mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-24 14:12:16 +02:00
115 lines
2.5 KiB
Fortran
115 lines
2.5 KiB
Fortran
!TODO Ecrire un cholesky avec bitmask
|
|
|
|
|
|
subroutine localize_mos(mask, nint)
|
|
implicit none
|
|
use bitmasks
|
|
integer, intent(in) :: nint
|
|
integer(bit_kind), intent(in) :: mask(nint)
|
|
integer :: i,j,k,l
|
|
double precision, allocatable :: DM(:,:)
|
|
double precision, allocatable :: mo_coef_new(:,:), R(:,:)
|
|
integer :: n
|
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: DM, mo_coef_new, R
|
|
integer :: rank
|
|
integer, parameter :: n_core = 2
|
|
|
|
allocate(R(mo_tot_num,mo_tot_num))
|
|
allocate(DM(ao_num_align,ao_num))
|
|
allocate(mo_coef_new(ao_num_align,mo_tot_num))
|
|
n = ao_num
|
|
mo_coef_new = mo_coef
|
|
|
|
BEGIN_TEMPLATE
|
|
DM = 0.d0
|
|
if ($START < $END) then
|
|
do k=$START, $END
|
|
do j=1,n
|
|
!DEC$ VECTOR ALIGNED
|
|
do i=1,n
|
|
DM(i,j) += mo_coef_new(i,k)*mo_coef_new(j,k)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
call cholesky_mo(n,$END-$START+1,DM,mo_coef_new(1,$START),size(mo_coef_new,1),-1.d0,rank)
|
|
endif
|
|
SUBST [ START, END ]
|
|
1 ; n_core ;;
|
|
END_TEMPLATE
|
|
|
|
deallocate(DM)
|
|
call find_rotation(mo_coef,ao_num_align,mo_coef_new,ao_num,R,mo_tot_num)
|
|
mo_coef = mo_coef_new
|
|
deallocate(mo_coef_new)
|
|
|
|
double precision,allocatable :: mo_energy_new(:)
|
|
integer, allocatable :: iorder(:)
|
|
allocate(mo_energy_new(mo_tot_num),iorder(mo_tot_num))
|
|
|
|
do i=1,mo_tot_num
|
|
iorder(i) = i
|
|
mo_energy_new(i) = 0.d0
|
|
do k=1,mo_tot_num
|
|
mo_energy_new(i) += R(k,i)*R(k,i)*mo_energy(k)
|
|
enddo
|
|
enddo
|
|
mo_energy = mo_energy_new
|
|
call dsort(mo_energy(1),iorder(1),n_core)
|
|
allocate (mo_coef_new(ao_num_align,mo_tot_num))
|
|
mo_coef_new = mo_coef
|
|
do j=1,mo_tot_num
|
|
do i=1,ao_num
|
|
mo_coef(i,j) = mo_coef_new(i,iorder(j))
|
|
enddo
|
|
enddo
|
|
deallocate (mo_coef_new,R)
|
|
deallocate(mo_energy_new,iorder)
|
|
mo_label = 'localized'
|
|
|
|
SOFT_TOUCH mo_coef mo_energy mo_label
|
|
end
|
|
|
|
|
|
|
|
|
|
|
|
subroutine cholesky_mo(n,m,P,C,LDC,tol_in,rank)
|
|
implicit none
|
|
integer, intent(in) :: n,m, LDC
|
|
double precision, intent(in) :: P(LDC,n)
|
|
double precision, intent(out) :: C(LDC,m)
|
|
double precision, intent(in) :: tol_in
|
|
integer, intent(out) :: rank
|
|
|
|
integer :: info
|
|
integer :: i,k
|
|
integer :: ipiv(n)
|
|
double precision:: tol
|
|
double precision, allocatable :: W(:,:), work(:)
|
|
!DEC$ ATTRIBUTES ALIGN: 32 :: W
|
|
!DEC$ ATTRIBUTES ALIGN: 32 :: work
|
|
!DEC$ ATTRIBUTES ALIGN: 32 :: ipiv
|
|
|
|
allocate(W(LDC,n),work(2*n))
|
|
tol=tol_in
|
|
|
|
info = 0
|
|
do i=1,n
|
|
do k=1,i
|
|
W(i,k) = P(i,k)
|
|
enddo
|
|
do k=i+1,n
|
|
W(i,k) = 0.
|
|
enddo
|
|
enddo
|
|
call DPSTRF('L', n, W, LDC, ipiv, rank, tol, work, info )
|
|
do i=1,n
|
|
do k=1,min(m,rank)
|
|
C(ipiv(i),k) = W(i,k)
|
|
enddo
|
|
enddo
|
|
|
|
deallocate(W,work)
|
|
end
|
|
|