mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-12-23 12:54:35 +01:00
133 lines
3.7 KiB
Forth
133 lines
3.7 KiB
Forth
BEGIN_PROVIDER [double precision, SXvector_lowest, (nMonoEx)]
|
|
implicit none
|
|
integer :: i
|
|
do i=2,nMonoEx+1
|
|
SXvector_lowest(i-1)=SXeigenvec(i,1)
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, thresh_overlap_switch]
|
|
implicit none
|
|
thresh_overlap_switch = 0.5d0
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, max_overlap, (nMonoEx)]
|
|
&BEGIN_PROVIDER [integer, n_max_overlap]
|
|
&BEGIN_PROVIDER [integer, dim_n_max_overlap]
|
|
implicit none
|
|
double precision, allocatable :: vec_tmp(:)
|
|
integer, allocatable :: iorder(:)
|
|
allocate(vec_tmp(nMonoEx),iorder(nMonoEx))
|
|
integer :: i
|
|
do i = 1, nMonoEx
|
|
iorder(i) = i
|
|
vec_tmp(i) = -dabs(SXvector_lowest(i))
|
|
enddo
|
|
call dsort(vec_tmp,iorder,nMonoEx)
|
|
n_max_overlap = 0
|
|
do i = 1, nMonoEx
|
|
if(dabs(vec_tmp(i)).gt.thresh_overlap_switch)then
|
|
n_max_overlap += 1
|
|
max_overlap(n_max_overlap) = iorder(i)
|
|
endif
|
|
enddo
|
|
dim_n_max_overlap = max(1,n_max_overlap)
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, orb_swap, (2,dim_n_max_overlap)]
|
|
&BEGIN_PROVIDER [integer, index_orb_swap, (dim_n_max_overlap)]
|
|
&BEGIN_PROVIDER [integer, n_orb_swap ]
|
|
implicit none
|
|
use bitmasks ! you need to include the bitmasks_module.f90 features
|
|
integer :: i,imono,iorb,jorb,j
|
|
n_orb_swap = 0
|
|
do i = 1, n_max_overlap
|
|
imono = max_overlap(i)
|
|
iorb = excit(1,imono)
|
|
jorb = excit(2,imono)
|
|
if (excit_class(imono) == "c-a" .and.hessmat2(imono,imono).gt.0.d0)then ! core --> active rotation
|
|
n_orb_swap += 1
|
|
orb_swap(1,n_orb_swap) = iorb ! core
|
|
orb_swap(2,n_orb_swap) = jorb ! active
|
|
index_orb_swap(n_orb_swap) = imono
|
|
else if (excit_class(imono) == "a-v" .and.hessmat2(imono,imono).gt.0.d0)then ! active --> virtual rotation
|
|
n_orb_swap += 1
|
|
orb_swap(1,n_orb_swap) = jorb ! virtual
|
|
orb_swap(2,n_orb_swap) = iorb ! active
|
|
index_orb_swap(n_orb_swap) = imono
|
|
endif
|
|
enddo
|
|
|
|
integer,allocatable :: orb_swap_tmp(:,:)
|
|
allocate(orb_swap_tmp(2,dim_n_max_overlap))
|
|
do i = 1, n_orb_swap
|
|
orb_swap_tmp(1,i) = orb_swap(1,i)
|
|
orb_swap_tmp(2,i) = orb_swap(2,i)
|
|
enddo
|
|
|
|
integer(bit_kind), allocatable :: det_i(:),det_j(:)
|
|
allocate(det_i(N_int),det_j(N_int))
|
|
logical, allocatable :: good_orb_rot(:)
|
|
allocate(good_orb_rot(n_orb_swap))
|
|
integer, allocatable :: index_orb_swap_tmp(:)
|
|
allocate(index_orb_swap_tmp(dim_n_max_overlap))
|
|
index_orb_swap_tmp = index_orb_swap
|
|
good_orb_rot = .True.
|
|
integer :: icount,k
|
|
do i = 1, n_orb_swap
|
|
if(.not.good_orb_rot(i))cycle
|
|
det_i = 0_bit_kind
|
|
call set_bit_to_integer(orb_swap(1,i),det_i,N_int)
|
|
call set_bit_to_integer(orb_swap(2,i),det_i,N_int)
|
|
do j = i+1, n_orb_swap
|
|
det_j = 0_bit_kind
|
|
call set_bit_to_integer(orb_swap(1,j),det_j,N_int)
|
|
call set_bit_to_integer(orb_swap(2,j),det_j,N_int)
|
|
icount = 0
|
|
do k = 1, N_int
|
|
icount += popcnt(ior(det_i(k),det_j(k)))
|
|
enddo
|
|
if (icount.ne.4)then
|
|
good_orb_rot(i) = .False.
|
|
good_orb_rot(j) = .False.
|
|
exit
|
|
endif
|
|
enddo
|
|
enddo
|
|
icount = n_orb_swap
|
|
n_orb_swap = 0
|
|
do i = 1, icount
|
|
if(good_orb_rot(i))then
|
|
n_orb_swap += 1
|
|
index_orb_swap(n_orb_swap) = index_orb_swap_tmp(i)
|
|
orb_swap(1,n_orb_swap) = orb_swap_tmp(1,i)
|
|
orb_swap(2,n_orb_swap) = orb_swap_tmp(2,i)
|
|
endif
|
|
enddo
|
|
|
|
if(n_orb_swap.gt.0)then
|
|
print*,'n_orb_swap = ',n_orb_swap
|
|
endif
|
|
do i = 1, n_orb_swap
|
|
print*,'imono = ',index_orb_swap(i)
|
|
print*,orb_swap(1,i),'-->',orb_swap(2,i)
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, switch_mo_coef, (ao_num,mo_num)]
|
|
implicit none
|
|
integer :: i,j,iorb,jorb
|
|
switch_mo_coef = NatOrbsFCI
|
|
do i = 1, n_orb_swap
|
|
iorb = orb_swap(1,i)
|
|
jorb = orb_swap(2,i)
|
|
do j = 1, ao_num
|
|
switch_mo_coef(j,jorb) = NatOrbsFCI(j,iorb)
|
|
enddo
|
|
do j = 1, ao_num
|
|
switch_mo_coef(j,iorb) = NatOrbsFCI(j,jorb)
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|