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qp2
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Working on normf

This commit is contained in:
Anthony Scemama 2020-05-11 11:17:03 +02:00
parent 579a52b504
commit 602e9e6fe7
4 changed files with 100 additions and 29 deletions
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67
ocaml/Input_ao_basis.ml
View File

@ -13,6 +13,8 @@ module Ao_basis : sig
ao_coef : AO_coef.t array;
ao_expo : AO_expo.t array;
ao_cartesian : bool;
ao_normalized : bool;
primitives_normalized : bool;
} [@@deriving sexp]
;;
val read : unit -> t option
@ -34,6 +36,8 @@ end = struct
ao_coef : AO_coef.t array;
ao_expo : AO_expo.t array;
ao_cartesian : bool;
ao_normalized : bool;
primitives_normalized : bool;
} [@@deriving sexp]
;;
@ -107,6 +111,24 @@ end = struct
Ezfio.get_ao_basis_ao_cartesian ()
;;
let read_ao_normalized () =
if not (Ezfio.has_ao_basis_ao_normalized()) then
get_default "ao_normalized"
|> bool_of_string
|> Ezfio.set_ao_basis_ao_normalized
;
Ezfio.get_ao_basis_ao_normalized ()
;;
let read_primitives_normalized () =
if not (Ezfio.has_ao_basis_primitives_normalized()) then
get_default "primitives_normalized"
|> bool_of_string
|> Ezfio.set_ao_basis_primitives_normalized
;
Ezfio.get_ao_basis_primitives_normalized ()
;;
let to_long_basis b =
let ao_num = AO_number.to_int b.ao_num in
let gto_array = Array.init (AO_number.to_int b.ao_num)
@ -169,6 +191,8 @@ end = struct
ao_coef ;
ao_expo ;
ao_cartesian ;
ao_normalized ;
primitives_normalized ;
} = b
in
write_md5 b ;
@ -201,6 +225,8 @@ end = struct
~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ;
Ezfio.set_ao_basis_ao_cartesian(ao_cartesian);
Ezfio.set_ao_basis_ao_normalized(ao_normalized);
Ezfio.set_ao_basis_primitives_normalized(primitives_normalized);
let ao_coef =
Array.to_list ao_coef
@ -233,6 +259,8 @@ end = struct
ao_coef = read_ao_coef () ;
ao_expo = read_ao_expo () ;
ao_cartesian = read_ao_cartesian () ;
ao_normalized = read_ao_normalized () ;
primitives_normalized = read_primitives_normalized () ;
}
in
to_md5 result
@ -340,7 +368,10 @@ end = struct
in
{ ao_basis = name ;
ao_num ; ao_prim_num ; ao_prim_num_max ; ao_nucl ;
ao_power ; ao_coef ; ao_expo ; ao_cartesian }
ao_power ; ao_coef ; ao_expo ; ao_cartesian ;
ao_normalized = bool_of_string @@ get_default "ao_normalized";
primitives_normalized = bool_of_string @@ get_default "primitives_normalized";
}
;;
let reorder b =
@ -394,6 +425,14 @@ Cartesian coordinates (6d,10f,...) ::
ao_cartesian = %s
Use normalized primitive functions ::
primitives_normalized = %s
Use normalized basis functions ::
ao_normalized = %s
Basis set (read-only) ::
%s
@ -407,6 +446,8 @@ Basis set (read-only) ::
" (AO_basis_name.to_string b.ao_basis)
(string_of_bool b.ao_cartesian)
(string_of_bool b.primitives_normalized)
(string_of_bool b.ao_normalized)
(Basis.to_string short_basis
|> String_ext.split ~on:'\n'
|> List.map (fun x-> " "^x)
@ -434,16 +475,18 @@ Basis set (read-only) ::
let to_string b =
Printf.sprintf "
ao_basis = %s
ao_num = %s
ao_prim_num = %s
ao_prim_num_max = %s
ao_nucl = %s
ao_power = %s
ao_coef = %s
ao_expo = %s
ao_cartesian = %s
md5 = %s
ao_basis = %s
ao_num = %s
ao_prim_num = %s
ao_prim_num_max = %s
ao_nucl = %s
ao_power = %s
ao_coef = %s
ao_expo = %s
ao_cartesian = %s
ao_normalized = %s
primitives_normalized = %s
md5 = %s
"
(AO_basis_name.to_string b.ao_basis)
(AO_number.to_string b.ao_num)
@ -459,6 +502,8 @@ md5 = %s
(b.ao_expo |> Array.to_list |> List.map AO_expo.to_string
|> String.concat ", ")
(b.ao_cartesian |> string_of_bool)
(b.ao_normalized |> string_of_bool)
(b.primitives_normalized |> string_of_bool)
(to_md5 b |> MD5.to_string )
;;

12
src/ao_basis/EZFIO.cfg
View File

@ -55,3 +55,15 @@ doc: If |true|, use |AOs| in Cartesian coordinates (6d,10f,...)
interface: ezfio, provider
default: false
[ao_normalized]
type: logical
doc: Use normalized basis functions
interface: ezfio, provider
default: true
[primitives_normalized]
type: logical
doc: Use normalized primitive functions
interface: ezfio, provider
default: true

37
src/ao_basis/aos.irp.f
View File

@ -20,25 +20,38 @@ END_PROVIDER
C_A(2) = 0.d0
C_A(3) = 0.d0
ao_coef_normalized = 0.d0
do i=1,ao_num
powA(1) = ao_power(i,1)
powA(2) = ao_power(i,2)
powA(3) = ao_power(i,3)
do j=1,ao_prim_num(i)
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm)
enddo
! Normalization of the primitives
if (primitives_normalized) then
do j=1,ao_prim_num(i)
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm)
enddo
else
do j=1,ao_prim_num(i)
ao_coef_normalized(i,j) = ao_coef(i,j)
enddo
endif
! Normalization of the contracted basis functions
norm = 0.d0
do j=1,ao_prim_num(i)
do k=1,ao_prim_num(i)
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
enddo
enddo
ao_coef_normalization_factor(i) = 1.d0/sqrt(norm)
if (ao_normalized) then
norm = 0.d0
do j=1,ao_prim_num(i)
do k=1,ao_prim_num(i)
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
enddo
enddo
ao_coef_normalization_factor(i) = 1.d0/sqrt(norm)
else
ao_coef_normalization_factor(i) = 1.d0
endif
enddo
END_PROVIDER

13
src/cipsi/selection.irp.f
View File

@ -22,14 +22,14 @@ END_PROVIDER
subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
implicit none
BEGIN_DOC
! Updates the rPT2- and Variance- matching weights.
! Updates the PT2- and Variance- matching weights.
END_DOC
integer, intent(in) :: N_st
double precision, intent(in) :: pt2(N_st)
double precision, intent(in) :: variance(N_st)
double precision, intent(in) :: norm(N_st)
double precision :: avg, rpt2(N_st), element, dt, x
double precision :: avg, pt2_rpt2(N_st), element, dt, x
integer :: k
integer, save :: i_iter=0
integer, parameter :: i_itermax = 1
@ -49,12 +49,13 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
dt = 1.0d0
do k=1,N_st
rpt2(k) = pt2(k)/(1.d0 + norm(k))
! PT2 + rPT2
pt2_rpt2(k) = pt2(k)* (1.d0 + 1.d0/(1.d0 + norm(k)))
enddo
avg = sum(rpt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero
avg = sum(pt2_rpt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero
do k=1,N_st
element = exp(dt*(rpt2(k)/avg -1.d0))
element = exp(dt*(pt2_rpt2(k)/avg -1.d0))
element = min(2.0d0 , element)
element = max(0.5d0 , element)
memo_pt2(k,i_iter) = element
@ -71,7 +72,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
enddo
threshold_davidson_pt2 = min(1.d-6, &
max(threshold_davidson, 1.e-1 * PT2_relative_error * minval(abs(rpt2(1:N_states)))) )
max(threshold_davidson, 1.e-1 * PT2_relative_error * minval(abs(pt2(1:N_states)))) )
SOFT_TOUCH pt2_match_weight variance_match_weight threshold_davidson_pt2
end