mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-14 10:03:51 +01:00
212 lines
7.7 KiB
Fortran
212 lines
7.7 KiB
Fortran
|
use bitmasks
|
||
|
|
BEGIN_PROVIDER [ integer, iunit_two_body_dm_aa ]
|
||
|
|
&BEGIN_PROVIDER [ integer, iunit_two_body_dm_ab ]
|
||
|
|
&BEGIN_PROVIDER [ integer, iunit_two_body_dm_bb ]
|
||
|
|
implicit none
|
||
|
|
use bitmasks
|
||
|
|
BEGIN_DOC
|
||
|
|
! Temporary files for 2-body dm calculation
|
||
|
|
END_DOC
|
||
|
|
integer :: getUnitAndOpen
|
||
|
|
|
||
|
|
iunit_two_body_dm_aa = getUnitAndOpen(trim(ezfio_filename)//'/work/two_body_aa.tmp','w')
|
||
|
|
iunit_two_body_dm_ab = getUnitAndOpen(trim(ezfio_filename)//'/work/two_body_ab.tmp','w')
|
||
|
|
iunit_two_body_dm_bb = getUnitAndOpen(trim(ezfio_filename)//'/work/two_body_bb.tmp','w')
|
||
|
|
! Compute two body DM in file
|
||
|
|
integer :: k,l,degree, idx,i
|
||
|
|
integer :: exc(0:2,2,2),n_occ_alpha
|
||
|
|
double precision :: phase, coef
|
||
|
|
integer :: h1,h2,p1,p2,s1,s2
|
||
|
|
double precision :: ck, cl
|
||
|
|
character*(128), parameter :: f = '(i8,4(x,i5),x,d16.8)'
|
||
|
|
do k=1,det_num
|
||
|
|
ck = (det_coef_provider(k)+det_coef_provider(k))
|
||
|
|
do l=1,k-1
|
||
|
|
cl = det_coef_provider(l)
|
||
|
|
call get_excitation_degree(det_provider(1,1,k),det_provider(1,1,l),degree,N_int)
|
||
|
|
if (degree == 2) then
|
||
|
|
call get_double_excitation(det_provider(1,1,k),det_provider(1,1,l),exc,phase,N_int)
|
||
|
|
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||
|
|
call bielec_integrals_index(h1,h2,p1,p2,idx)
|
||
|
|
ckl = phase*ck*cl
|
||
|
|
select case (s1+s2)
|
||
|
|
case(2) ! alpha alpha
|
||
|
|
write(iunit_two_body_dm_aa,f) idx, h1,h2,p1,p2, ckl
|
||
|
|
call bielec_integrals_index(h1,h2,p2,p1,idx)
|
||
|
|
write(iunit_two_body_dm_aa,f) idx, h1,h2,p2,p1, -ckl
|
||
|
|
case(3) ! alpha beta
|
||
|
|
write(iunit_two_body_dm_ab,f) idx, h1,h2,p1,p2, ckl
|
||
|
|
case(4) ! beta beta
|
||
|
|
write(iunit_two_body_dm_bb,f) idx, h1,h2,p1,p2, ckl
|
||
|
|
call bielec_integrals_index(h1,h2,p2,p1,idx)
|
||
|
|
write(iunit_two_body_dm_bb,f) idx, h1,h2,p2,p1, -ckl
|
||
|
|
end select
|
||
|
|
else if (degree == 1) then
|
||
|
|
call get_mono_excitation(det_provider(1,1,k),det_provider(1,1,l),exc,phase,N_int)
|
||
|
|
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||
|
|
double precision :: ckl
|
||
|
|
ckl = phase*ck*cl
|
||
|
|
call bitstring_to_list(det_provider(1,1,k), occ(1,1), n_occ_alpha, N_int)
|
||
|
|
call bitstring_to_list(det_provider(1,2,k), occ(1,2), n_occ_alpha, N_int)
|
||
|
|
select case (s1)
|
||
|
|
case (1) ! Alpha single excitation
|
||
|
|
integer :: occ(N_int*bit_kind_size,2)
|
||
|
|
do i = 1, elec_alpha_num
|
||
|
|
p2=occ(i,1)
|
||
|
|
h2=p2
|
||
|
|
call bielec_integrals_index(h1,h2,p1,p2,idx)
|
||
|
|
write(iunit_two_body_dm_aa,f) idx, h1,h2,p1,p2, ckl
|
||
|
|
call bielec_integrals_index(h1,h2,p2,p1,idx)
|
||
|
|
write(iunit_two_body_dm_aa,f) idx, h1,h2,p2,p1, -ckl
|
||
|
|
enddo
|
||
|
|
do i = 1, elec_beta_num
|
||
|
|
p2=occ(i,2)
|
||
|
|
h2=p2
|
||
|
|
call bielec_integrals_index(h1,h2,p1,p2,idx)
|
||
|
|
write(iunit_two_body_dm_ab,f) idx, h1,h2,p1,p2, ckl
|
||
|
|
enddo
|
||
|
|
case (2) ! Beta single excitation
|
||
|
|
do i = 1, elec_alpha_num
|
||
|
|
p2=occ(i,1)
|
||
|
|
h2=p2
|
||
|
|
call bielec_integrals_index(h1,h2,p1,p2,idx)
|
||
|
|
write(iunit_two_body_dm_ab,f) idx, h1,h2,p1,p2, ckl
|
||
|
|
enddo
|
||
|
|
do i = 1, elec_beta_num
|
||
|
|
p2=occ(i,2)
|
||
|
|
h2=p2
|
||
|
|
call bielec_integrals_index(h1,h2,p1,p2,idx)
|
||
|
|
write(iunit_two_body_dm_bb,f) idx, h1,h2,p1,p2, ckl
|
||
|
|
call bielec_integrals_index(h1,h2,p2,p1,idx)
|
||
|
|
write(iunit_two_body_dm_bb,f) idx, h1,h2,p2,p1, -ckl
|
||
|
|
enddo
|
||
|
|
end select
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
! Sort file
|
||
|
|
! Merge coefs
|
||
|
|
|
||
|
|
close(iunit_two_body_dm_aa)
|
||
|
|
close(iunit_two_body_dm_ab)
|
||
|
|
close(iunit_two_body_dm_bb)
|
||
|
|
character*(128) :: filename
|
||
|
|
filename = trim(ezfio_filename)//'/work/two_body_aa.tmp'
|
||
|
|
call system('sort -n '//trim(filename)//' > '//trim(filename)//'2 ; cp '//trim(filename)//'2 '//trim(filename))
|
||
|
|
filename = trim(ezfio_filename)//'/work/two_body_ab.tmp'
|
||
|
|
call system('sort -n '//trim(filename)//' > '//trim(filename)//'2 ; cp '//trim(filename)//'2 '//trim(filename))
|
||
|
|
filename = trim(ezfio_filename)//'/work/two_body_bb.tmp'
|
||
|
|
call system('sort -n '//trim(filename)//' > '//trim(filename)//'2 ; cp '//trim(filename)//'2 '//trim(filename))
|
||
|
|
iunit_two_body_dm_aa = getUnitAndOpen(trim(ezfio_filename)//'/work/two_body_aa.tmp','r')
|
||
|
|
iunit_two_body_dm_ab = getUnitAndOpen(trim(ezfio_filename)//'/work/two_body_ab.tmp','r')
|
||
|
|
iunit_two_body_dm_bb = getUnitAndOpen(trim(ezfio_filename)//'/work/two_body_bb.tmp','r')
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
|
||
|
|
BEGIN_TEMPLATE
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ integer, size_two_body_dm_$AA ]
|
||
|
|
implicit none
|
||
|
|
use bitmasks
|
||
|
|
BEGIN_DOC
|
||
|
|
! Size of the two body $ALPHA density matrix
|
||
|
|
END_DOC
|
||
|
|
integer *8 :: key, key_old
|
||
|
|
rewind(iunit_two_body_dm_$AA)
|
||
|
|
size_two_body_dm_$AA = 0
|
||
|
|
key = 0_8
|
||
|
|
key_old = key
|
||
|
|
do while (.True.)
|
||
|
|
read(iunit_two_body_dm_$AA,*,END=99) key
|
||
|
|
if (key /= key_old) then
|
||
|
|
size_two_body_dm_$AA += 1
|
||
|
|
key_old = key
|
||
|
|
endif
|
||
|
|
end do
|
||
|
|
99 continue
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ integer, two_body_dm_index_$AA, (4,size_two_body_dm_$AA) ]
|
||
|
|
&BEGIN_PROVIDER [ double precision, two_body_dm_value_$AA, (size_two_body_dm_$AA) ]
|
||
|
|
implicit none
|
||
|
|
use bitmasks
|
||
|
|
BEGIN_DOC
|
||
|
|
! Two body $ALPHA density matrix
|
||
|
|
END_DOC
|
||
|
|
rewind(iunit_two_body_dm_$AA)
|
||
|
|
integer *8 :: key, key_old
|
||
|
|
integer :: ii, i,j,k,l
|
||
|
|
double precision :: c
|
||
|
|
key = 0_8
|
||
|
|
key_old = key
|
||
|
|
ii = 0
|
||
|
|
do while (.True.)
|
||
|
|
read(iunit_two_body_dm_$AA,*,END=99) key, i,j,k,l, c
|
||
|
|
if (key /= key_old) then
|
||
|
|
ii += 1
|
||
|
|
two_body_dm_index_$AA(1,ii) = i
|
||
|
|
two_body_dm_index_$AA(2,ii) = j
|
||
|
|
two_body_dm_index_$AA(3,ii) = k
|
||
|
|
two_body_dm_index_$AA(4,ii) = l
|
||
|
|
two_body_dm_value_$AA(ii) = 0.d0
|
||
|
|
key_old = key
|
||
|
|
endif
|
||
|
|
two_body_dm_value_$AA(ii) += c
|
||
|
|
enddo
|
||
|
|
99 continue
|
||
|
|
close(iunit_two_body_dm_$AA, status='DELETE')
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
SUBST [ AA, ALPHA ]
|
||
|
|
|
||
|
|
aa ; alpha-alpha ;;
|
||
|
|
ab ; alpha-beta ;;
|
||
|
|
bb ; beta-beta ;;
|
||
|
|
|
||
|
|
END_TEMPLATE
|
||
|
|
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, two_body_dm_diag_aa, (mo_tot_num_align,mo_tot_num)]
|
||
|
|
&BEGIN_PROVIDER [ double precision, two_body_dm_diag_bb, (mo_tot_num_align,mo_tot_num)]
|
||
|
|
&BEGIN_PROVIDER [ double precision, two_body_dm_diag_ab, (mo_tot_num_align,mo_tot_num)]
|
||
|
|
implicit none
|
||
|
|
use bitmasks
|
||
|
|
BEGIN_DOC
|
||
|
|
! diagonal part of the two body density matrix
|
||
|
|
END_DOC
|
||
|
|
integer :: i,j,k,e1,e2
|
||
|
|
integer :: occ(N_int*bit_kind_size,2)
|
||
|
|
double precision :: ck
|
||
|
|
integer :: n_occ_alpha
|
||
|
|
two_body_dm_diag_aa=0.d0
|
||
|
|
two_body_dm_diag_ab=0.d0
|
||
|
|
two_body_dm_diag_bb=0.d0
|
||
|
|
do k = 1, det_num
|
||
|
|
call bitstring_to_list(det_provider(1,1,k), occ(1,1), n_occ_alpha, N_int)
|
||
|
|
call bitstring_to_list(det_provider(1,2,k), occ(1,2), n_occ_alpha, N_int)
|
||
|
|
ck = det_coef_provider(k) * det_coef_provider(k)
|
||
|
|
do i = 1,elec_alpha_num
|
||
|
|
e1=occ(i,1)
|
||
|
|
do j = 1,elec_alpha_num
|
||
|
|
e2=occ(j,1)
|
||
|
|
! alpha-alpha
|
||
|
|
two_body_dm_diag_aa(e1,e2) = two_body_dm_diag_aa(e1,e2) + ck
|
||
|
|
enddo
|
||
|
|
do j = 1,elec_beta_num
|
||
|
|
e2=occ(j,2)
|
||
|
|
! alpha-beta
|
||
|
|
two_body_dm_diag_ab(e1,e2) = two_body_dm_diag_ab(e1,e2) + ck
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
do i = 1,elec_beta_num
|
||
|
|
e1=occ(i,2)
|
||
|
|
do j = 1,elec_beta_num
|
||
|
|
e2=occ(j,2)
|
||
|
|
! beta-beta
|
||
|
|
two_body_dm_diag_bb(e1,e2) = two_body_dm_diag_bb(e1,e2) + ck
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
END_PROVIDER
|