (nstate > 0);
|
||
|
assert (itermx > 1);
|
||
|
{ nstate ; itermx }
|
||
|
|
||
|
|
||
|
(** MCSCF *)
|
||
|
type mcscf_t = FULLNR | SOSCF | FOCAS
|
||
|
|
||
|
let string_of_mcscf m =
|
||
|
" $MCSCF\n" ^
|
||
|
begin
|
||
|
match m with
|
||
|
| FOCAS -> " FOCAS=.T. SOSCF=.F. FULLNR=.F."
|
||
|
| SOSCF -> " FOCAS=.F. SOSCF=.T. FULLNR=.F."
|
||
|
| FULLNR -> " FOCAS=.F. SOSCF=.F. FULLNR=.T."
|
||
|
end ^ "
|
||
|
CISTEP=GUGA EKT=.F. QUAD=.F. JACOBI=.f.
|
||
|
MAXIT=1000
|
||
|
$END"
|
||
|
|
||
|
|
||
|
type drt_t =
|
||
|
{ nmcc: int ;
|
||
|
ndoc: int ;
|
||
|
nalp: int ;
|
||
|
nval: int ;
|
||
|
istsym: int;
|
||
|
}
|
||
|
|
||
|
|
||
|
let make_drt ?(istsym=1) n_elec_alpha n_elec_beta n_e n_act =
|
||
|
let n_elec_tot =
|
||
|
n_elec_alpha + n_elec_beta
|
||
|
in
|
||
|
let nmcc =
|
||
|
(n_elec_tot - n_e)/2
|
||
|
in
|
||
|
let ndoc =
|
||
|
n_elec_beta - nmcc
|
||
|
in
|
||
|
let nalp =
|
||
|
(n_elec_alpha - nmcc - ndoc)
|
||
|
in
|
||
|
let nval =
|
||
|
n_act - ndoc - nalp
|
||
|
in
|
||
|
{ nmcc ; ndoc ; nalp ; nval ; istsym }
|
||
|
|
||
|
let string_of_drt drt sym =
|
||
|
Printf.sprintf " $DRT
|
||
|
NMCC=%d
|
||
|
NDOC=%d
|
||
|
NALP=%d
|
||
|
NVAL=%d
|
||
|
NEXT=0
|
||
|
ISTSYM=%d
|
||
|
FORS=.TRUE.
|
||
|
GROUP=C1
|
||
|
MXNINT= 600000
|
||
|
NPRT=2
|
||
|
$END"
|
||
|
drt.nmcc drt.ndoc drt.nalp drt.nval drt.istsym
|
||
|
|
||
|
(** MP2 *)
|
||
|
let string_of_mp2 = " $MP2
|
||
|
MP2PRP=.TRUE.
|
||
|
$END"
|
||
|
|
||
|
|
||
|
(** Computation *)
|
||
|
type computation = HF | MP2 | CAS of (int*int)
|
||
|
|
||
|
type system =
|
||
|
{ mult: int ; charge: int ; basis: string ; coord: coord_t }
|
||
|
|
||
|
let n_elec system =
|
||
|
let data =
|
||
|
make_data system.coord
|
||
|
in
|
||
|
data.nucl_charge - system.charge
|
||
|
|
||
|
let n_elec_alpha_beta system =
|
||
|
let n =
|
||
|
n_elec system
|
||
|
and m =
|
||
|
system.mult
|
||
|
in
|
||
|
let alpha =
|
||
|
(n+m-1)/2
|
||
|
in
|
||
|
let beta =
|
||
|
n - alpha
|
||
|
in
|
||
|
(alpha, beta)
|
||
|
|
||
|
|
||
|
let create_single_det_input ~mp2 ~guess ?(vecfile="") s =
|
||
|
let scftyp =
|
||
|
match s.mult with
|
||
|
| 1 -> RHF
|
||
|
| _ -> ROHF
|
||
|
and mult = s.mult
|
||
|
and charge = s.charge
|
||
|
and n_elec_alpha, _ =
|
||
|
n_elec_alpha_beta s
|
||
|
and mplevl =
|
||
|
if mp2 then 2 else 0
|
||
|
in
|
||
|
[
|
||
|
make_contrl ~mult ~charge ~mplevl scftyp
|
||
|
|> string_of_contrl
|
||
|
;
|
||
|
begin
|
||
|
match vecfile with
|
||
|
| "" -> string_of_guess guess
|
||
|
| vecfile -> string_of_guess (Canonical (n_elec_alpha, vecfile))
|
||
|
end
|
||
|
;
|
||
|
string_of_basis s.basis
|
||
|
;
|
||
|
if mp2 then
|
||
|
string_of_mp2
|
||
|
else
|
||
|
""
|
||
|
;
|
||
|
make_data s.coord
|
||
|
|> string_of_data
|
||
|
] |> String.concat "\n\n"
|
||
|
|
||
|
|
||
|
let create_hf_input ~guess =
|
||
|
create_single_det_input ~mp2:false ~guess
|
||
|
|
||
|
let create_mp2_input ~guess =
|
||
|
create_single_det_input ~mp2:true ~guess
|
||
|
|
||
|
|
||
|
let create_cas_input ?(vecfile="") ~guess ~nstate s n_e n_a =
|
||
|
let scftyp = MCSCF
|
||
|
and mult = s.mult
|
||
|
and charge = s.charge
|
||
|
in
|
||
|
let n_elec_alpha, n_elec_beta =
|
||
|
n_elec_alpha_beta s
|
||
|
in
|
||
|
let drt =
|
||
|
make_drt n_elec_alpha n_elec_beta n_e n_a
|
||
|
in
|
||
|
let data =
|
||
|
make_data s.coord
|
||
|
in
|
||
|
[
|
||
|
make_contrl ~mult ~charge scftyp
|
||
|
|> string_of_contrl
|
||
|
;
|
||
|
begin
|
||
|
match vecfile with
|
||
|
| "" -> string_of_guess guess
|
||
|
| vecfile ->
|
||
|
let norb =
|
||
|
drt.nmcc + drt.ndoc + drt.nval + drt.nalp
|
||
|
in
|
||
|
try
|
||
|
string_of_guess (Natural (norb, vecfile))
|
||
|
with Caml.Not_found ->
|
||
|
string_of_guess (Canonical (norb, vecfile))
|
||
|
end
|
||
|
;
|
||
|
string_of_basis s.basis
|
||
|
;
|
||
|
string_of_mcscf FULLNR
|
||
|
;
|
||
|
string_of_drt drt data.sym
|
||
|
;
|
||
|
make_gugdia nstate
|
||
|
|> string_of_gugdia
|
||
|
;
|
||
|
string_of_gugdm2 nstate
|
||
|
;
|
||
|
string_of_data data
|
||
|
] |> String.concat "\n\n"
|
||
|
|
||
|
|
||
|
let create_input ?(vecfile="") ?(guess=Huckel) ~system ~nstate = function
|
||
|
| HF -> create_hf_input ~vecfile ~guess system
|
||
|
| MP2 -> create_mp2_input ~vecfile ~guess system
|
||
|
| CAS (n_e,n_a) -> create_cas_input ~vecfile ~nstate ~guess system n_e n_a
|
||
|
|
||
|
|