LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00
Code Issues Releases Wiki Activity

Fast davidson

Browse Source
This commit is contained in:
Anthony Scemama 2017-04-14 11:18:13 +02:00
parent 77f38a94a2
commit 26c591c183
1 changed files with 30 additions and 137 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

167
src/Davidson/u0Hu0.irp.f
View File

@ -659,6 +659,30 @@ subroutine H_S2_u_0_nstates_new(v_0,s_0,N_st,sze_8)
is_single_b(N_det_beta_unique), &
idx(maxab), idx0(maxab))
do i=1,maxab
idx0(i) = i
enddo
! Prepare the array of all alpha single excitations
! -------------------------------------------------
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( &
psi_det_alpha_unique, idx0, spindet, N_int, N_det_alpha_unique,&
singles, n_singles)
n_singles_max = max(n_singles_max, n_singles)
enddo
allocate (singles_a(0:n_singles_max, N_det_alpha_unique))
do i=1,N_det_alpha_unique
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
v_0 = 0.d0
do k_a=1,N_det
@ -807,35 +831,8 @@ subroutine H_S2_u_0_nstates_new(v_0,s_0,N_st,sze_8)
! Alpha/Beta double excitations
! =============================
do i=1,maxab
idx0(i) = i
enddo
! Prepare the array of all alpha single excitations
! -------------------------------------------------
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( &
psi_det_alpha_unique, idx0, spindet, N_int, N_det_alpha_unique,&
singles, n_singles)
n_singles_max = max(n_singles_max, n_singles)
enddo
allocate (singles_a(0:n_singles_max, N_det_alpha_unique))
do i=1,N_det_alpha_unique
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
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)
@ -864,11 +861,14 @@ subroutine H_S2_u_0_nstates_new(v_0,s_0,N_st,sze_8)
do i=1,n_singles
lcol = singles(i)
! TODO cycle if lcol <= kcol
if (lcol <= kcol) cycle
tmp_det2(1:N_int,2) = psi_det_beta_unique(1:N_int, lcol)
l_a = psi_bilinear_matrix_columns_loc(lcol)
! TODO loop
do while (l_a <= k_a)
l_a += 1
enddo
do while ( l_a < psi_bilinear_matrix_columns_loc(lcol+1) )
lrow = psi_bilinear_matrix_rows(l_a)
@ -877,6 +877,7 @@ subroutine H_S2_u_0_nstates_new(v_0,s_0,N_st,sze_8)
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)
v_0(l_a, 1:N_st) += hij * psi_bilinear_matrix_values(k_a,1:N_st)
endif
l_a += 1
@ -885,114 +886,6 @@ subroutine H_S2_u_0_nstates_new(v_0,s_0,N_st,sze_8)
enddo
!----
! k_a=1
! 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)
!
! call get_all_spin_singles( &
! 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(k_a, 1:N_st) += hij * psi_bilinear_matrix_values(m_a,1:N_st)
! enddo
!
! endif
! l_a = l_a+1
! if (l_a > N_det) exit
! lrow = psi_bilinear_matrix_rows(l_a)
! lcol = psi_bilinear_matrix_columns(l_a)
! enddo
!
! k_b = k_b+1
! if (k_b > N_det) exit
! kcol = psi_bilinear_matrix_transp_columns(k_b)
! enddo
!
! do j=1,n_singles
! is_single_a( singles(j) ) = .False.
! enddo
!
! enddo
end