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working on pert rdms
This commit is contained in:
Emmanuel Giner
parent
25b20651ba
commit
b1c7c121b2
166
src/cipsi/pert_rdm_providers.irp.f
Normal file
166
src/cipsi/pert_rdm_providers.irp.f
Normal file
@ -0,0 +1,166 @@
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use bitmasks
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BEGIN_PROVIDER [logical , pert_2rdm ]
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implicit none
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pert_2rdm = .False.
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_orb_pert_rdm]
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implicit none
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n_orb_pert_rdm = n_act_orb
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END_PROVIDER
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BEGIN_PROVIDER [integer, list_orb_reverse_pert_rdm, (mo_num)]
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implicit none
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list_orb_reverse_pert_rdm = list_act_reverse
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END_PROVIDER
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BEGIN_PROVIDER [integer, list_orb_pert_rdm, (n_orb_pert_rdm)]
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implicit none
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list_orb_pert_rdm = list_act
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END_PROVIDER
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subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf, psi_det_connection, psi_coef_connection, n_det_connection)
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use bitmasks
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use selection_types
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implicit none
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integer, intent(in) :: n_det_connection
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double precision, intent(in) :: psi_coef_connection(n_det_connection,N_states)
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integer(bit_kind), intent(in) :: psi_det_connection(N_int,2,n_det_connection)
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integer, intent(in) :: i_generator, sp, h1, h2
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double precision, intent(in) :: mat(N_states, mo_num, mo_num)
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logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num)
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double precision, intent(in) :: fock_diag_tmp(mo_num)
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double precision, intent(in) :: E0(N_states)
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double precision, intent(inout) :: pt2(N_states)
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double precision, intent(inout) :: variance(N_states)
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double precision, intent(inout) :: norm(N_states)
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type(selection_buffer), intent(inout) :: buf
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logical :: ok
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integer :: s1, s2, p1, p2, ib, j, istate
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integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
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double precision :: e_pert, delta_E, val, Hii, sum_e_pert, tmp, alpha_h_psi, coef(N_states)
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double precision, external :: diag_H_mat_elem_fock
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double precision :: E_shift
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logical, external :: detEq
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double precision, allocatable :: values(:)
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integer, allocatable :: keys(:,:)
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integer :: nkeys
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integer :: sze_buff
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sze_buff = 5 * mo_num ** 2
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allocate(keys(4,sze_buff),values(sze_buff))
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nkeys = 0
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if(sp == 3) then
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s1 = 1
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s2 = 2
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else
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s1 = sp
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s2 = sp
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end if
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call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
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E_shift = 0.d0
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if (h0_type == 'SOP') then
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j = det_to_occ_pattern(i_generator)
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E_shift = psi_det_Hii(i_generator) - psi_occ_pattern_Hii(j)
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endif
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do p1=1,mo_num
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if(bannedOrb(p1, s1)) cycle
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ib = 1
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if(sp /= 3) ib = p1+1
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do p2=ib,mo_num
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! -----
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! /!\ Generating only single excited determinants doesn't work because a
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! determinant generated by a single excitation may be doubly excited wrt
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! to a determinant of the future. In that case, the determinant will be
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! detected as already generated when generating in the future with a
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! double excitation.
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!
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! if (.not.do_singles) then
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! if ((h1 == p1) .or. (h2 == p2)) then
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! cycle
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! endif
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! endif
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!
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! if (.not.do_doubles) then
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! if ((h1 /= p1).and.(h2 /= p2)) then
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! cycle
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! endif
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! endif
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! -----
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if(bannedOrb(p2, s2)) cycle
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if(banned(p1,p2)) cycle
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if( sum(abs(mat(1:N_states, p1, p2))) == 0d0) cycle
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call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
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if (do_only_cas) then
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integer, external :: number_of_holes, number_of_particles
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if (number_of_particles(det)>0) then
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cycle
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endif
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if (number_of_holes(det)>0) then
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cycle
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endif
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endif
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if (do_ddci) then
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logical, external :: is_a_two_holes_two_particles
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if (is_a_two_holes_two_particles(det)) then
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cycle
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endif
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endif
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if (do_only_1h1p) then
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logical, external :: is_a_1h1p
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if (.not.is_a_1h1p(det)) cycle
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endif
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Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
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sum_e_pert = 0d0
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do istate=1,N_states
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delta_E = E0(istate) - Hii + E_shift
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alpha_h_psi = mat(istate, p1, p2)
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val = alpha_h_psi + alpha_h_psi
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tmp = dsqrt(delta_E * delta_E + val * val)
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if (delta_E < 0.d0) then
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tmp = -tmp
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endif
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e_pert = 0.5d0 * (tmp - delta_E)
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coef(istate) = e_pert / alpha_h_psi
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pt2(istate) = pt2(istate) + e_pert
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variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
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norm(istate) = norm(istate) + coef(istate) * coef(istate)
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if (weight_selection /= 5) then
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! Energy selection
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sum_e_pert = sum_e_pert + e_pert * selection_weight(istate)
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else
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! Variance selection
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sum_e_pert = sum_e_pert - alpha_h_psi * alpha_h_psi * selection_weight(istate)
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endif
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end do
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call give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connection,n_det_connection,nkeys,keys,values,sze_buff)
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if(sum_e_pert <= buf%mini) then
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call add_to_selection_buffer(buf, det, sum_e_pert)
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end if
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end do
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end do
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end
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@ -1,9 +1,5 @@
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use bitmasks
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BEGIN_PROVIDER [logical , pert_2rdm ]
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implicit none
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pert_2rdm = .False.
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END_PROVIDER
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use bitmasks
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BEGIN_PROVIDER [ double precision, pt2_match_weight, (N_states) ]
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implicit none
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@ -768,148 +764,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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end do
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end
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subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf, psi_det_connection, psi_coef_connection, n_det_connection)
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use bitmasks
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use selection_types
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implicit none
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integer, intent(in) :: n_det_connection
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double precision, intent(in) :: psi_coef_connection(n_det_connection,N_states)
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integer(bit_kind), intent(in) :: psi_det_connection(N_int,2,n_det_connection)
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integer, intent(in) :: i_generator, sp, h1, h2
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double precision, intent(in) :: mat(N_states, mo_num, mo_num)
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logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num)
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double precision, intent(in) :: fock_diag_tmp(mo_num)
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double precision, intent(in) :: E0(N_states)
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double precision, intent(inout) :: pt2(N_states)
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double precision, intent(inout) :: variance(N_states)
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double precision, intent(inout) :: norm(N_states)
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type(selection_buffer), intent(inout) :: buf
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logical :: ok
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integer :: s1, s2, p1, p2, ib, j, istate
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integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
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double precision :: e_pert, delta_E, val, Hii, sum_e_pert, tmp, alpha_h_psi, coef(N_states)
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double precision, external :: diag_H_mat_elem_fock
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double precision :: E_shift
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logical, external :: detEq
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double precision, allocatable :: values(:)
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integer, allocatable :: keys(:,:)
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integer :: nkeys
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integer :: sze_buff
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sze_buff = 5 * mo_num ** 2
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allocate(keys(4,sze_buff),values(sze_buff))
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nkeys = 0
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if(sp == 3) then
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s1 = 1
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s2 = 2
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else
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s1 = sp
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s2 = sp
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end if
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call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
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E_shift = 0.d0
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if (h0_type == 'SOP') then
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j = det_to_occ_pattern(i_generator)
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E_shift = psi_det_Hii(i_generator) - psi_occ_pattern_Hii(j)
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endif
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do p1=1,mo_num
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if(bannedOrb(p1, s1)) cycle
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ib = 1
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if(sp /= 3) ib = p1+1
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do p2=ib,mo_num
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! -----
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! /!\ Generating only single excited determinants doesn't work because a
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! determinant generated by a single excitation may be doubly excited wrt
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! to a determinant of the future. In that case, the determinant will be
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! detected as already generated when generating in the future with a
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! double excitation.
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!
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! if (.not.do_singles) then
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! if ((h1 == p1) .or. (h2 == p2)) then
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! cycle
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! endif
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! endif
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!
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! if (.not.do_doubles) then
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! if ((h1 /= p1).and.(h2 /= p2)) then
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! cycle
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! endif
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! endif
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! -----
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if(bannedOrb(p2, s2)) cycle
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if(banned(p1,p2)) cycle
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if( sum(abs(mat(1:N_states, p1, p2))) == 0d0) cycle
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call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
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if (do_only_cas) then
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integer, external :: number_of_holes, number_of_particles
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if (number_of_particles(det)>0) then
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cycle
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endif
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if (number_of_holes(det)>0) then
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cycle
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endif
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endif
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if (do_ddci) then
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logical, external :: is_a_two_holes_two_particles
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if (is_a_two_holes_two_particles(det)) then
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cycle
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endif
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endif
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if (do_only_1h1p) then
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logical, external :: is_a_1h1p
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if (.not.is_a_1h1p(det)) cycle
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endif
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Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
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sum_e_pert = 0d0
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do istate=1,N_states
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delta_E = E0(istate) - Hii + E_shift
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alpha_h_psi = mat(istate, p1, p2)
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val = alpha_h_psi + alpha_h_psi
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tmp = dsqrt(delta_E * delta_E + val * val)
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if (delta_E < 0.d0) then
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tmp = -tmp
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endif
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e_pert = 0.5d0 * (tmp - delta_E)
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coef(istate) = e_pert / alpha_h_psi
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pt2(istate) = pt2(istate) + e_pert
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variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
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norm(istate) = norm(istate) + coef(istate) * coef(istate)
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if (weight_selection /= 5) then
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! Energy selection
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sum_e_pert = sum_e_pert + e_pert * selection_weight(istate)
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else
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! Variance selection
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sum_e_pert = sum_e_pert - alpha_h_psi * alpha_h_psi * selection_weight(istate)
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endif
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end do
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call give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connection,n_det_connection,nkeys,keys,values,sze_buff)
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if(sum_e_pert <= buf%mini) then
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call add_to_selection_buffer(buf, det, sum_e_pert)
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end if
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end do
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end do
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end
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subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
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use bitmasks
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implicit none
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@ -9,5 +9,57 @@ subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connectio
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double precision, intent(in) :: psi_coef_connection(n_det_connection, N_states)
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integer, intent(inout) :: keys(4,sze_buff),sze_buff
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double precision, intent(inout) :: values(sze_buff)
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integer :: i
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integer :: exc(0:2,2,2)
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integer :: degree
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double precision :: phase, contrib
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do i = 1, n_det_connection
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call get_excitation(det,psi_det_connection(1,1,i),exc,degree,phase,N_int)
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if(degree.gt.2)cycle
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contrib = 0.d0
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do j = 1, N_states
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contrib += state_average_weight(j) * psi_coef_connection(i,j) * phase * coef(j)
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enddo
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! case of single excitations
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if(degree == 1)then
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if (nkeys+ 2 * elec_alpha_num .ge. sze_buff)then
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call update_rdms(nkeys,keys,values,sze_buff)
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nkeys = 0
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endif
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call update_buffer_single_exc_rdm(det,psi_det_connection(1,1,i),exc,phase,contrib,nkeys,keys,values,sze_buff)
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else
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! case of double excitations
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if (nkeys+ 4 .ge. sze_buff)then
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call update_rdms(nkeys,keys,values,sze_buff)
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nkeys = 0
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endif
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call update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_buff)
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endif
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enddo
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end
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subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,values,sze_buff)
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implicit none
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integer, intent(in) :: nkeys,sze_buff
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integer(bit_kind), intent(in) :: det1(N_int,2)
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integer(bit_kind), intent(in) :: det2(N_int,2)
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integer,intent(in) :: exc(0:2,2,2)
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double precision,intent(in) :: phase, contrib
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integer, intent(inout) :: nkeys, keys(4,sze_buff)
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double precision, intent(inout):: values(sze_buff)
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end
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subroutine update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_buff)
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implicit none
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integer, intent(in) :: nkeys,sze_buff
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integer,intent(in) :: exc(0:2,2,2)
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double precision,intent(in) :: phase, contrib
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integer, intent(inout) :: nkeys, keys(4,sze_buff)
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double precision, intent(inout):: values(sze_buff)
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end
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@ -166,7 +166,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
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!$OMP psi_bilinear_matrix_transp_order, N_st, &
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!$OMP psi_bilinear_matrix_order_transp_reverse, &
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!$OMP psi_bilinear_matrix_columns_loc, &
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!$OMP psi_bilinear_matrix_transp_rows_loc,norb, &
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!$OMP psi_bilinear_matrix_transp_rows_loc, &
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!$OMP istart, iend, istep, irp_here,list_orb_reverse, n_states, state_weights, dim1, &
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!$OMP ishift, idx0, u_t, maxab, alpha_alpha,beta_beta,alpha_beta,spin_trace,ispin,big_array,sze_buff,orb_bitmask) &
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!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i,c_1, c_2, &
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@ -348,13 +348,13 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
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enddo
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if(alpha_beta.or.spin_trace.or.alpha_alpha)then
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! increment the alpha/beta part for single excitations
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if (nkeys+ 2 * norb .ge. size(values)) then
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if (nkeys+ 2 * elec_alpha_num .ge. sze_buff) then
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call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
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nkeys = 0
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endif
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call orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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! increment the alpha/alpha part for single excitations
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if (nkeys+4 * norb .ge. size(values)) then
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if (nkeys+4 * elec_alpha_num .ge. sze_buff ) then
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call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
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nkeys = 0
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endif
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@ -381,7 +381,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
|
||||
c_2(l) = u_t(l,k_a)
|
||||
c_average += c_1(l) * c_2(l) * state_weights(l)
|
||||
enddo
|
||||
if (nkeys+4 .ge. size(values)) then
|
||||
if (nkeys+4 .ge. sze_buff) then
|
||||
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
|
||||
nkeys = 0
|
||||
endif
|
||||
@ -452,13 +452,13 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
|
||||
enddo
|
||||
if(alpha_beta.or.spin_trace.or.beta_beta)then
|
||||
! increment the alpha/beta part for single excitations
|
||||
if (nkeys+2 * norb .ge. size(values)) then
|
||||
if (nkeys+2 * elec_alpha_num .ge. sze_buff ) then
|
||||
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
|
||||
nkeys = 0
|
||||
endif
|
||||
call orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
! increment the beta /beta part for single excitations
|
||||
if (nkeys+4 * norb .ge. size(values)) then
|
||||
if (nkeys+4 * elec_alpha_num .ge. sze_buff) then
|
||||
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
|
||||
nkeys = 0
|
||||
endif
|
||||
@ -484,7 +484,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
|
||||
c_2(l) = u_t(l,k_a)
|
||||
c_average += c_1(l) * c_2(l) * state_weights(l)
|
||||
enddo
|
||||
if (nkeys+4 .ge. size(values)) then
|
||||
if (nkeys+4 .ge. sze_buff) then
|
||||
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
|
||||
nkeys = 0
|
||||
endif
|
||||
|
||||
Loading…
Reference in New Issue
Block a user