mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-25 13:41:47 +02:00
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
This commit is contained in:
commit
6bac69abac
@ -260,6 +260,7 @@ def write_ezfio(res, filename):
|
||||
|
||||
MoTag = res.determinants_mo_type
|
||||
ezfio.set_mo_basis_mo_label('Orthonormalized')
|
||||
ezfio.set_determinants_mo_label('Orthonormalized')
|
||||
MO_type = MoTag
|
||||
allMOs = res.mo_sets[MO_type]
|
||||
|
||||
|
@ -13,6 +13,7 @@ module Determinants_by_hand : sig
|
||||
psi_coef : Det_coef.t array;
|
||||
psi_det : Determinant.t array;
|
||||
state_average_weight : Positive_float.t array;
|
||||
mo_label : MO_label.t;
|
||||
} [@@deriving sexp]
|
||||
val read : ?full:bool -> unit -> t option
|
||||
val write : ?force:bool -> t -> unit
|
||||
@ -34,11 +35,21 @@ end = struct
|
||||
psi_coef : Det_coef.t array;
|
||||
psi_det : Determinant.t array;
|
||||
state_average_weight : Positive_float.t array;
|
||||
mo_label : MO_label.t;
|
||||
} [@@deriving sexp]
|
||||
;;
|
||||
|
||||
let get_default = Qpackage.get_ezfio_default "determinants";;
|
||||
|
||||
let read_mo_label () =
|
||||
if not (Ezfio.has_determinants_mo_label ()) then
|
||||
if Ezfio.has_mo_basis_mo_label () then (
|
||||
let label = Ezfio.get_mo_basis_mo_label () in
|
||||
Ezfio.set_determinants_mo_label label) ;
|
||||
Ezfio.get_determinants_mo_label ()
|
||||
|> MO_label.of_string
|
||||
;;
|
||||
|
||||
let read_n_int () =
|
||||
if not (Ezfio.has_determinants_n_int()) then
|
||||
Ezfio.get_mo_basis_mo_num ()
|
||||
@ -222,7 +233,7 @@ end = struct
|
||||
and n_states =
|
||||
States_number.to_int n_states
|
||||
in
|
||||
let r =
|
||||
let r =
|
||||
Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c
|
||||
in
|
||||
Ezfio.set_determinants_psi_coef r;
|
||||
@ -283,19 +294,23 @@ end = struct
|
||||
|> Array.concat
|
||||
|> Array.to_list
|
||||
in
|
||||
let r =
|
||||
let r =
|
||||
Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| N_int_number.to_int n_int ; 2 ; Det_number.to_int n_det |] ~data:data
|
||||
in
|
||||
Ezfio.set_determinants_psi_det r;
|
||||
Ezfio.set_determinants_psi_det_qp_edit r
|
||||
;;
|
||||
|
||||
let write_mo_label a =
|
||||
MO_label.to_string a
|
||||
|> Ezfio.set_determinants_mo_label
|
||||
|
||||
|
||||
let read ?(full=true) () =
|
||||
|
||||
let n_det_qp_edit = read_n_det_qp_edit () in
|
||||
let n_det = read_n_det () in
|
||||
let read_only =
|
||||
let read_only =
|
||||
if full then false else n_det_qp_edit <> n_det
|
||||
in
|
||||
|
||||
@ -311,6 +326,7 @@ end = struct
|
||||
psi_det = read_psi_det ~read_only () ;
|
||||
n_states = read_n_states () ;
|
||||
state_average_weight = read_state_average_weight () ;
|
||||
mo_label = read_mo_label () ;
|
||||
}
|
||||
with _ -> None
|
||||
else
|
||||
@ -328,6 +344,7 @@ end = struct
|
||||
psi_det ;
|
||||
n_states ;
|
||||
state_average_weight ;
|
||||
mo_label ;
|
||||
} =
|
||||
write_n_int n_int ;
|
||||
write_bit_kind bit_kind;
|
||||
@ -340,7 +357,9 @@ end = struct
|
||||
write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
|
||||
write_psi_det ~n_int:n_int ~n_det:n_det psi_det
|
||||
end;
|
||||
write_state_average_weight state_average_weight
|
||||
write_state_average_weight state_average_weight ;
|
||||
write_mo_label mo_label ;
|
||||
()
|
||||
;;
|
||||
|
||||
|
||||
@ -439,7 +458,7 @@ psi_det = %s
|
||||
in
|
||||
|
||||
(* Split into header and determinants data *)
|
||||
let idx =
|
||||
let idx =
|
||||
match String_ext.substr_index r ~pos:0 ~pattern:"\nDeterminants" with
|
||||
| Some x -> x
|
||||
| None -> assert false
|
||||
@ -545,6 +564,8 @@ psi_det = %s
|
||||
let bitkind =
|
||||
Printf.sprintf "(bit_kind %d)" (Lazy.force Qpackage.bit_kind
|
||||
|> Bit_kind.to_int)
|
||||
and mo_label =
|
||||
Printf.sprintf "(mo_label %s)" (MO_label.to_string @@ read_mo_label ())
|
||||
and n_int =
|
||||
Printf.sprintf "(n_int %d)" (N_int_number.get_max ())
|
||||
and n_states =
|
||||
@ -553,7 +574,7 @@ psi_det = %s
|
||||
Printf.sprintf "(n_det_qp_edit %d)" (Det_number.to_int @@ read_n_det_qp_edit ())
|
||||
in
|
||||
let s =
|
||||
String.concat "" [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det ; n_det_qp_edit ]
|
||||
String.concat "" [ header ; mo_label ; bitkind ; n_int ; n_states ; psi_coef ; psi_det ; n_det_qp_edit ]
|
||||
in
|
||||
|
||||
|
||||
|
@ -445,7 +445,7 @@ END_PROVIDER
|
||||
mo_beta = one_e_dm_mo_beta_average(j,i)
|
||||
! if(dabs(dm_mo).le.1.d-10)cycle
|
||||
one_e_dm_ao_alpha(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_alpha
|
||||
one_e_dm_ao_beta(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_beta
|
||||
one_e_dm_ao_beta(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_beta
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -453,6 +453,36 @@ END_PROVIDER
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, one_e_dm_ao_alpha_nstates, (ao_num,ao_num,N_states) ]
|
||||
&BEGIN_PROVIDER [ double precision, one_e_dm_ao_beta_nstates, (ao_num,ao_num,N_states) ]
|
||||
BEGIN_DOC
|
||||
! One body density matrix on the |AO| basis : $\rho_{AO}(\alpha), \rho_{AO}(\beta)$.
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j,k,l,istate
|
||||
double precision :: mo_alpha,mo_beta
|
||||
|
||||
one_e_dm_ao_alpha_nstates = 0.d0
|
||||
one_e_dm_ao_beta_nstates = 0.d0
|
||||
do istate = 1, N_states
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
mo_alpha = one_e_dm_mo_alpha(j,i,istate)
|
||||
mo_beta = one_e_dm_mo_beta(j,i,istate)
|
||||
! if(dabs(dm_mo).le.1.d-10)cycle
|
||||
one_e_dm_ao_alpha_nstates(l,k,istate) += mo_coef(k,i) * mo_coef(l,j) * mo_alpha
|
||||
one_e_dm_ao_beta_nstates(l,k,istate) += mo_coef(k,i) * mo_coef(l,j) * mo_beta
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, one_e_dm_ao, (ao_num, ao_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
@ -1,7 +0,0 @@
|
||||
#!/bin/sh
|
||||
|
||||
list='ls *.org'
|
||||
for element in $list
|
||||
do
|
||||
emacs --batch $element -f org-babel-tangle
|
||||
done
|
@ -18,7 +18,7 @@ default: True
|
||||
|
||||
[export_mos]
|
||||
type: logical
|
||||
doc: If True, export basis set and AOs
|
||||
doc: If True, export MO coefficients
|
||||
interface: ezfio, ocaml, provider
|
||||
default: True
|
||||
|
||||
|
@ -1,7 +0,0 @@
|
||||
#!/bin/sh
|
||||
|
||||
list='ls *.org'
|
||||
for element in $list
|
||||
do
|
||||
emacs --batch $element -f org-babel-tangle
|
||||
done
|
@ -1,7 +0,0 @@
|
||||
#!/bin/sh
|
||||
|
||||
list='ls *.org'
|
||||
for element in $list
|
||||
do
|
||||
emacs --batch $element -f org-babel-tangle
|
||||
done
|
Loading…
Reference in New Issue
Block a user