mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-29 08:24:51 +02:00
working on davidson
This commit is contained in:
parent
6d30e194b8
commit
77f38a94a2
|
|
@ -632,9 +632,9 @@ subroutine H_S2_u_0_nstates_new(v_0,s_0,N_st,sze_8)
|
||||||
PROVIDE ref_bitmask_energy
|
PROVIDE ref_bitmask_energy
|
||||||
|
|
||||||
double precision :: hij, s2
|
double precision :: hij, s2
|
||||||
integer :: i,j
|
integer :: i,j,k
|
||||||
integer :: k_a, k_b, l_a, l_b, m_a, m_b
|
integer :: k_a, k_b, l_a, l_b, m_a, m_b
|
||||||
integer :: degree, istate
|
integer :: istate
|
||||||
integer :: krow, kcol, krow_b, kcol_b
|
integer :: krow, kcol, krow_b, kcol_b
|
||||||
integer :: lrow, lcol
|
integer :: lrow, lcol
|
||||||
integer :: mrow, mcol
|
integer :: mrow, mcol
|
||||||
|
|
@ -646,16 +646,20 @@ subroutine H_S2_u_0_nstates_new(v_0,s_0,N_st,sze_8)
|
||||||
double precision :: ck(N_st), cl(N_st), cm(N_st)
|
double precision :: ck(N_st), cl(N_st), cm(N_st)
|
||||||
integer :: n_singles, n_doubles
|
integer :: n_singles, n_doubles
|
||||||
integer, allocatable :: singles(:), doubles(:)
|
integer, allocatable :: singles(:), doubles(:)
|
||||||
|
integer, allocatable :: singles_a(:,:), singles_b(:,:)
|
||||||
integer, allocatable :: idx(:), idx0(:)
|
integer, allocatable :: idx(:), idx0(:)
|
||||||
logical, allocatable :: is_single_a(:)
|
logical, allocatable :: is_single_a(:)
|
||||||
|
logical, allocatable :: is_single_b(:)
|
||||||
|
integer :: maxab, n_singles_max
|
||||||
|
|
||||||
allocate( buffer(N_int,N_det_alpha_unique), &
|
maxab = max(N_det_alpha_unique, N_det_beta_unique)
|
||||||
singles(N_det_alpha_unique), doubles(N_det_alpha_unique), &
|
allocate( buffer(N_int,maxab), &
|
||||||
|
singles(maxab), doubles(maxab), &
|
||||||
is_single_a(N_det_alpha_unique), &
|
is_single_a(N_det_alpha_unique), &
|
||||||
idx(N_det_alpha_unique), idx0(N_det_alpha_unique) )
|
is_single_b(N_det_beta_unique), &
|
||||||
|
idx(maxab), idx0(maxab))
|
||||||
|
|
||||||
v_0 = 0.d0
|
v_0 = 0.d0
|
||||||
|
|
||||||
do k_a=1,N_det
|
do k_a=1,N_det
|
||||||
|
|
||||||
! Initial determinant is at k_a in alpha-major representation
|
! Initial determinant is at k_a in alpha-major representation
|
||||||
|
|
@ -690,12 +694,13 @@ subroutine H_S2_u_0_nstates_new(v_0,s_0,N_st,sze_8)
|
||||||
i=1
|
i=1
|
||||||
l_a = k_a+1
|
l_a = k_a+1
|
||||||
lcol = psi_bilinear_matrix_columns(l_a)
|
lcol = psi_bilinear_matrix_columns(l_a)
|
||||||
do while ( (lcol == kcol).and.(l_a <= N_det) )
|
do while (lcol == kcol)
|
||||||
lrow = psi_bilinear_matrix_rows(l_a)
|
lrow = psi_bilinear_matrix_rows(l_a)
|
||||||
buffer(1:N_int,i) = psi_det_alpha_unique(1:N_int, lrow)
|
buffer(1:N_int,i) = psi_det_alpha_unique(1:N_int, lrow)
|
||||||
idx(i) = lrow
|
idx(i) = lrow
|
||||||
i=i+1
|
i = i +1
|
||||||
l_a = l_a + 1
|
l_a = l_a+1
|
||||||
|
if (l_a > N_det) exit
|
||||||
lcol = psi_bilinear_matrix_columns(l_a)
|
lcol = psi_bilinear_matrix_columns(l_a)
|
||||||
enddo
|
enddo
|
||||||
i = i-1
|
i = i-1
|
||||||
|
|
@ -747,12 +752,13 @@ subroutine H_S2_u_0_nstates_new(v_0,s_0,N_st,sze_8)
|
||||||
i=1
|
i=1
|
||||||
l_b = k_b+1
|
l_b = k_b+1
|
||||||
lrow = psi_bilinear_matrix_transp_rows(l_b)
|
lrow = psi_bilinear_matrix_transp_rows(l_b)
|
||||||
do while ( (lrow == krow).and.(l_b <= N_det) )
|
do while (lrow == krow)
|
||||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||||
buffer(1:N_int,i) = psi_det_beta_unique(1:N_int, lcol)
|
buffer(1:N_int,i) = psi_det_beta_unique(1:N_int, lcol)
|
||||||
idx(i) = lcol
|
idx(i) = lcol
|
||||||
i=i+1
|
i = i +1
|
||||||
l_b = l_b + 1
|
l_b = l_b+1
|
||||||
|
if (l_b > N_det) exit
|
||||||
lrow = psi_bilinear_matrix_transp_rows(l_b)
|
lrow = psi_bilinear_matrix_transp_rows(l_b)
|
||||||
enddo
|
enddo
|
||||||
i = i-1
|
i = i-1
|
||||||
|
|
@ -801,115 +807,190 @@ subroutine H_S2_u_0_nstates_new(v_0,s_0,N_st,sze_8)
|
||||||
! Alpha/Beta double excitations
|
! Alpha/Beta double excitations
|
||||||
! =============================
|
! =============================
|
||||||
|
|
||||||
do i=1,N_det_beta_unique
|
do i=1,maxab
|
||||||
idx0(i) = i
|
idx0(i) = i
|
||||||
enddo
|
enddo
|
||||||
is_single_a(:) = .False.
|
|
||||||
|
|
||||||
k_a=1
|
! Prepare the array of all alpha single excitations
|
||||||
do i=1,N_det_beta_unique
|
! -------------------------------------------------
|
||||||
|
|
||||||
! Select a beta determinant
|
|
||||||
! -------------------------
|
|
||||||
|
|
||||||
spindet(1:N_int) = psi_det_beta_unique(1:N_int, i)
|
|
||||||
tmp_det(1:N_int,2) = spindet(1:N_int)
|
|
||||||
|
|
||||||
|
n_singles_max = 0
|
||||||
|
do i=1,N_det_alpha_unique
|
||||||
|
spindet(1:N_int) = psi_det_alpha_unique(1:N_int, i)
|
||||||
call get_all_spin_singles( &
|
call get_all_spin_singles( &
|
||||||
psi_det_beta_unique, idx0, spindet, N_int, N_det_beta_unique, &
|
psi_det_alpha_unique, idx0, spindet, N_int, N_det_alpha_unique,&
|
||||||
singles, n_singles )
|
singles, n_singles)
|
||||||
|
n_singles_max = max(n_singles_max, n_singles)
|
||||||
|
enddo
|
||||||
|
|
||||||
do j=1,n_singles
|
allocate (singles_a(0:n_singles_max, N_det_alpha_unique))
|
||||||
is_single_a( singles(j) ) = .True.
|
do i=1,N_det_alpha_unique
|
||||||
enddo
|
spindet(1:N_int) = psi_det_alpha_unique(1:N_int, i)
|
||||||
|
call get_all_spin_singles( &
|
||||||
|
psi_det_alpha_unique, idx0, spindet, N_int, N_det_alpha_unique,&
|
||||||
|
singles_a(1,i), singles_a(0,i))
|
||||||
|
enddo
|
||||||
|
|
||||||
! For all alpha.beta pairs with the selected beta
|
do k_a=1,N_det
|
||||||
! -----------------------------------------------
|
|
||||||
|
|
||||||
|
! Initial determinant is at k_a in alpha-major representation
|
||||||
|
! -----------------------------------------------------------------------
|
||||||
|
|
||||||
|
krow = psi_bilinear_matrix_rows(k_a)
|
||||||
kcol = psi_bilinear_matrix_columns(k_a)
|
kcol = psi_bilinear_matrix_columns(k_a)
|
||||||
do while (kcol < i)
|
|
||||||
k_a = k_a+1
|
tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int, krow)
|
||||||
if (k_a > N_det) exit
|
tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int, kcol)
|
||||||
kcol = psi_bilinear_matrix_columns(k_a)
|
|
||||||
|
is_single_a = .False.
|
||||||
|
do k=1,singles_a(0,krow)
|
||||||
|
is_single_a( singles_a(k,krow) ) = .True.
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
do while (kcol == i)
|
if (k_a > 1) then
|
||||||
|
if (kcol /= psi_bilinear_matrix_columns(k_a-1)) then
|
||||||
|
call get_all_spin_singles( &
|
||||||
|
psi_det_beta_unique, idx0, tmp_det(1,2), N_int, N_det_beta_unique,&
|
||||||
|
singles, n_singles)
|
||||||
|
endif
|
||||||
|
else
|
||||||
|
call get_all_spin_singles( &
|
||||||
|
psi_det_beta_unique, idx0, tmp_det(1,2), N_int, N_det_beta_unique,&
|
||||||
|
singles, n_singles)
|
||||||
|
endif
|
||||||
|
|
||||||
krow = psi_bilinear_matrix_rows(k_a)
|
! Loop over singly excited beta columns
|
||||||
tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int,krow)
|
! -------------------------------------
|
||||||
|
|
||||||
! Loop over all alpha.beta pairs with a single exc alpha
|
do i=1,n_singles
|
||||||
! ------------------------------------------------------
|
lcol = singles(i)
|
||||||
|
! TODO cycle if lcol <= kcol
|
||||||
|
tmp_det2(1:N_int,2) = psi_det_beta_unique(1:N_int, lcol)
|
||||||
|
|
||||||
l_a = k_a+1
|
l_a = psi_bilinear_matrix_columns_loc(lcol)
|
||||||
if (l_a > N_det) exit
|
! TODO loop
|
||||||
lrow = psi_bilinear_matrix_rows(l_a)
|
|
||||||
lcol = psi_bilinear_matrix_columns(l_a)
|
|
||||||
|
|
||||||
do while (lrow == krow)
|
do while ( l_a < psi_bilinear_matrix_columns_loc(lcol+1) )
|
||||||
|
lrow = psi_bilinear_matrix_rows(l_a)
|
||||||
! Loop over all alpha.beta pairs with a single exc alpha
|
|
||||||
! ------------------------------------------------------
|
|
||||||
if (is_single_a(lrow)) then
|
if (is_single_a(lrow)) then
|
||||||
|
tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, lrow)
|
||||||
|
|
||||||
tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int,lrow)
|
call i_H_j_double_alpha_beta(tmp_det,tmp_det2,N_int,hij)
|
||||||
|
v_0(k_a, 1:N_st) += hij * psi_bilinear_matrix_values(l_a,1:N_st)
|
||||||
! Build list of singly excited beta
|
endif
|
||||||
! ---------------------------------
|
l_a += 1
|
||||||
|
|
||||||
m_b = psi_bilinear_matrix_order_reverse(l_a)
|
enddo
|
||||||
m_b = m_b+1
|
enddo
|
||||||
j=1
|
|
||||||
do while ( (mrow == lrow) )
|
|
||||||
mcol = psi_bilinear_matrix_transp_columns(m_b)
|
|
||||||
buffer(1:N_int,j) = psi_det_beta_unique(1:N_int,mcol)
|
|
||||||
idx(j) = mcol
|
|
||||||
j = j+1
|
|
||||||
m_b = m_b+1
|
|
||||||
if (m_b <= N_det) exit
|
|
||||||
mrow = psi_bilinear_matrix_transp_rows(m_b)
|
|
||||||
enddo
|
|
||||||
j=j-1
|
|
||||||
|
|
||||||
call get_all_spin_singles( &
|
enddo
|
||||||
buffer, idx, tmp_det(1,2), N_int, j, &
|
|
||||||
doubles, n_doubles)
|
|
||||||
|
|
||||||
! Compute Hij for all doubles
|
!----
|
||||||
! ---------------------------
|
|
||||||
|
|
||||||
m_b = psi_bilinear_matrix_order(l_a)+1
|
! k_a=1
|
||||||
mcol = psi_bilinear_matrix_transp_columns(m_b)
|
! do i=1,N_det_beta_unique
|
||||||
do j=1,n_doubles
|
!
|
||||||
tmp_det2(1:N_int,2) = psi_det_beta_unique(1:N_int, doubles(j) )
|
! ! Select a beta determinant
|
||||||
call i_H_j_double_alpha_beta(tmp_det,tmp_det2,N_int,hij)
|
! ! -------------------------
|
||||||
do while (mcol /= doubles(j))
|
!
|
||||||
m_b = m_b+1
|
! spindet(1:N_int) = psi_det_beta_unique(1:N_int, i)
|
||||||
if (m_b > N_det) exit
|
! tmp_det(1:N_int,2) = spindet(1:N_int)
|
||||||
mcol = psi_bilinear_matrix_transp_columns(m_b)
|
!
|
||||||
enddo
|
! call get_all_spin_singles( &
|
||||||
m_a = psi_bilinear_matrix_order_reverse(m_b)
|
! psi_det_beta_unique, idx0, spindet, N_int, N_det_beta_unique, &
|
||||||
|
! singles, n_singles )
|
||||||
|
!
|
||||||
|
! do j=1,n_singles
|
||||||
|
! is_single_a( singles(j) ) = .True.
|
||||||
|
! enddo
|
||||||
|
!
|
||||||
|
! ! For all alpha.beta pairs with the selected beta
|
||||||
|
! ! -----------------------------------------------
|
||||||
|
!
|
||||||
|
! kcol = psi_bilinear_matrix_columns(k_a)
|
||||||
|
! do while (kcol < i)
|
||||||
|
! k_a = k_a+1
|
||||||
|
! if (k_a > N_det) exit
|
||||||
|
! kcol = psi_bilinear_matrix_columns(k_a)
|
||||||
|
! enddo
|
||||||
|
!
|
||||||
|
! do while (kcol == i)
|
||||||
|
!
|
||||||
|
! krow = psi_bilinear_matrix_rows(k_a)
|
||||||
|
! tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int,krow)
|
||||||
|
!
|
||||||
|
! ! Loop over all alpha.beta pairs with a single exc alpha
|
||||||
|
! ! ------------------------------------------------------
|
||||||
|
!
|
||||||
|
! l_a = k_a+1
|
||||||
|
! if (l_a > N_det) exit
|
||||||
|
! lrow = psi_bilinear_matrix_rows(l_a)
|
||||||
|
! lcol = psi_bilinear_matrix_columns(l_a)
|
||||||
|
!
|
||||||
|
! do while (lrow == krow)
|
||||||
|
!
|
||||||
|
! ! Loop over all alpha.beta pairs with a single exc alpha
|
||||||
|
! ! ------------------------------------------------------
|
||||||
|
! if (is_single_a(lrow)) then
|
||||||
|
!
|
||||||
|
! tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int,lrow)
|
||||||
|
!
|
||||||
|
! ! Build list of singly excited beta
|
||||||
|
! ! ---------------------------------
|
||||||
|
!
|
||||||
|
! m_b = psi_bilinear_matrix_order_reverse(l_a)
|
||||||
|
! m_b = m_b+1
|
||||||
|
! j=1
|
||||||
|
! do while ( (mrow == lrow) )
|
||||||
|
! mcol = psi_bilinear_matrix_transp_columns(m_b)
|
||||||
|
! buffer(1:N_int,j) = psi_det_beta_unique(1:N_int,mcol)
|
||||||
|
! idx(j) = mcol
|
||||||
|
! j = j+1
|
||||||
|
! m_b = m_b+1
|
||||||
|
! if (m_b <= N_det) exit
|
||||||
|
! mrow = psi_bilinear_matrix_transp_rows(m_b)
|
||||||
|
! enddo
|
||||||
|
! j=j-1
|
||||||
|
!
|
||||||
|
! call get_all_spin_singles( &
|
||||||
|
! buffer, idx, tmp_det(1,2), N_int, j, &
|
||||||
|
! doubles, n_doubles)
|
||||||
|
!
|
||||||
|
! ! Compute Hij for all doubles
|
||||||
|
! ! ---------------------------
|
||||||
|
!
|
||||||
|
! m_b = psi_bilinear_matrix_order(l_a)+1
|
||||||
|
! mcol = psi_bilinear_matrix_transp_columns(m_b)
|
||||||
|
! do j=1,n_doubles
|
||||||
|
! tmp_det2(1:N_int,2) = psi_det_beta_unique(1:N_int, doubles(j) )
|
||||||
|
! call i_H_j_double_alpha_beta(tmp_det,tmp_det2,N_int,hij)
|
||||||
|
! do while (mcol /= doubles(j))
|
||||||
|
! m_b = m_b+1
|
||||||
|
! if (m_b > N_det) exit
|
||||||
|
! mcol = psi_bilinear_matrix_transp_columns(m_b)
|
||||||
|
! enddo
|
||||||
|
! m_a = psi_bilinear_matrix_order_reverse(m_b)
|
||||||
! v_0(m_a, 1:N_st) += hij * psi_bilinear_matrix_values(k_a,1:N_st)
|
! v_0(m_a, 1:N_st) += hij * psi_bilinear_matrix_values(k_a,1:N_st)
|
||||||
! v_0(k_a, 1:N_st) += hij * psi_bilinear_matrix_values(m_a,1:N_st)
|
! v_0(k_a, 1:N_st) += hij * psi_bilinear_matrix_values(m_a,1:N_st)
|
||||||
enddo
|
! enddo
|
||||||
|
!
|
||||||
endif
|
! endif
|
||||||
l_a = l_a+1
|
! l_a = l_a+1
|
||||||
if (l_a > N_det) exit
|
! if (l_a > N_det) exit
|
||||||
lrow = psi_bilinear_matrix_rows(l_a)
|
! lrow = psi_bilinear_matrix_rows(l_a)
|
||||||
lcol = psi_bilinear_matrix_columns(l_a)
|
! lcol = psi_bilinear_matrix_columns(l_a)
|
||||||
enddo
|
! enddo
|
||||||
|
!
|
||||||
k_b = k_b+1
|
! k_b = k_b+1
|
||||||
if (k_b > N_det) exit
|
! if (k_b > N_det) exit
|
||||||
kcol = psi_bilinear_matrix_transp_columns(k_b)
|
! kcol = psi_bilinear_matrix_transp_columns(k_b)
|
||||||
enddo
|
! enddo
|
||||||
|
!
|
||||||
do j=1,n_singles
|
! do j=1,n_singles
|
||||||
is_single_a( singles(j) ) = .False.
|
! is_single_a( singles(j) ) = .False.
|
||||||
enddo
|
! enddo
|
||||||
|
!
|
||||||
enddo
|
! enddo
|
||||||
|
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
@ -946,7 +1027,7 @@ subroutine H_S2_u_0_nstates_test(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze
|
||||||
integer :: degree
|
integer :: degree
|
||||||
integer :: exc(0:2,2,2)
|
integer :: exc(0:2,2,2)
|
||||||
call get_excitation(keys_tmp(1,1,j),keys_tmp(1,1,i),exc,degree,phase,Nint)
|
call get_excitation(keys_tmp(1,1,j),keys_tmp(1,1,i),exc,degree,phase,Nint)
|
||||||
if ((degree == 2).and.(exc(0,1,1)==1)) cycle
|
! if ((degree == 2).and.(exc(0,1,1)==1)) cycle
|
||||||
! if ((degree > 1)) cycle
|
! if ((degree > 1)) cycle
|
||||||
! if (exc(0,1,2) /= 0) cycle
|
! if (exc(0,1,2) /= 0) cycle
|
||||||
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
|
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
|
||||||
|
|
|
||||||
|
|
@ -2566,13 +2566,14 @@ subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij)
|
||||||
double precision, intent(out) :: hij
|
double precision, intent(out) :: hij
|
||||||
|
|
||||||
integer :: exc(0:2,2,2)
|
integer :: exc(0:2,2,2)
|
||||||
double precision :: phase
|
double precision :: phase, phase2
|
||||||
double precision, external :: get_mo_bielec_integral
|
double precision, external :: get_mo_bielec_integral
|
||||||
|
|
||||||
PROVIDE big_array_exchange_integrals mo_bielec_integrals_in_map
|
PROVIDE big_array_exchange_integrals mo_bielec_integrals_in_map
|
||||||
|
|
||||||
call get_mono_excitation_spin(key_i(1,1),key_j(1,1),exc(0,1,1),phase,Nint)
|
call get_mono_excitation_spin(key_i(1,1),key_j(1,1),exc(0,1,1),phase,Nint)
|
||||||
call get_mono_excitation_spin(key_i(1,2),key_j(1,2),exc(0,1,2),phase,Nint)
|
call get_mono_excitation_spin(key_i(1,2),key_j(1,2),exc(0,1,2),phase2,Nint)
|
||||||
|
phase = phase*phase2
|
||||||
if (exc(1,1,1) == exc(1,2,2)) then
|
if (exc(1,1,1) == exc(1,2,2)) then
|
||||||
hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
|
hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
|
||||||
else if (exc(1,2,1) == exc(1,1,2)) then
|
else if (exc(1,2,1) == exc(1,1,2)) then
|
||||||
|
|
|
||||||
|
|
@ -389,6 +389,7 @@ BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_values, (N_det,N_states)
|
||||||
&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_rows , (N_det) ]
|
&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_rows , (N_det) ]
|
||||||
&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_columns, (N_det) ]
|
&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_columns, (N_det) ]
|
||||||
&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order , (N_det) ]
|
&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order , (N_det) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_columns_loc, (N_det_beta_unique+1) ]
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
|
|
@ -428,6 +429,17 @@ BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_values, (N_det,N_states)
|
||||||
do l=1,N_states
|
do l=1,N_states
|
||||||
call dset_order(psi_bilinear_matrix_values(1,l),psi_bilinear_matrix_order,N_det)
|
call dset_order(psi_bilinear_matrix_values(1,l),psi_bilinear_matrix_order,N_det)
|
||||||
enddo
|
enddo
|
||||||
|
psi_bilinear_matrix_columns_loc(1:N_det_beta_unique) = -1
|
||||||
|
psi_bilinear_matrix_columns_loc(1) = 1
|
||||||
|
do k=2,N_det
|
||||||
|
if (psi_bilinear_matrix_columns(k) == psi_bilinear_matrix_columns(k-1)) then
|
||||||
|
cycle
|
||||||
|
else
|
||||||
|
l = psi_bilinear_matrix_columns(k)
|
||||||
|
psi_bilinear_matrix_columns_loc(l) = k
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
psi_bilinear_matrix_columns_loc(N_det_beta_unique+1) = N_det+1
|
||||||
deallocate(to_sort)
|
deallocate(to_sort)
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
|
||||||
Loading…
Reference in New Issue
Block a user