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qmcchem
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Changed norm of MOs when the fitcusp is used

This commit is contained in:
Anthony Scemama 2016-03-17 15:41:47 +01:00
parent caf22663b5
commit 194b1f750c
10 changed files with 208 additions and 96 deletions
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3
ezfio_config/qmc.config
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@ -33,7 +33,6 @@ nuclei
nucl_label character*(32) (nuclei_nucl_num) nucl_label character*(32) (nuclei_nucl_num)
nucl_charge real (nuclei_nucl_num) nucl_charge real (nuclei_nucl_num)
nucl_coord real (nuclei_nucl_num,3) nucl_coord real (nuclei_nucl_num,3)
nucl_fitcusp_radius real (nuclei_nucl_num)
spindeterminants spindeterminants
n_det_alpha integer n_det_alpha integer
@ -55,7 +54,7 @@ simulation
equilibration logical equilibration logical
http_server character*(128) http_server character*(128)
do_jast logical do_jast logical
do_nucl_fitcusp logical nucl_fitcusp_factor real
method character*(32) method character*(32)
block_time integer block_time integer
sampling character*(32) sampling character*(32)

22
ocaml/Default.ml
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@ -1,23 +1,29 @@
open Core.Std;; open Core.Std;;
let simulation_do_nucl_fitcusp = lazy( let simulation_nucl_fitcusp_factor = lazy(
if (not (Ezfio.has_pseudo_do_pseudo ())) then let default =
not (Ezfio.get_pseudo_do_pseudo ()) 0.5
in
if (Ezfio.has_pseudo_do_pseudo ()) then
if (Ezfio.get_pseudo_do_pseudo ()) then
0.
else
default
else else
true default
) )
let electrons_elec_walk_num = lazy ( 30 ) let electrons_elec_walk_num = lazy ( 30 )
let electrons_elec_walk_num_tot = lazy ( 10000 ) let electrons_elec_walk_num_tot = lazy ( 10000 )
let jastrow_jast_type = lazy ( "None" ) let jastrow_jast_type = lazy ( "None" )
let simulation_block_time = lazy ( 30 ) let simulation_block_time = lazy ( 30 )
let simulation_ci_threshold = lazy ( 1.e-8 ) let simulation_ci_threshold = lazy ( 1.e-8 )
let simulation_method = lazy ( "VMC" ) let simulation_method = lazy ( "VMC" )
let simulation_sampling = lazy ( "Langevin" ) let simulation_sampling = lazy ( "Langevin" )
let simulation_stop_time = lazy ( 3600 ) let simulation_stop_time = lazy ( 3600 )
let simulation_time_step = lazy ( 0.15 ) let simulation_time_step = lazy ( 0.15 )
let simulation_srmc_projection_time = lazy ( 1. ) let simulation_srmc_projection_time = lazy ( 1. )
let reset_defaults () = let reset_defaults () =
List.iter ~f:(fun x -> Sys.remove ( (Lazy.force Qputils.ezfio_filename) ^ x)) List.iter ~f:(fun x -> Sys.remove ( (Lazy.force Qputils.ezfio_filename) ^ x))
@ -26,9 +32,9 @@ let reset_defaults () =
"/jastrow/jast_type" ; "/jastrow/jast_type" ;
"/simulation/block_time" ; "/simulation/block_time" ;
"/simulation/ci_threshold" ; "/simulation/ci_threshold" ;
"/simulation/do_nucl_fitcusp" ;
"/simulation/method" ; "/simulation/method" ;
"/simulation/sampling" ; "/simulation/sampling" ;
"/simulation/stop_time" ; "/simulation/stop_time" ;
"/simulation/time_step" ] "/simulation/time_step" ;
"/simulation/nucl_fitcusp_factor" ]

96
ocaml/Input.ml
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@ -66,81 +66,69 @@ end = struct
end end
module Fitcusp : sig
type t = bool
module Fitcusp_factor : sig
type t = float
val doc : string val doc : string
val read : unit -> t val read : unit -> t
val write : t -> unit val write : t -> unit
val to_bool : t -> bool val to_float : t -> float
val of_bool : bool -> t val of_float : float -> t
val to_int : t -> int
val of_int : int -> t
val to_string : t -> string val to_string : t -> string
val of_string : string -> t val of_string : string -> t
end = struct end = struct
type t = bool type t = float
let doc = "Correct wave function to verify electron-nucleus cusp condition" let doc = "Correct wave function to verify electron-nucleus cusp condition.
Fit is done for r < r_c(f) where r_c(f) = (1s orbital radius) x f. Value of f"
let of_bool x = x let of_float x =
if (x < 0.) then
failwith "Fitcusp_factor should be >= 0.";
if (x > 10.) then
failwith "Fitcusp_factor is too large.";
x
let to_bool x = x let to_float x = x
let read () = let read () =
let _ = ignore @@
Lazy.force Qputils.ezfio_filename Lazy.force Qputils.ezfio_filename ;
in if (not (Ezfio.has_simulation_nucl_fitcusp_factor ())) then
if (not (Ezfio.has_simulation_do_nucl_fitcusp ())) then begin
Lazy.force Default.simulation_do_nucl_fitcusp let factor =
|> Ezfio.set_simulation_do_nucl_fitcusp ; Lazy.force Default.simulation_nucl_fitcusp_factor ;
Ezfio.get_simulation_do_nucl_fitcusp () in
|> of_bool Ezfio.set_simulation_nucl_fitcusp_factor factor
end ;
Ezfio.get_simulation_nucl_fitcusp_factor ()
|> of_float
let write t = let write t =
let _ = let _ =
Lazy.force Qputils.ezfio_filename Lazy.force Qputils.ezfio_filename
in in
let () = to_float t
match (Pseudo.read () |> Pseudo.to_bool, to_bool t) with |> Ezfio.set_simulation_nucl_fitcusp_factor
| (true, true) -> failwith "Pseudopotentials and Fitcusp are incompatible"
| _ -> ()
in
to_bool t
|> Ezfio.set_simulation_do_nucl_fitcusp
let to_string t = let to_string t =
to_bool t to_float t
|> Bool.to_string |> Float.to_string
let of_string t = let of_string t =
try try
String.lowercase t Float.of_string t
|> Bool.of_string |> of_float
|> of_bool
with with
| Invalid_argument msg -> failwith msg | Invalid_argument msg -> failwith msg
let to_int t =
let t =
to_bool t
in
if t then 1
else 0
let of_int = function
| 0 -> false
| 1 -> true
| _ -> failwith "Expected 0 or 1"
end end
module Block_time : sig module Block_time : sig
@ -855,8 +843,6 @@ let validate () =
Time_step.read () Time_step.read ()
and jast_type = and jast_type =
Jastrow_type.read () Jastrow_type.read ()
and do_fitcusp =
Fitcusp.read ()
and do_pseudo = and do_pseudo =
Pseudo.read () Pseudo.read ()
in in
@ -915,13 +901,23 @@ let validate () =
| _ -> () | _ -> ()
in in
(* Fitcusp is not recommended with pseudo *) (* Fitcusp is incompatible with pseudo *)
let () = let () =
match (Pseudo.to_bool do_pseudo, Fitcusp.to_bool do_fitcusp) with let f =
| (true, true) -> warn "Fitcusp is incompatible with Pseudopotentials" Fitcusp_factor.read ()
|> Fitcusp_factor.to_float
in
match (Pseudo.to_bool do_pseudo, f > 0.) with
| (true, true) ->
begin
warn "Electron-nucleus cusp fitting is incompatible with Pseudopotentials.";
Fitcusp_factor.of_float 0.
|> Fitcusp_factor.write
end
| _ -> () | _ -> ()
in in
(* Other Checks *) (* Other Checks *)
let () = let () =
let _ = let _ =

3
ocaml/Md5.ml
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@ -37,10 +37,9 @@ let files_to_track = [
"mo_basis/mo_tot_num" ; "mo_basis/mo_tot_num" ;
"nuclei/nucl_charge.gz" ; "nuclei/nucl_charge.gz" ;
"nuclei/nucl_coord.gz" ; "nuclei/nucl_coord.gz" ;
"nuclei/nucl_fitcusp_radius.gz" ;
"nuclei/nucl_num" ; "nuclei/nucl_num" ;
"simulation/ci_threshold" ; "simulation/ci_threshold" ;
"simulation/do_nucl_fitcusp" ; "simulation/nucl_fitcusp_factor" ;
"simulation/jast_a_up_dn" ; "simulation/jast_a_up_dn" ;
"simulation/jast_a_up_up" ; "simulation/jast_a_up_up" ;
"simulation/jast_b_up_dn" ; "simulation/jast_b_up_dn" ;

40
ocaml/Qmcchem_edit.ml
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@ -20,7 +20,7 @@ type field =
| Walk_num | Walk_num
| Walk_num_tot | Walk_num_tot
| Stop_time | Stop_time
| Fitcusp | Fitcusp_factor
| Method | Method
| Sampling | Sampling
| Ref_energy | Ref_energy
@ -54,8 +54,8 @@ let get field =
option_to_string Walk_num_tot.read Walk_num_tot.to_string Walk_num_tot.doc option_to_string Walk_num_tot.read Walk_num_tot.to_string Walk_num_tot.doc
| Stop_time -> | Stop_time ->
option_to_string Stop_time.read Stop_time.to_string Stop_time.doc option_to_string Stop_time.read Stop_time.to_string Stop_time.doc
| Fitcusp -> | Fitcusp_factor ->
option_to_string Fitcusp.read Fitcusp.to_string Fitcusp.doc option_to_string Fitcusp_factor.read Fitcusp_factor.to_string Fitcusp_factor.doc
| Method -> | Method ->
option_to_string Method.read Method.to_string Method.doc option_to_string Method.read Method.to_string Method.doc
| Sampling -> | Sampling ->
@ -130,19 +130,19 @@ let run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
in (); in ();
in in
handle_option Input.Ref_energy.(of_float , write) e; handle_option Input.Ref_energy.(of_float , write) e;
handle_option Input.Jastrow_type.(of_string, write) j; handle_option Input.Jastrow_type.(of_string, write) j;
handle_option Input.Block_time.(of_int , write) l; handle_option Input.Block_time.(of_int , write) l;
handle_option Input.Method.(of_string, write) m; handle_option Input.Method.(of_string, write) m;
handle_option Input.Stop_time.(of_int , write) t; handle_option Input.Stop_time.(of_int , write) t;
handle_option Input.Sampling.(of_string, write) s; handle_option Input.Sampling.(of_string, write) s;
handle_option Input.Fitcusp.(of_int , write) f; handle_option Input.Fitcusp_factor.(of_float , write) f;
handle_option Input.Time_step.(of_float , write) ts; handle_option Input.Time_step.(of_float , write) ts;
handle_option Input.Walk_num.(of_int , write) w; handle_option Input.Walk_num.(of_int , write) w;
handle_option Input.Walk_num_tot.(of_int , write) wt; handle_option Input.Walk_num_tot.(of_int , write) wt;
handle_option Input.CI_threshold.(of_float , write) n; handle_option Input.CI_threshold.(of_float , write) n;
handle_option Input.SRMC_projection_time.(of_float , write) p; handle_option Input.SRMC_projection_time.(of_float , write) p;
let fields = let fields =
[ [
@ -155,7 +155,7 @@ let run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
Ref_energy ; Ref_energy ;
Walk_num ; Walk_num ;
Walk_num_tot ; Walk_num_tot ;
Fitcusp ; Fitcusp_factor ;
CI_threshold ; CI_threshold ;
Jastrow_type ; Jastrow_type ;
Properties ; Properties ;
@ -214,7 +214,7 @@ let run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
begin begin
match f with match f with
| Stop_time -> Stop_time.(of_string s |> write) | Stop_time -> Stop_time.(of_string s |> write)
| Fitcusp -> Fitcusp.(of_string s |> write) | Fitcusp_factor -> Fitcusp_factor.(of_string s |> write)
| Block_time -> Block_time.(of_string s |> write) | Block_time -> Block_time.(of_string s |> write)
| Method -> Method.(of_string s |> write) | Method -> Method.(of_string s |> write)
| Ref_energy -> Ref_energy.(of_string s |> write) | Ref_energy -> Ref_energy.(of_string s |> write)
@ -271,8 +271,8 @@ let spec =
empty empty
+> flag "c" no_arg +> flag "c" no_arg
~doc:(" Clear blocks") ~doc:(" Clear blocks")
+> flag "f" (optional int) +> flag "f" (optional float)
~doc:("0|1 "^Input.Fitcusp.doc) ~doc:("float "^Input.Fitcusp_factor.doc)
+> flag "t" (optional int) +> flag "t" (optional int)
~doc:("seconds "^Input.Stop_time.doc) ~doc:("seconds "^Input.Stop_time.doc)
+> flag "l" (optional int) +> flag "l" (optional int)

1
src/AO/ao_full.irp.f
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@ -73,6 +73,7 @@ BEGIN_PROVIDER [ logical, primitives_reduced ]
PROVIDE ao_power PROVIDE ao_power
PROVIDE ao_coef PROVIDE ao_coef
PROVIDE ao_nucl PROVIDE ao_nucl
PROVIDE mo_fitcusp_normalization_before
do i=1,ao_num do i=1,ao_num
if (ao_oned_p(i) /= 0.) then if (ao_oned_p(i) /= 0.) then
l=ao_power(i,1)+ao_power(i,2)+ao_power(i,3) l=ao_power(i,1)+ao_power(i,2)+ao_power(i,3)

3
src/ezfio_interface.irp.f
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@ -6,7 +6,6 @@ data = [ \
("nuclei_nucl_num" , "integer" , "" ), ("nuclei_nucl_num" , "integer" , "" ),
("nuclei_nucl_charge" , "real" , "(nucl_num)" ), ("nuclei_nucl_charge" , "real" , "(nucl_num)" ),
("nuclei_nucl_coord" , "real" , "(nucl_num,3)" ), ("nuclei_nucl_coord" , "real" , "(nucl_num,3)" ),
("nuclei_nucl_fitcusp_radius" , "real" , "(nucl_num)" ),
("mo_basis_mo_coef" , "real" , "(ao_num,mo_tot_num)" ), ("mo_basis_mo_coef" , "real" , "(ao_num,mo_tot_num)" ),
("electrons_elec_fitcusp_radius" , "real" , "" ), ("electrons_elec_fitcusp_radius" , "real" , "" ),
("electrons_elec_alpha_num" , "integer" , "" ), ("electrons_elec_alpha_num" , "integer" , "" ),
@ -38,9 +37,9 @@ data = [ \
("simulation_time_step" , "real" , "" ), ("simulation_time_step" , "real" , "" ),
("simulation_srmc_projection_time" , "real" , "" ), ("simulation_srmc_projection_time" , "real" , "" ),
("simulation_method" , "character*(32)", "" ), ("simulation_method" , "character*(32)", "" ),
("simulation_nucl_fitcusp_factor" , "real" , "" ),
("simulation_save_data" , "logical" , "" ), ("simulation_save_data" , "logical" , "" ),
("simulation_print_level" , "integer" , "" ), ("simulation_print_level" , "integer" , "" ),
("simulation_do_nucl_fitcusp" , "logical" , "" ),
("simulation_sampling" , "character*(32)", "" ), ("simulation_sampling" , "character*(32)", "" ),
("simulation_ci_threshold" , "double precision" , "" ), ("simulation_ci_threshold" , "double precision" , "" ),
("simulation_http_server" , "character*(128)", "" ), ("simulation_http_server" , "character*(128)", "" ),

104
src/mo.irp.f
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@ -47,6 +47,7 @@ END_PROVIDER
END_DOC END_DOC
mo_scale = 1.d0/(0.4d0*log(float(elec_num+1))) mo_scale = 1.d0/(0.4d0*log(float(elec_num+1)))
mo_norm = mo_scale*mo_scale mo_norm = mo_scale*mo_scale
END_PROVIDER END_PROVIDER
@ -273,6 +274,15 @@ END_PROVIDER
enddo enddo
endif endif
do i=1,mo_num
do j=1,elec_num
mo_value_transp(i,j) *= mo_cusp_rescale(i)
mo_grad_transp_x(i,j) *= mo_cusp_rescale(i)
mo_grad_transp_y(i,j) *= mo_cusp_rescale(i)
mo_grad_transp_z(i,j) *= mo_cusp_rescale(i)
mo_lapl_transp(i,j) *= mo_cusp_rescale(i)
enddo
enddo
END_PROVIDER END_PROVIDER
@ -401,6 +411,7 @@ BEGIN_PROVIDER [ double precision , mo_value_at_nucl, (mo_num_8,nucl_num) ]
integer :: i, j, k, l integer :: i, j, k, l
real :: ao_value_at_nucl_no_S(ao_num) real :: ao_value_at_nucl_no_S(ao_num)
PROVIDE mo_fitcusp_normalization_before
do k=1,nucl_num do k=1,nucl_num
point(1) = nucl_coord(k,1) point(1) = nucl_coord(k,1)
point(2) = nucl_coord(k,2) point(2) = nucl_coord(k,2)
@ -466,6 +477,99 @@ END_PROVIDER
FREE ao_value_p ao_grad_p ao_lapl_p ao_axis_grad_p ao_oned_grad_p ao_oned_prim_grad_p ao_oned_lapl_p ao_axis_lapl_p ao_oned_prim_lapl_p ao_oned_p ao_oned_prim_p ao_axis_p ao_axis_power_p FREE ao_value_p ao_grad_p ao_lapl_p ao_axis_grad_p ao_oned_grad_p ao_oned_prim_grad_p ao_oned_lapl_p ao_axis_lapl_p ao_oned_prim_lapl_p ao_oned_p ao_oned_prim_p ao_axis_p ao_axis_power_p
SOFT_TOUCH point SOFT_TOUCH point
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_fitcusp_normalization_before, (mo_tot_num) ]
implicit none
BEGIN_DOC
! Renormalization factor of MOs due to cusp fitting
END_DOC
include 'constants.F'
integer :: i,j,k,l
double precision :: dr, r, f, t
integer, save :: ifirst = 0
if (ifirst == 0) then
ifirst = 1
mo_fitcusp_normalization_before = 0.d0
do k=1,nucl_num
dr = nucl_fitcusp_radius(k)*1.d-2
point(1) = nucl_coord(k,1)
point(2) = nucl_coord(k,2)
point(3) = nucl_coord(k,3)-dr
do l=1,101
r = point(3) + dr
point(3) = r
TOUCH point
f = dfour_pi*r*r*dr
do i=1,mo_tot_num
mo_fitcusp_normalization_before(i) += f*mo_value_p(i)**2
enddo
enddo
enddo
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_fitcusp_normalization_after, (mo_tot_num) ]
implicit none
BEGIN_DOC
! Renormalization factor of MOs due to cusp fitting
END_DOC
include 'constants.F'
integer :: i,j,k,l
double precision :: dr, r, f, t, t2
integer, save :: ifirst = 0
PROVIDE primitives_reduced
if (ifirst == 0) then
ifirst = 1
mo_fitcusp_normalization_after = 0.d0
do k=1,nucl_num
dr = nucl_fitcusp_radius(k)*1.d-2
point(1) = nucl_coord(k,1)
point(2) = nucl_coord(k,2)
point(3) = nucl_coord(k,3)- dr
do l=1,101
point(3) = point(3)+ dr
TOUCH point nucl_fitcusp_param primitives_reduced mo_coef
r = point(3)
f = dfour_pi*r*r*dr
do i=1,mo_tot_num
t = 0.d0
do j=1,ao_num
if ( (ao_nucl(j) /= k).or.(ao_power(j,4) > 0) ) then
t = t + mo_coef(j,i) * ao_value_p(j)
endif
enddo
t = t + nucl_fitcusp_param(1,i,k) + &
r * (nucl_fitcusp_param(2,i,k) + &
r * (nucl_fitcusp_param(3,i,k) + &
r * nucl_fitcusp_param(4,i,k) ))
mo_fitcusp_normalization_after(i) += t*t*f
enddo
enddo
enddo
endif
END_PROVIDER
BEGIN_PROVIDER [ real, mo_cusp_rescale, (mo_tot_num) ]
implicit none
BEGIN_DOC
! Rescaling coefficient to normalize MOs after applying fitcusp
END_DOC
integer :: i
if (do_nucl_fitcusp) then
do i=1,mo_tot_num
! mo_cusp_rescale(i) = dsqrt(mo_fitcusp_normalization_before(i) / mo_fitcusp_normalization_after(i))
mo_cusp_rescale(i) = 1.d0/dsqrt(1.d0 - mo_fitcusp_normalization_before(i) + mo_fitcusp_normalization_after(i))
enddo
else
mo_cusp_rescale = 1.d0
endif
END_PROVIDER END_PROVIDER

11
src/nuclei.irp.f
View File

@ -125,17 +125,20 @@ BEGIN_PROVIDER [ real, nucl_fitcusp_radius, (nucl_num) ]
BEGIN_DOC BEGIN_DOC
! Distance threshold for the fit ! Distance threshold for the fit
END_DOC END_DOC
real :: def(nucl_num) real :: def(nucl_num), factor
integer :: k integer :: k
real, parameter :: a = 1.74891
real, parameter :: b = 0.126057
if (.not.do_nucl_fitcusp) then if (.not. do_nucl_fitcusp) then
nucl_fitcusp_radius = 0.d0 nucl_fitcusp_radius = 0.d0
return return
endif endif
do k=1,nucl_num do k=1,nucl_num
nucl_fitcusp_radius(k) = .5/nucl_charge(k) nucl_fitcusp_radius(k) = nucl_fitcusp_factor/(a*nucl_charge(k)+b)
enddo enddo
call get_nuclei_nucl_fitcusp_radius(nucl_fitcusp_radius)
! Avoid dummy atoms ! Avoid dummy atoms
do k=1,nucl_num do k=1,nucl_num
if (nucl_charge(k) < 5.d-1) then if (nucl_charge(k) < 5.d-1) then

21
src/simulation.irp.f
View File

@ -250,16 +250,21 @@ BEGIN_PROVIDER [ character*(64), hostname]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ logical, do_nucl_fitcusp ] BEGIN_PROVIDER [ real, nucl_fitcusp_factor ]
implicit none &BEGIN_PROVIDER [ logical, do_nucl_fitcusp ]
BEGIN_DOC implicit none
! If true, do the fit of the electron-nucleus cusp BEGIN_DOC
END_DOC ! The electron-nucleus cusp fitting is done between 0 and r_c,
do_nucl_fitcusp = .True. ! where r_c is chosen as nucl_fitcusp_factor * (radius_of_1s AO)
call get_simulation_do_nucl_fitcusp(do_nucl_fitcusp) END_DOC
call linfo(irp_here,'do_nucl_fitcusp',do_nucl_fitcusp) nucl_fitcusp_factor = 0.
call get_simulation_nucl_fitcusp_factor(nucl_fitcusp_factor)
do_nucl_fitcusp = nucl_fitcusp_factor > 0.
call info(irp_here,'nucl_fitcusp_factor',nucl_fitcusp_factor)
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, vmc_algo ] BEGIN_PROVIDER [ integer, vmc_algo ]
implicit none implicit none