2017-04-14 12:04:21 +02:00
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double precision function diag_S_mat_elem(key_i,Nint)
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implicit none
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use bitmasks
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include 'Utils/constants.include.F'
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integer :: Nint
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integer(bit_kind), intent(in) :: key_i(Nint,2)
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BEGIN_DOC
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! Returns <i|S^2|i>
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END_DOC
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integer :: nup, i
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integer(bit_kind) :: xorvec(N_int_max)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xorvec
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do i=1,Nint
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xorvec(i) = xor(key_i(i,1),key_i(i,2))
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enddo
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do i=1,Nint
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xorvec(i) = iand(xorvec(i),key_i(i,1))
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enddo
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nup = 0
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do i=1,Nint
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if (xorvec(i) /= 0_bit_kind) then
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nup += popcnt(xorvec(i))
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endif
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enddo
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diag_S_mat_elem = dble(nup)
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end
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2016-09-27 15:55:38 +02:00
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subroutine get_s2(key_i,key_j,Nint,s2)
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2016-11-09 22:00:44 +01:00
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implicit none
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use bitmasks
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BEGIN_DOC
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! Returns <S^2>
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: key_i(Nint,2)
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integer(bit_kind), intent(in) :: key_j(Nint,2)
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double precision, intent(out) :: s2
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integer :: exc(0:2,2,2)
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integer :: degree
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double precision :: phase_spsm
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integer :: nup, i
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s2 = 0.d0
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!$FORCEINLINE
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call get_excitation_degree(key_i,key_j,degree,Nint)
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select case (degree)
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case(2)
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call get_double_excitation(key_j,key_i,exc,phase_spsm,Nint)
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if (exc(0,1,1) == 1) then ! Mono alpha + mono-beta
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if ( (exc(1,1,1) == exc(1,2,2)).and.(exc(1,1,2) == exc(1,2,1)) ) then
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s2 = -phase_spsm
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endif
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endif
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case(0)
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2017-04-14 12:04:21 +02:00
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double precision, external :: diag_S_mat_elem
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!DIR$ FORCEINLINE
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s2 = diag_S_mat_elem(key_i,Nint)
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2016-11-09 22:00:44 +01:00
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end select
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2015-04-20 16:45:06 +02:00
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end
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BEGIN_PROVIDER [ double precision, S_z ]
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&BEGIN_PROVIDER [ double precision, S_z2_Sz ]
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implicit none
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BEGIN_DOC
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! z component of the Spin
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END_DOC
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S_z = 0.5d0*dble(elec_alpha_num-elec_beta_num)
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S_z2_Sz = S_z*(S_z-1.d0)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, expected_s2]
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implicit none
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BEGIN_DOC
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! Expected value of S2 : S*(S+1)
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END_DOC
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logical :: has_expected_s2
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call ezfio_has_determinants_expected_s2(has_expected_s2)
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if (has_expected_s2) then
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call ezfio_get_determinants_expected_s2(expected_s2)
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else
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double precision :: S
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S = (elec_alpha_num-elec_beta_num)*0.5d0
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expected_s2 = S * (S+1.d0)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, s2_values, (N_states) ]
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implicit none
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BEGIN_DOC
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! array of the averaged values of the S^2 operator on the various states
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END_DOC
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integer :: i
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2016-09-23 10:01:26 +02:00
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call u_0_S2_u_0(s2_values,psi_coef,n_det,psi_det,N_int,N_states,psi_det_size)
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2015-04-20 16:45:06 +02:00
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END_PROVIDER
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2015-07-14 00:19:45 +02:00
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2016-09-23 10:01:26 +02:00
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subroutine u_0_S2_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
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2015-11-01 08:57:01 +01:00
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use bitmasks
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2016-09-16 23:45:03 +02:00
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implicit none
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BEGIN_DOC
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! Computes e_0 = <u_0|S2|u_0>/<u_0|u_0>
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!
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! n : number of determinants
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!
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END_DOC
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integer, intent(in) :: n,Nint, N_st, sze_8
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double precision, intent(out) :: e_0(N_st)
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double precision, intent(in) :: u_0(sze_8,N_st)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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double precision, allocatable :: v_0(:,:)
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double precision :: u_dot_u,u_dot_v
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integer :: i,j
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allocate (v_0(sze_8,N_st))
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call S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
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do i=1,N_st
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e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n) + S_z2_Sz
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enddo
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2016-09-16 23:00:13 +02:00
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end
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2016-09-16 23:45:03 +02:00
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subroutine S2_u_0(v_0,u_0,n,keys_tmp,Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Computes v_0 = S^2|u_0>
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!
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! n : number of determinants
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!
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END_DOC
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integer, intent(in) :: n,Nint
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double precision, intent(out) :: v_0(n)
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double precision, intent(in) :: u_0(n)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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call S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,1,n)
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end
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subroutine S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
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2016-09-16 23:00:13 +02:00
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use bitmasks
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implicit none
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BEGIN_DOC
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2016-09-16 23:45:03 +02:00
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! Computes v_0 = S^2|u_0>
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2016-09-16 23:00:13 +02:00
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!
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! n : number of determinants
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!
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END_DOC
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integer, intent(in) :: N_st,n,Nint, sze_8
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2016-09-16 23:45:03 +02:00
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double precision, intent(out) :: v_0(sze_8,N_st)
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2016-09-16 23:00:13 +02:00
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double precision, intent(in) :: u_0(sze_8,N_st)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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double precision :: s2_tmp
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2016-09-16 23:45:03 +02:00
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double precision, allocatable :: vt(:,:)
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2016-09-16 23:00:13 +02:00
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integer :: i,j,k,l, jj,ii
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integer :: i0, j0
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integer, allocatable :: shortcut(:,:), sort_idx(:,:)
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integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
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integer(bit_kind) :: sorted_i(Nint)
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integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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ASSERT (n>0)
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2016-09-20 17:29:02 +02:00
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PROVIDE ref_bitmask_energy
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2016-09-16 23:00:13 +02:00
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allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
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2016-09-16 23:45:03 +02:00
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v_0 = 0.d0
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2016-09-16 23:00:13 +02:00
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call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
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call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
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!$OMP PARALLEL DEFAULT(NONE) &
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2016-09-16 23:45:03 +02:00
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!$OMP PRIVATE(i,s2_tmp,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
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!$OMP SHARED(n,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version,N_st,sze_8)
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allocate(vt(sze_8,N_st))
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vt = 0.d0
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2016-09-16 23:00:13 +02:00
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!$OMP DO SCHEDULE(dynamic)
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do sh=1,shortcut(0,1)
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do sh2=sh,shortcut(0,1)
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exa = 0
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do ni=1,Nint
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exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
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end do
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if(exa > 2) then
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cycle
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end if
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do i=shortcut(sh,1),shortcut(sh+1,1)-1
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org_i = sort_idx(i,1)
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if(sh==sh2) then
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endi = i-1
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else
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endi = shortcut(sh2+1,1)-1
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end if
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do ni=1,Nint
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sorted_i(ni) = sorted(ni,i,1)
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enddo
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do j=shortcut(sh2,1),endi
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org_j = sort_idx(j,1)
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ext = exa
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do ni=1,Nint
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ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
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end do
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if(ext <= 4) then
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2016-09-27 15:55:38 +02:00
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call get_s2(keys_tmp(1,1,org_i),keys_tmp(1,1,org_j),Nint,s2_tmp)
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2016-09-16 23:00:13 +02:00
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do istate=1,N_st
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2016-09-16 23:45:03 +02:00
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vt (org_i,istate) = vt (org_i,istate) + s2_tmp*u_0(org_j,istate)
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vt (org_j,istate) = vt (org_j,istate) + s2_tmp*u_0(org_i,istate)
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2016-09-16 23:00:13 +02:00
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enddo
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endif
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP DO SCHEDULE(dynamic)
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do sh=1,shortcut(0,2)
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do i=shortcut(sh,2),shortcut(sh+1,2)-1
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org_i = sort_idx(i,2)
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do j=shortcut(sh,2),i-1
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org_j = sort_idx(j,2)
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ext = 0
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do ni=1,Nint
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ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
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end do
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if(ext == 4) then
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2016-09-27 15:55:38 +02:00
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call get_s2(keys_tmp(1,1,org_i),keys_tmp(1,1,org_j),Nint,s2_tmp)
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2016-09-16 23:00:13 +02:00
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do istate=1,N_st
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2016-09-16 23:45:03 +02:00
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vt (org_i,istate) = vt (org_i,istate) + s2_tmp*u_0(org_j,istate)
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vt (org_j,istate) = vt (org_j,istate) + s2_tmp*u_0(org_i,istate)
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2016-09-16 23:00:13 +02:00
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enddo
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end if
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end do
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end do
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enddo
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!$OMP END DO NOWAIT
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do istate=1,N_st
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2016-09-16 23:45:03 +02:00
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do i=n,1,-1
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2017-03-06 18:55:53 +01:00
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!$OMP ATOMIC
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2016-09-16 23:45:03 +02:00
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v_0(i,istate) = v_0(i,istate) + vt(i,istate)
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enddo
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2016-09-16 23:00:13 +02:00
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enddo
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2016-09-16 23:45:03 +02:00
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deallocate(vt)
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2016-09-16 23:00:13 +02:00
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!$OMP END PARALLEL
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do i=1,n
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2016-09-27 15:55:38 +02:00
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call get_s2(keys_tmp(1,1,i),keys_tmp(1,1,i),Nint,s2_tmp)
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2016-09-16 23:00:13 +02:00
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do istate=1,N_st
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2016-09-16 23:45:03 +02:00
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v_0(i,istate) += s2_tmp * u_0(i,istate)
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2016-09-16 23:00:13 +02:00
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enddo
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enddo
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2016-09-16 23:45:03 +02:00
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2016-09-16 23:00:13 +02:00
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deallocate (shortcut, sort_idx, sorted, version)
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end
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2016-02-16 17:43:26 +01:00
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subroutine get_uJ_s2_uI(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_keys,s2,nstates)
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2016-08-04 15:15:14 +02:00
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implicit none
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use bitmasks
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integer, intent(in) :: n,nmax_coefs,nmax_keys,nstates
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2017-04-12 19:29:21 +02:00
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integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax_keys)
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2016-08-04 15:15:14 +02:00
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double precision, intent(in) :: psi_coefs_tmp(nmax_coefs,nstates)
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double precision, intent(out) :: s2(nstates,nstates)
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double precision :: s2_tmp,accu
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integer :: i,j,l,jj,ll,kk
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integer, allocatable :: idx(:)
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BEGIN_DOC
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! returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
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! psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
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END_DOC
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s2 = 0.d0
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do ll = 1, nstates
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do jj = 1, nstates
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accu = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE (i,j,kk,idx,s2_tmp) &
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!$OMP SHARED (ll,jj,psi_keys_tmp,psi_coefs_tmp,N_int,n,nstates)&
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!$OMP REDUCTION(+:accu)
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allocate(idx(0:n))
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!$OMP DO SCHEDULE(dynamic)
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do i = n,1,-1 ! Better OMP scheduling
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2016-09-27 15:55:38 +02:00
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call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),N_int,s2_tmp)
|
2016-08-04 15:15:14 +02:00
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|
accu += psi_coefs_tmp(i,ll) * s2_tmp * psi_coefs_tmp(i,jj)
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|
|
call filter_connected(psi_keys_tmp,psi_keys_tmp(1,1,i),N_int,i-1,idx)
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|
do kk=1,idx(0)
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|
|
|
j = idx(kk)
|
2016-09-27 15:55:38 +02:00
|
|
|
call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),N_int,s2_tmp)
|
2016-08-04 15:15:14 +02:00
|
|
|
accu += psi_coefs_tmp(i,ll) * s2_tmp * psi_coefs_tmp(j,jj) + psi_coefs_tmp(i,jj) * s2_tmp * psi_coefs_tmp(j,ll)
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|
enddo
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enddo
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|
|
!$OMP END DO
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|
|
deallocate(idx)
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|
|
|
!$OMP END PARALLEL
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|
|
s2(ll,jj) += accu
|
2016-02-16 17:43:26 +01:00
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|
enddo
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enddo
|
2016-08-04 15:15:14 +02:00
|
|
|
do i = 1, nstates
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|
|
|
do j =i+1,nstates
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|
|
accu = 0.5d0 * (s2(i,j) + s2(j,i))
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|
|
|
s2(i,j) = accu
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|
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|
s2(j,i) = accu
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|
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|
enddo
|
2016-02-16 17:43:26 +01:00
|
|
|
enddo
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|
|
end
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|
|
|
|
2016-09-16 23:45:03 +02:00
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|
subroutine diagonalize_s2_betweenstates(keys_tmp,u_0,n,nmax_keys,nmax_coefs,nstates,s2_eigvalues)
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2016-09-24 02:03:22 +02:00
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|
BEGIN_DOC
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! You enter with nstates vectors in u_0 that may be coupled by S^2
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|
|
! The subroutine diagonalize the S^2 operator in the basis of these states.
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|
|
! The vectors that you obtain in output are no more coupled by S^2,
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|
|
! which does not necessary mean that they are eigenfunction of S^2.
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|
|
|
! n,nmax,nstates = number of determinants, physical dimension of the arrays and number of states
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|
|
! keys_tmp = array of integer(bit_kind) that represents the determinants
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|
|
! psi_coefs(i,j) = coeff of the ith determinant in the jth state
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|
|
! VECTORS ARE SUPPOSED TO BE ORTHONORMAL IN INPUT
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|
|
END_DOC
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|
|
implicit none
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|
|
|
use bitmasks
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|
|
integer, intent(in) :: n,nmax_keys,nmax_coefs,nstates
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|
integer(bit_kind), intent(in) :: keys_tmp(N_int,2,nmax_keys)
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|
|
double precision, intent(inout) :: u_0(nmax_coefs,nstates)
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|
|
double precision, intent(out) :: s2_eigvalues(nstates)
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|
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|
|
|
double precision,allocatable :: s2(:,:),overlap(:,:)
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|
|
double precision, allocatable :: eigvectors(:,:,:)
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|
|
|
integer :: i,j,k
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|
|
double precision, allocatable :: psi_coefs_tmp(:,:)
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|
|
|
double precision :: accu,coef_contract
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|
|
double precision :: u_dot_u,u_dot_v
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|
|
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|
|
print*,''
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|
|
|
print*,'*********************************************************************'
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|
|
|
print*,'Cleaning the various vectors by diagonalization of the S^2 matrix ...'
|
|
|
|
print*,''
|
|
|
|
print*,'nstates = ',nstates
|
|
|
|
allocate(s2(nstates,nstates),overlap(nstates,nstates))
|
|
|
|
overlap = 0.d0
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|
|
|
call dgemm('T','N',nstates,nstates,n, 1.d0, u_0, size(u_0,1), &
|
|
|
|
u_0, size(u_0,1), 0.d0, overlap, size(overlap,1))
|
|
|
|
call ortho_lowdin(overlap,size(overlap,1),nstates,u_0,size(u_0,1),n)
|
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|
|
|
|
|
|
double precision, allocatable :: v_0(:,:)
|
|
|
|
allocate ( v_0(size(u_0,1),nstates) )
|
|
|
|
call S2_u_0_nstates(v_0,u_0,n,keys_tmp,N_int,nstates,size(u_0,1))
|
|
|
|
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|
|
|
call dgemm('T','N',nstates,nstates,n, 1.d0, u_0, size(u_0,1), &
|
|
|
|
v_0, size(v_0,1), 0.d0, s2, size(s2,1))
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|
|
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|
|
|
print*,'S^2 matrix in the basis of the states considered'
|
|
|
|
do i = 1, nstates
|
2017-04-12 19:29:21 +02:00
|
|
|
write(*,'(100(F5.2,1X))')s2(i,:)
|
2016-09-16 23:45:03 +02:00
|
|
|
enddo
|
2016-09-24 02:03:22 +02:00
|
|
|
|
|
|
|
double precision :: accu_precision_diag,accu_precision_of_diag
|
|
|
|
accu_precision_diag = 0.d0
|
|
|
|
accu_precision_of_diag = 0.d0
|
|
|
|
do i = 1, nstates
|
|
|
|
! Do not combine states of the same spin symmetry
|
|
|
|
do j = i+1, nstates
|
|
|
|
if( dabs(s2(i,i) - s2(j,j)) .le.0.5d0) then
|
|
|
|
s2(i,j) = 0.d0
|
|
|
|
s2(j,i) = 0.d0
|
|
|
|
endif
|
|
|
|
enddo
|
|
|
|
! Do not rotate if the diagonal is correct
|
|
|
|
if( dabs(s2(i,i) - expected_s2).le.5.d-3) then
|
|
|
|
do j = 1, nstates
|
|
|
|
if (j==i) cycle
|
|
|
|
s2(i,j) = 0.d0
|
|
|
|
s2(j,i) = 0.d0
|
|
|
|
enddo
|
|
|
|
endif
|
2016-02-16 17:43:26 +01:00
|
|
|
enddo
|
2016-09-24 02:03:22 +02:00
|
|
|
|
|
|
|
print*,'Modified S^2 matrix that will be diagonalized'
|
|
|
|
do i = 1, nstates
|
2017-04-12 19:29:21 +02:00
|
|
|
write(*,'(10(F5.2,1X))')s2(i,:)
|
2016-09-24 02:03:22 +02:00
|
|
|
s2(i,i) = s2(i,i)
|
2016-02-16 17:43:26 +01:00
|
|
|
enddo
|
2016-09-24 02:03:22 +02:00
|
|
|
|
|
|
|
allocate(eigvectors(nstates,nstates,2))
|
|
|
|
! call svd(s2, size(s2,1), eigvectors, size(eigvectors,1), s2_eigvalues,&
|
|
|
|
! eigvectors(1,1,2), size(eigvectors,1), nstates, nstates)
|
2016-02-16 17:43:26 +01:00
|
|
|
|
2016-09-24 02:03:22 +02:00
|
|
|
call lapack_diagd(s2_eigvalues,eigvectors,s2,nstates,nstates)
|
|
|
|
print*,'Eigenvalues'
|
2016-09-26 20:34:16 +02:00
|
|
|
double precision :: t(nstates)
|
|
|
|
integer :: iorder(nstates)
|
2016-09-24 02:03:22 +02:00
|
|
|
do i = 1, nstates
|
|
|
|
t(i) = dabs(s2_eigvalues(i))
|
|
|
|
iorder(i) = i
|
|
|
|
enddo
|
|
|
|
call dsort(t,iorder,nstates)
|
2016-02-16 17:43:26 +01:00
|
|
|
|
2016-09-24 02:03:22 +02:00
|
|
|
do i = 1, nstates
|
|
|
|
s2_eigvalues(i) = t(i)
|
|
|
|
do j=1,nstates
|
|
|
|
eigvectors(j,i,2) = eigvectors(j,iorder(i),1)
|
|
|
|
enddo
|
|
|
|
print*,'s2 = ',s2_eigvalues(i)
|
|
|
|
enddo
|
|
|
|
|
|
|
|
allocate(psi_coefs_tmp(nmax_coefs,nstates))
|
|
|
|
psi_coefs_tmp = 0.d0
|
|
|
|
do j = 1, nstates
|
|
|
|
do k = 1, nstates
|
|
|
|
coef_contract = eigvectors(k,j,2) ! <phi_k|Psi_j>
|
|
|
|
do i = 1, n_det
|
|
|
|
psi_coefs_tmp(i,j) += u_0(i,k) * coef_contract
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
do j = 1, nstates
|
|
|
|
accu = 1.d0/u_dot_u(psi_coefs_tmp(1,j),n_det)
|
|
|
|
do i = 1, n_det
|
|
|
|
u_0(i,j) = psi_coefs_tmp(i,j) * accu
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
|
|
|
|
deallocate(s2,v_0,eigvectors,psi_coefs_tmp,overlap )
|
|
|
|
|
2016-02-16 17:43:26 +01:00
|
|
|
end
|
2015-11-01 08:57:01 +01:00
|
|
|
|
2016-09-27 15:55:38 +02:00
|
|
|
subroutine i_S2_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_S2_psi_array)
|
|
|
|
use bitmasks
|
|
|
|
implicit none
|
|
|
|
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate,idx_key(Ndet), N_minilist
|
|
|
|
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
|
|
|
|
integer(bit_kind), intent(in) :: key(Nint,2)
|
|
|
|
double precision, intent(in) :: coef(Ndet_max,Nstate)
|
|
|
|
double precision, intent(out) :: i_S2_psi_array(Nstate)
|
|
|
|
|
|
|
|
integer :: i, ii,j, i_in_key, i_in_coef
|
|
|
|
double precision :: phase
|
|
|
|
integer :: exc(0:2,2,2)
|
|
|
|
double precision :: s2ij
|
|
|
|
integer :: idx(0:Ndet)
|
|
|
|
BEGIN_DOC
|
|
|
|
! Computes <i|S2|Psi> = \sum_J c_J <i|S2|J>.
|
|
|
|
!
|
|
|
|
! Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
|
|
|
|
! is connected. The |J> are searched in short pre-computed lists.
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
ASSERT (Nint > 0)
|
|
|
|
ASSERT (N_int == Nint)
|
|
|
|
ASSERT (Nstate > 0)
|
|
|
|
ASSERT (Ndet > 0)
|
|
|
|
ASSERT (Ndet_max >= Ndet)
|
|
|
|
i_S2_psi_array = 0.d0
|
|
|
|
|
|
|
|
call filter_connected_i_H_psi0(keys,key,Nint,N_minilist,idx)
|
|
|
|
if (Nstate == 1) then
|
|
|
|
|
|
|
|
do ii=1,idx(0)
|
|
|
|
i_in_key = idx(ii)
|
|
|
|
i_in_coef = idx_key(idx(ii))
|
|
|
|
!DIR$ FORCEINLINE
|
|
|
|
call get_s2(keys(1,1,i_in_key),key,Nint,s2ij)
|
|
|
|
! TODO : Cache misses
|
|
|
|
i_S2_psi_array(1) = i_S2_psi_array(1) + coef(i_in_coef,1)*s2ij
|
|
|
|
enddo
|
|
|
|
|
|
|
|
else
|
|
|
|
|
|
|
|
do ii=1,idx(0)
|
|
|
|
i_in_key = idx(ii)
|
|
|
|
i_in_coef = idx_key(idx(ii))
|
|
|
|
!DIR$ FORCEINLINE
|
|
|
|
call get_s2(keys(1,1,i_in_key),key,Nint,s2ij)
|
|
|
|
do j = 1, Nstate
|
|
|
|
i_S2_psi_array(j) = i_S2_psi_array(j) + coef(i_in_coef,j)*s2ij
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
|
|
|
|
endif
|
|
|
|
|
|
|
|
end
|