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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-20 17:53:25 +02:00

Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable

This commit is contained in:
Anthony Scemama 2023-12-05 17:21:47 +01:00
commit 6bac69abac
8 changed files with 60 additions and 29 deletions

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@ -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]

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@ -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

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@ -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

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@ -1,7 +0,0 @@
#!/bin/sh
list='ls *.org'
for element in $list
do
emacs --batch $element -f org-babel-tangle
done

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@ -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

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@ -1,7 +0,0 @@
#!/bin/sh
list='ls *.org'
for element in $list
do
emacs --batch $element -f org-babel-tangle
done

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@ -1,7 +0,0 @@
#!/bin/sh
list='ls *.org'
for element in $list
do
emacs --batch $element -f org-babel-tangle
done