mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
Merge branch 'LCPQ-master'
This commit is contained in:
commit
a1367c13bc
@ -7,5 +7,5 @@ include Input_bitmasks;;
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include Input_determinants_by_hand;;
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include Input_determinants_by_hand;;
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include Input_electrons;;
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include Input_electrons;;
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include Input_mo_basis;;
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include Input_mo_basis;;
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include Input_nuclei;;
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include Input_nuclei_by_hand;;
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include Input_auto_generated;;
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include Input_auto_generated;;
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@ -2,7 +2,7 @@ open Qptypes;;
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open Qputils;;
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open Qputils;;
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open Core.Std;;
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open Core.Std;;
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module Nuclei : sig
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module Nuclei_by_hand : sig
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type t =
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type t =
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{ nucl_num : Nucl_number.t ;
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{ nucl_num : Nucl_number.t ;
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nucl_label : Element.t array;
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nucl_label : Element.t array;
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1
plugins/read_integral/NEEDED_CHILDREN_MODULES
Normal file
1
plugins/read_integral/NEEDED_CHILDREN_MODULES
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@ -0,0 +1 @@
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Integrals_Monoelec Integrals_Bielec
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30
plugins/read_integral/README.rst
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30
plugins/read_integral/README.rst
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@ -0,0 +1,30 @@
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=============
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read_integral
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=============
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Warning: CAN NOT CHANGE THE NUMBER OF MO !
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Integrals_Monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec>`_
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* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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`print_integrals <http://github.com/LCPQ/quantum_package/tree/master/plugins/read_integral/read_integrals_mo.irp.f#L1>`_
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Undocumented
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`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/read_integral/read_integrals_mo.irp.f#L8>`_
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Undocumented
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61
plugins/read_integral/print_integrals_mo.irp.f
Normal file
61
plugins/read_integral/print_integrals_mo.irp.f
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@ -0,0 +1,61 @@
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program print_integrals
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implicit none
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integer :: iunit
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integer :: getunitandopen
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integer ::i,j,k,l
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double precision :: integral
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iunit = getunitandopen('kinetic_mo','w')
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do i=1,mo_tot_num
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do j=1,mo_tot_num
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write(iunit,*) i,j, mo_kinetic_integral(i,j)
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enddo
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enddo
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close(iunit)
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iunit = getunitandopen('overlap_mo','w')
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do i=1,mo_tot_num
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do j=1,mo_tot_num
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write(iunit,*) i,j, mo_overlap(i,j)
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enddo
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enddo
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close(iunit)
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iunit = getunitandopen('nuclear_mo','w')
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do i=1,mo_tot_num
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do j=1,mo_tot_num
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write(iunit,*) i,j, mo_nucl_elec_integral(i,j)
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enddo
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enddo
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close(iunit)
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!iunit = getunitandopen('pseudo_mo','w')
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!do i=1,mo_tot_num
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! do j=1,mo_tot_num
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! write(iunit,*) i,j, mo_pseudo_integral(i,j)
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! enddo
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!enddo
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!close(iunit)
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PROVIDE mo_bielec_integrals_in_map
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iunit = getunitandopen('bielec_mo','w')
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do l=1,mo_tot_num
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do k=1,mo_tot_num
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do j=l,mo_tot_num
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do i=k,mo_tot_num
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!if (i>=j) then
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double precision :: get_mo_bielec_integral
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integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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if (dabs(integral) > mo_integrals_threshold) then
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write (iunit,'(4(I5,X),D22.15)') i,j,k,l, integral
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endif
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!end if
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enddo
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enddo
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enddo
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enddo
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close(iunit)
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end
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66
plugins/read_integral/read_integrals_mo.irp.f
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66
plugins/read_integral/read_integrals_mo.irp.f
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@ -0,0 +1,66 @@
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program print_integrals
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call run
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end
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subroutine run
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use map_module
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implicit none
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integer :: iunit
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integer :: getunitandopen
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integer ::i,j,k,l
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double precision :: integral
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double precision, allocatable :: A(:,:)
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integer :: n_integrals
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integer(key_kind), allocatable :: buffer_i(:)
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real(integral_kind), allocatable :: buffer_values(:)
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integer(key_kind) :: key
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call ezfio_set_mo_basis_mo_tot_num(mo_tot_num)
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allocate (A(mo_tot_num_align,mo_tot_num))
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iunit = getunitandopen('kinetic_mo','r')
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do
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read (iunit,*,end=10) i,j, integral
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A(i,j) = integral
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enddo
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10 continue
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close(iunit)
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call write_one_e_integrals('mo_kinetic_integral', A, size(A,1), size(A,2))
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iunit = getunitandopen('nuclear_mo','r')
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do
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read (iunit,*,end=12) i,j, integral
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A(i,j) = integral
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enddo
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12 continue
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close(iunit)
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call write_one_e_integrals('mo_ne_integral', A, size(A,1), size(A,2))
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call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("Read")
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allocate(buffer_i(mo_tot_num**4), buffer_values(mo_tot_num**4))
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iunit = getunitandopen('bielec_mo','r')
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n_integrals=0
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do
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read (iunit,*,end=13) i,j,k,l, integral
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n_integrals += 1
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call bielec_integrals_index(i, j, k, l, buffer_i(n_integrals) )
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buffer_values(n_integrals) = integral
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enddo
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13 continue
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close(iunit)
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call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_values)
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call map_sort(mo_integrals_map)
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call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
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call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read")
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end
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0
plugins/read_integral/tree_dependency.png
Normal file
0
plugins/read_integral/tree_dependency.png
Normal file
@ -20,7 +20,7 @@ type keyword =
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| Determinants_by_hand
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| Determinants_by_hand
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| Electrons
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| Electrons
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| Mo_basis
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| Mo_basis
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| Nuclei
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| Nuclei_by_hand
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{keywords}
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{keywords}
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@ -30,7 +30,7 @@ let keyword_to_string = function
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| Determinants_by_hand -> "Determinants_by_hand"
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| Determinants_by_hand -> "Determinants_by_hand"
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| Electrons -> "Electrons"
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| Electrons -> "Electrons"
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| Mo_basis -> "MO basis"
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| Mo_basis -> "MO basis"
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| Nuclei -> "Molecule"
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| Nuclei_by_hand -> "Molecule"
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{keywords_to_string}
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{keywords_to_string}
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@ -74,8 +74,8 @@ let get s =
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f Mo_basis.(read, to_rst)
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f Mo_basis.(read, to_rst)
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| Electrons ->
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| Electrons ->
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f Electrons.(read, to_rst)
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f Electrons.(read, to_rst)
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| Nuclei ->
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| Nuclei_by_hand ->
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f Nuclei.(read, to_rst)
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f Nuclei_by_hand.(read, to_rst)
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| Ao_basis ->
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| Ao_basis ->
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f Ao_basis.(read, to_rst)
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f Ao_basis.(read, to_rst)
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| Determinants_by_hand ->
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| Determinants_by_hand ->
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@ -121,7 +121,7 @@ let set str s =
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{write}
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{write}
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| Electrons -> write Electrons.(of_rst, write) s
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| Electrons -> write Electrons.(of_rst, write) s
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| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s
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| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s
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| Nuclei -> write Nuclei.(of_rst, write) s
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| Nuclei_by_hand -> write Nuclei_by_hand.(of_rst, write) s
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| Ao_basis -> () (* TODO *)
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| Ao_basis -> () (* TODO *)
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| Mo_basis -> () (* TODO *)
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| Mo_basis -> () (* TODO *)
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end
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end
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@ -184,7 +184,7 @@ let run check_only ?ndet ?state ezfio_filename =
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*)
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*)
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let tasks = [
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let tasks = [
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Nuclei ;
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Nuclei_by_hand ;
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Ao_basis;
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Ao_basis;
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Electrons ;
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Electrons ;
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{tasks}
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{tasks}
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@ -20,3 +20,14 @@ doc: Nuclear coordinates in the format (:, {x,y,z})
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type: double precision
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type: double precision
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size: (nuclei.nucl_num,3)
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size: (nuclei.nucl_num,3)
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interface: ezfio
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interface: ezfio
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[disk_access_nuclear_repulsion]
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doc: Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]
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type: Disk_access
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interface: ezfio,provider,ocaml
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default: None
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[nuclear_repulsion]
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doc: Nuclear repulsion (Computed automaticaly or Read in the EZFIO)
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type:double precision
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interface: ezfio
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@ -141,32 +141,51 @@ BEGIN_PROVIDER [ double precision, positive_charge_barycentre,(3)]
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enddo
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enddo
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
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BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Nuclear repulsion energy
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! Nuclear repulsion energy
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END_DOC
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END_DOC
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integer :: k,l
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double precision :: Z12, r2, x(3)
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IF (disk_access_nuclear_repulsion.EQ.'Read') THEN
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nuclear_repulsion = 0.d0
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print*, 'nuclear_repulsion read from disk'
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do l = 1, nucl_num
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LOGICAL :: has
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do k = 1, nucl_num
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call ezfio_has_nuclei_nuclear_repulsion(has)
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if(k == l) then
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if (has) then
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cycle
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call ezfio_get_nuclei_nuclear_repulsion(nuclear_repulsion)
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endif
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else
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Z12 = nucl_charge(k)*nucl_charge(l)
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print *, 'nuclei/nuclear_repulsion not found in EZFIO file'
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x(1) = nucl_coord(k,1) - nucl_coord(l,1)
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stop 1
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x(2) = nucl_coord(k,2) - nucl_coord(l,2)
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endif
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x(3) = nucl_coord(k,3) - nucl_coord(l,3)
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r2 = x(1)*x(1) + x(2)*x(2) + x(3)*x(3)
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ELSE
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nuclear_repulsion += Z12/dsqrt(r2)
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enddo
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integer :: k,l
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enddo
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double precision :: Z12, r2, x(3)
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nuclear_repulsion *= 0.5d0
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nuclear_repulsion = 0.d0
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do l = 1, nucl_num
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do k = 1, nucl_num
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if(k == l) then
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cycle
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endif
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Z12 = nucl_charge(k)*nucl_charge(l)
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x(1) = nucl_coord(k,1) - nucl_coord(l,1)
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x(2) = nucl_coord(k,2) - nucl_coord(l,2)
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x(3) = nucl_coord(k,3) - nucl_coord(l,3)
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r2 = x(1)*x(1) + x(2)*x(2) + x(3)*x(3)
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nuclear_repulsion += Z12/dsqrt(r2)
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enddo
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enddo
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nuclear_repulsion *= 0.5d0
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END IF
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call write_time(output_Nuclei)
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call write_time(output_Nuclei)
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call write_double(output_Nuclei,nuclear_repulsion, &
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call write_double(output_Nuclei,nuclear_repulsion, &
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'Nuclear repulsion energy')
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'Nuclear repulsion energy')
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IF (disk_access_nuclear_repulsion.EQ.'Write') THEN
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call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
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END IF
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END_PROVIDER
|
END_PROVIDER
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BEGIN_PROVIDER [ character*(128), element_name, (78)]
|
BEGIN_PROVIDER [ character*(128), element_name, (78)]
|
||||||
|
Loading…
Reference in New Issue
Block a user