mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 14:01:46 +02:00
Merge branch 'LCPQ-master'
This commit is contained in:
commit
a1367c13bc
@ -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;;
|
||||
|
@ -2,7 +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;
|
1
plugins/read_integral/NEEDED_CHILDREN_MODULES
Normal file
1
plugins/read_integral/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
||||
Integrals_Monoelec Integrals_Bielec
|
30
plugins/read_integral/README.rst
Normal file
30
plugins/read_integral/README.rst
Normal file
@ -0,0 +1,30 @@
|
||||
=============
|
||||
read_integral
|
||||
=============
|
||||
|
||||
Warning: CAN NOT CHANGE THE NUMBER OF MO !
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Integrals_Monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec>`_
|
||||
* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`print_integrals <http://github.com/LCPQ/quantum_package/tree/master/plugins/read_integral/read_integrals_mo.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/read_integral/read_integrals_mo.irp.f#L8>`_
|
||||
Undocumented
|
||||
|
61
plugins/read_integral/print_integrals_mo.irp.f
Normal file
61
plugins/read_integral/print_integrals_mo.irp.f
Normal file
@ -0,0 +1,61 @@
|
||||
program print_integrals
|
||||
implicit none
|
||||
|
||||
integer :: iunit
|
||||
integer :: getunitandopen
|
||||
|
||||
integer ::i,j,k,l
|
||||
double precision :: integral
|
||||
|
||||
iunit = getunitandopen('kinetic_mo','w')
|
||||
do i=1,mo_tot_num
|
||||
do j=1,mo_tot_num
|
||||
write(iunit,*) i,j, mo_kinetic_integral(i,j)
|
||||
enddo
|
||||
enddo
|
||||
close(iunit)
|
||||
|
||||
iunit = getunitandopen('overlap_mo','w')
|
||||
do i=1,mo_tot_num
|
||||
do j=1,mo_tot_num
|
||||
write(iunit,*) i,j, mo_overlap(i,j)
|
||||
enddo
|
||||
enddo
|
||||
close(iunit)
|
||||
|
||||
iunit = getunitandopen('nuclear_mo','w')
|
||||
do i=1,mo_tot_num
|
||||
do j=1,mo_tot_num
|
||||
write(iunit,*) i,j, mo_nucl_elec_integral(i,j)
|
||||
enddo
|
||||
enddo
|
||||
close(iunit)
|
||||
|
||||
!iunit = getunitandopen('pseudo_mo','w')
|
||||
!do i=1,mo_tot_num
|
||||
! do j=1,mo_tot_num
|
||||
! write(iunit,*) i,j, mo_pseudo_integral(i,j)
|
||||
! enddo
|
||||
!enddo
|
||||
!close(iunit)
|
||||
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
iunit = getunitandopen('bielec_mo','w')
|
||||
do l=1,mo_tot_num
|
||||
do k=1,mo_tot_num
|
||||
do j=l,mo_tot_num
|
||||
do i=k,mo_tot_num
|
||||
!if (i>=j) then
|
||||
double precision :: get_mo_bielec_integral
|
||||
integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
if (dabs(integral) > mo_integrals_threshold) then
|
||||
write (iunit,'(4(I5,X),D22.15)') i,j,k,l, integral
|
||||
endif
|
||||
!end if
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
close(iunit)
|
||||
end
|
66
plugins/read_integral/read_integrals_mo.irp.f
Normal file
66
plugins/read_integral/read_integrals_mo.irp.f
Normal file
@ -0,0 +1,66 @@
|
||||
program print_integrals
|
||||
call run
|
||||
end
|
||||
|
||||
subroutine run
|
||||
use map_module
|
||||
implicit none
|
||||
|
||||
integer :: iunit
|
||||
integer :: getunitandopen
|
||||
|
||||
integer ::i,j,k,l
|
||||
double precision :: integral
|
||||
double precision, allocatable :: A(:,:)
|
||||
|
||||
integer :: n_integrals
|
||||
integer(key_kind), allocatable :: buffer_i(:)
|
||||
real(integral_kind), allocatable :: buffer_values(:)
|
||||
integer(key_kind) :: key
|
||||
|
||||
call ezfio_set_mo_basis_mo_tot_num(mo_tot_num)
|
||||
|
||||
allocate (A(mo_tot_num_align,mo_tot_num))
|
||||
|
||||
iunit = getunitandopen('kinetic_mo','r')
|
||||
do
|
||||
read (iunit,*,end=10) i,j, integral
|
||||
A(i,j) = integral
|
||||
enddo
|
||||
10 continue
|
||||
close(iunit)
|
||||
call write_one_e_integrals('mo_kinetic_integral', A, size(A,1), size(A,2))
|
||||
|
||||
|
||||
iunit = getunitandopen('nuclear_mo','r')
|
||||
do
|
||||
read (iunit,*,end=12) i,j, integral
|
||||
A(i,j) = integral
|
||||
enddo
|
||||
12 continue
|
||||
close(iunit)
|
||||
call write_one_e_integrals('mo_ne_integral', A, size(A,1), size(A,2))
|
||||
|
||||
call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("Read")
|
||||
|
||||
allocate(buffer_i(mo_tot_num**4), buffer_values(mo_tot_num**4))
|
||||
|
||||
iunit = getunitandopen('bielec_mo','r')
|
||||
n_integrals=0
|
||||
do
|
||||
read (iunit,*,end=13) i,j,k,l, integral
|
||||
n_integrals += 1
|
||||
call bielec_integrals_index(i, j, k, l, buffer_i(n_integrals) )
|
||||
buffer_values(n_integrals) = integral
|
||||
enddo
|
||||
13 continue
|
||||
close(iunit)
|
||||
|
||||
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_values)
|
||||
|
||||
call map_sort(mo_integrals_map)
|
||||
|
||||
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
|
||||
call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read")
|
||||
|
||||
end
|
0
plugins/read_integral/tree_dependency.png
Normal file
0
plugins/read_integral/tree_dependency.png
Normal file
@ -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}
|
||||
|
@ -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
|
||||
|
@ -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)
|
||||
|
Loading…
Reference in New Issue
Block a user