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Coupling_transform_LSjj3.f90
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Coupling_transform_LSjj3.f90
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!
!***********************************************************************
!
module Coupling_transform_LSjj3
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
!-----------------------------------------------
! M o d u l e s
!-----------------------------------------------
use Coupling_constants
use Coupling_structures
use Coupling_data
use Coupling_transform_cfg_LSjj3
!-----------------------------------------------
! R o u t i n e s
!-----------------------------------------------
public :: main_LSjj3
private :: cfg_count
!
private :: form_cfg_structure
private :: delete_cfg_structure
!-----------------------------------------------
! D e f i n i t i o n s
!-----------------------------------------------
type(cfg_structure), private::cfg_structure_LS
integer, private :: nr_of_LS_coupling
!-----------------------------------------------
!
contains
!
!***********************************************************************
! *
subroutine main_LSjj3 (icoupling_nr_in_expansions, &
inr_of_LS_coupling,print_level)
! *
! This is managerial subroutine
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none
integer, intent (in):: icoupling_nr_in_expansions
integer, intent (in):: inr_of_LS_coupling, print_level
integer::istate
integer::icfg, icsf_jj3
integer::nr_of_csfs_jj3, cfg_nr_of_csfs_jj3
real(kind=dp):: sum_of_state
!
! write(*,*) ' subroutine main_lsjj3'
write(iwrite_log,*) ''
write(iwrite_log,*) 'jj3 coupling:'
nr_of_LS_coupling = inr_of_LS_coupling
if(nr_of_LS_coupling.lt.1) then
write(*,*) &
'ERROR in subroutine main_LSjj3: nr_of_LS_coupling.lt.1; ',&
'nr_of_LS_coupling=', nr_of_LS_coupling
write(*,*) &
'(not specified a serial number of expansions in LS coupling)'
write(*,*)'program will be terminated'
write(iwrite_log,*) &
'ERROR in subroutine main_LSjj3: nr_of_LS_coupling.lt.1'
write(iwrite_log,*) &
'(not specified a serial number of expansions in LS coupling)'
write(iwrite_log,*)'program will be terminated'
stop
end if
all_expansions%coupling_expansions(icoupling_nr_in_expansions)% &
nr_of_expansions = &
all_expansions%coupling_expansions(nr_of_LS_coupling)% &
nr_of_expansions
allocate(all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(all_expansions% &
coupling_expansions(icoupling_nr_in_expansions)% &
nr_of_expansions))
do istate=1, all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%nr_of_expansions, 1
all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)%nr_of_state= &
all_expansions%coupling_expansions(nr_of_LS_coupling)% &
expansions(istate)%nr_of_state
call form_cfg_structure(istate)
! call print_cfg_structure
! Define the size of mchf expansion in jj3 coupling:
nr_of_csfs_jj3=0
do icfg=1, cfg_structure_LS%nr_of_cfgs
call form_expansion_cfg_LS(istate, icfg)
! call print_expansion_cfg_LS
call count_nr_of_csfs_jj3(cfg_nr_of_csfs_jj3)
nr_of_csfs_jj3 = nr_of_csfs_jj3 + cfg_nr_of_csfs_jj3
call delete_expansion_cfg_LS
end do
all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)%size = &
nr_of_csfs_jj3
all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)% &
nr_of_state = istate
allocate(all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)% &
coeffs(all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)%size))
allocate(all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)% &
csfs(all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)%size))
!
! Fill up expansions_jj3%expansions(istate)
nr_of_csfs_jj3=0
sum_of_state = ZERO_dp
do icfg=1, cfg_structure_LS%nr_of_cfgs
call form_expansion_cfg_LS(istate, icfg)
call main_cfg_lsjj3(print_level)
do icsf_jj3=1, expansion_cfg_jj3%size, 1
nr_of_csfs_jj3 = nr_of_csfs_jj3 + 1
if(nr_of_csfs_jj3 .gt. &
all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)%size) then
write(*,*) 'STOP at subroutine main_lsjj3 : ', &
'nr_of_csfs_jj3.gt.', &
'all_expansions%coupling_expansions()%expansions()%size'
stop
end if
!unsing this I am SURE that in "b=a" "b" is "empty" csf ...
all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)% &
csfs(nr_of_csfs_jj3)=expansion_cfg_jj3% &
csfs(icsf_jj3)
all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)% &
coeffs(nr_of_csfs_jj3)=expansion_cfg_jj3% &
coeffs(icsf_jj3)
sum_of_state = sum_of_state + all_expansions% &
coupling_expansions(icoupling_nr_in_expansions)% &
expansions(istate)%coeffs(nr_of_csfs_jj3)* &
all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)% &
coeffs(nr_of_csfs_jj3)
end do
call delete_cfg_expansions
end do
if((sum_of_state-10*dp_coeff_precision).gt.ONE_dp) then
write(*,*) &
'POSSIBLE ERROR at subroutine main_LSjj3: ', &
'sum_of_state.gt.1: sum_of_state = ', sum_of_state
write(iwrite_log,*) &
'POSSIBLE ERROR at subroutine main_LSjj3: ', &
'sum_of_state.gt.1: sum_of_state = ', sum_of_state
end if
if(istate == 1) write(iwrite_log,*) &
'State number Expansion size Summation rules'
write(iwrite_log,*) istate,nr_of_csfs_jj3,' ',sum_of_state
call delete_cfg_structure
end do
! write(*,*) ' end subroutine main_lsjj3'
!
contains
!
!***********************************************************************
! *
subroutine form_expansion_cfg_LS(istate, icfg)
! *
! This subroutine forms oneconfigurational expansion *
! "expansion_cfg_LS" of the state with serial number "istate" *
! of configuration with serial number "icfg" *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
integer, intent(in) :: istate, icfg
integer::icsf
expansion_cfg_LS%size = &
cfg_structure_LS%csfs_lists(icfg)%list_size
expansion_cfg_LS%nr_of_state = &
all_expansions%coupling_expansions(nr_of_LS_coupling)% &
expansions(istate)%nr_of_state
allocate(expansion_cfg_LS%csfs(expansion_cfg_LS%size))
allocate(expansion_cfg_LS%coeffs(expansion_cfg_LS%size))
do icsf=1, expansion_cfg_LS%size
expansion_cfg_LS%coeffs(icsf) = &
all_expansions%coupling_expansions(nr_of_LS_coupling)% &
expansions(istate)%coeffs(cfg_structure_LS% &
csfs_lists(icfg)%items(icsf))
expansion_cfg_LS%csfs(icsf) = &
all_expansions%coupling_expansions(nr_of_LS_coupling)% &
expansions(istate)%csfs(cfg_structure_LS% &
csfs_lists(icfg)%items(icsf))
end do
end subroutine form_expansion_cfg_LS
!
!***********************************************************************
! *
subroutine delete_expansion_cfg_LS
! *
! This subroutine deallocates the arrays of "expansion_cfg_LS" *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
integer::error
integer::icsf
if(associated(expansion_cfg_LS%csfs)) then
do icsf=1, expansion_cfg_LS%size
if(associated(expansion_cfg_LS%csfs(icsf)%subc_cfg)) &
deallocate(expansion_cfg_LS%csfs(icsf)%subc_cfg,STAT=error)
if(associated(expansion_cfg_LS%csfs(icsf)%subc)) &
deallocate(expansion_cfg_LS%csfs(icsf)%subc,STAT=error)
if(associated(expansion_cfg_LS%csfs(icsf)%iM1)) &
deallocate(expansion_cfg_LS%csfs(icsf)%iM1,STAT=error)
if(associated(expansion_cfg_LS%csfs(icsf)%iM2)) &
deallocate(expansion_cfg_LS%csfs(icsf)%iM2,STAT=error)
if(associated(expansion_cfg_LS%csfs(icsf)%iJ)) &
deallocate(expansion_cfg_LS%csfs(icsf)%iJ,STAT=error)
end do
deallocate(expansion_cfg_LS%csfs, STAT=error)
end if
deallocate(expansion_cfg_LS%coeffs, STAT=error)
end subroutine delete_expansion_cfg_LS
!
!subroutine print_cfg_structure
!--------------------------------------------------------------------
! This subroutine prints "cfg_structure" to the unit "iwrite_log2"
!--------------------------------------------------------------------
! integer::icfg, icsf
! write(iwrite_log2,*)'********************************************'
! write(iwrite_log2,*)'cfg structure: '
! write(iwrite_log2,*)'istate, nr_of_cfgs', istate, cfg_structure_LS%nr_of_cfgs
! !
! do icfg=1,cfg_structure_LS%nr_of_cfgs
! write(iwrite_log2,*)' list_size:', cfg_structure_LS%csfs_lists(icfg)%list_size
! !write csfs in cfg_structure
! do icsf=1, cfg_structure_LS%csfs_lists(icfg)%list_size
! write(iwrite_log2,*)' csf:', cfg_structure_LS%csfs_lists(icfg)%items(icsf)
! end do
! end do
!end subroutine print_cfg_structure
!
!***********************************************************************
! *
end subroutine main_LSjj3
!
subroutine form_cfg_structure(istate)
! *
! This subroutine forms the structure "cfg_structure_LS" *
! *
! There assumed that csfs in expansion is ordered so that *
! they are in groups of csfs of the same cfg *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none
integer, intent(in)::istate
integer::icsf, icfg, inr_of_csfs_of_cfg
cfg_structure_LS%nr_of_cfgs=cfg_count(istate)
allocate(cfg_structure_LS%csfs_lists(cfg_structure_LS% &
nr_of_cfgs))
icfg=1
inr_of_csfs_of_cfg=1
do icsf=2,all_expansions%coupling_expansions(nr_of_LS_coupling)% &
expansions(istate)%size
if(the_same_cfg(all_expansions%coupling_expansions( &
nr_of_LS_coupling)%expansions(istate)%csfs(icsf-1), &
all_expansions%coupling_expansions(nr_of_LS_coupling)% &
expansions(istate)%csfs(icsf))) then
inr_of_csfs_of_cfg = inr_of_csfs_of_cfg + 1
else
cfg_structure_LS%csfs_lists(icfg)%list_size = &
inr_of_csfs_of_cfg
allocate(cfg_structure_LS%csfs_lists(icfg)%items( &
cfg_structure_LS%csfs_lists(icfg)%list_size))
inr_of_csfs_of_cfg = 1
icfg=icfg+1
end if
end do
cfg_structure_LS%csfs_lists(icfg)%list_size=inr_of_csfs_of_cfg
allocate(cfg_structure_LS%csfs_lists(icfg)%items( &
cfg_structure_LS%csfs_lists(icfg)%list_size))
inr_of_csfs_of_cfg = 1
do icfg=1, cfg_structure_LS%nr_of_cfgs, 1
do icsf=1, cfg_structure_LS%csfs_lists(icfg)%list_size, 1
cfg_structure_LS%csfs_lists(icfg)%items(icsf) = &
inr_of_csfs_of_cfg
inr_of_csfs_of_cfg = inr_of_csfs_of_cfg + 1
end do
end do
end subroutine form_cfg_structure
!
!***********************************************************************
! *
subroutine delete_cfg_structure
! *
! This subroutine deallocates the arrays of "cfg_structure_LS" *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none
integer::error
integer::icfg
if(associated(cfg_structure_LS%csfs_lists)) then
do icfg=1,cfg_structure_LS%nr_of_cfgs
if(associated(cfg_structure_LS%csfs_lists(icfg)%items)) &
deallocate(cfg_structure_LS%csfs_lists(icfg)%items,STAT=error)
end do
deallocate(cfg_structure_LS%csfs_lists, STAT=error)
end if
end subroutine delete_cfg_structure
!
!***********************************************************************
! *
function cfg_count(istate) result(irez)
! *
! This function counts number of diffferent configurations in *
! the expansion of the state "istate" in LS coupling *
! *
! There assumed that csfs in expansion is ordered so that *
! they are in groups of csfs of the same cfg *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none
integer::istate, icsf
integer::irez
if(istate.eq.0) then
irez=0
else
if(istate.ne.all_expansions%coupling_expansions( &
nr_of_LS_coupling)%expansions(istate)%nr_of_state) then
write(*,*) 'STOP at subroutine cfg_count module ', &
'Coupling_transform_LSjj3: istate.ne.', &
'expansion(nr_of_LS_coupling)(istate)%nr_of_state'
stop
end if
irez=1
do icsf=2,all_expansions%coupling_expansions( &
nr_of_LS_coupling)%expansions(istate)%size
if(.not. the_same_cfg(all_expansions%coupling_expansions( &
nr_of_LS_coupling)%expansions(istate)%csfs(icsf-1), &
all_expansions%coupling_expansions(nr_of_LS_coupling)% &
expansions(istate)%csfs(icsf))) then
irez=irez+1
end if
end do
end if
end function
!
end module Coupling_transform_LSjj3