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Add Read / Write for Nuclear Repulsion (usefull for PBC)

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This commit is contained in:
TApplencourt 2017-05-08 16:27:29 +00:00
parent cd4ea7dd54
commit 414aa32463
5 changed files with 59 additions and 29 deletions
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2
ocaml/Input.ml
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@ -7,5 +7,5 @@ include Input_bitmasks;;
include Input_determinants_by_hand;;
include Input_electrons;;
include Input_mo_basis;;
include Input_nuclei;;
include Input_nuclei_by_hand;;
include Input_auto_generated;;

2
ocaml/Input_nuclei.ml → ocaml/Input_nuclei_by_hand.ml
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@ -2,7 +2,7 @@ open Qptypes;;
open Qputils;;
open Core.Std;;
module Nuclei : sig
module Nuclei_by_hand : sig
type t =
{ nucl_num : Nucl_number.t ;
nucl_label : Element.t array;

12
scripts/ezfio_interface/qp_edit_template
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@ -20,7 +20,7 @@ type keyword =
| Determinants_by_hand
| Electrons
| Mo_basis
| Nuclei
| Nuclei_by_hand
{keywords}
@ -30,7 +30,7 @@ let keyword_to_string = function
| Determinants_by_hand -> "Determinants_by_hand"
| Electrons -> "Electrons"
| Mo_basis -> "MO basis"
| Nuclei -> "Molecule"
| Nuclei_by_hand -> "Molecule"
{keywords_to_string}
@ -74,8 +74,8 @@ let get s =
f Mo_basis.(read, to_rst)
| Electrons ->
f Electrons.(read, to_rst)
| Nuclei ->
f Nuclei.(read, to_rst)
| Nuclei_by_hand ->
f Nuclei_by_hand.(read, to_rst)
| Ao_basis ->
f Ao_basis.(read, to_rst)
| Determinants_by_hand ->
@ -121,7 +121,7 @@ let set str s =
{write}
| Electrons -> write Electrons.(of_rst, write) s
| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s
| Nuclei -> write Nuclei.(of_rst, write) s
| Nuclei_by_hand -> write Nuclei_by_hand.(of_rst, write) s
| Ao_basis -> () (* TODO *)
| Mo_basis -> () (* TODO *)
end
@ -184,7 +184,7 @@ let run check_only ?ndet ?state ezfio_filename =
*)
let tasks = [
Nuclei ;
Nuclei_by_hand ;
Ao_basis;
Electrons ;
{tasks}

13
src/Nuclei/EZFIO.cfg
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@ -19,4 +19,15 @@ interface: ezfio, provider
doc: Nuclear coordinates in the format (:, {x,y,z})
type: double precision
size: (nuclei.nucl_num,3)
interface: ezfio
interface: ezfio
[disk_access_nuclear_repulsion]
doc: Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]
type: Disk_access
interface: ezfio,provider,ocaml
default: None
[nuclear_repulsion]
doc: Nuclear repulsion (Computed automaticaly or Read in the EZFIO)
type:double precision
interface: ezfio

59
src/Nuclei/nuclei.irp.f
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@ -141,34 +141,53 @@ BEGIN_PROVIDER [ double precision, positive_charge_barycentre,(3)]
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
implicit none
BEGIN_DOC
! Nuclear repulsion energy
END_DOC
integer :: k,l
double precision :: Z12, r2, x(3)
nuclear_repulsion = 0.d0
do l = 1, nucl_num
do k = 1, nucl_num
if(k == l) then
cycle
endif
Z12 = nucl_charge(k)*nucl_charge(l)
x(1) = nucl_coord(k,1) - nucl_coord(l,1)
x(2) = nucl_coord(k,2) - nucl_coord(l,2)
x(3) = nucl_coord(k,3) - nucl_coord(l,3)
r2 = x(1)*x(1) + x(2)*x(2) + x(3)*x(3)
nuclear_repulsion += Z12/dsqrt(r2)
enddo
enddo
nuclear_repulsion *= 0.5d0
IF (disk_access_nuclear_repulsion.EQ.'Read') THEN
print*, 'nuclear_repulsion read from disk'
LOGICAL :: has
call ezfio_has_nuclei_nuclear_repulsion(has)
if (has) then
call ezfio_get_nuclei_nuclear_repulsion(nuclear_repulsion)
else
print *, 'nuclei/nuclear_repulsion not found in EZFIO file'
stop 1
endif
ELSE
integer :: k,l
double precision :: Z12, r2, x(3)
nuclear_repulsion = 0.d0
do l = 1, nucl_num
do k = 1, nucl_num
if(k == l) then
cycle
endif
Z12 = nucl_charge(k)*nucl_charge(l)
x(1) = nucl_coord(k,1) - nucl_coord(l,1)
x(2) = nucl_coord(k,2) - nucl_coord(l,2)
x(3) = nucl_coord(k,3) - nucl_coord(l,3)
r2 = x(1)*x(1) + x(2)*x(2) + x(3)*x(3)
nuclear_repulsion += Z12/dsqrt(r2)
enddo
enddo
nuclear_repulsion *= 0.5d0
END IF
call write_time(output_Nuclei)
call write_double(output_Nuclei,nuclear_repulsion, &
'Nuclear repulsion energy')
IF (disk_access_nuclear_repulsion.EQ.'Write') THEN
call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
END IF
END_PROVIDER
BEGIN_PROVIDER [ character*(128), element_name, (78)]
BEGIN_DOC
! Array of the name of element, sorted by nuclear charge (integer)