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perturbative rdm gives an error of 1 percent with respect to the pt2
This commit is contained in:
Emmanuel Giner LCT
parent
d80e36961b
commit
53242a66b7
@ -24,10 +24,10 @@ program test_pert_2rdm
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do ll = 1, n_orb_pert_rdm
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l = list_orb_pert_rdm(ll)
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integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
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if(dabs(pert_2rdm_provider(ii,jj,kk,ll) * integral).gt.1.d-12)then
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print*,i,j,k,l
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print*,pert_2rdm_provider(ii,jj,kk,ll) , integral, pert_2rdm_provider(ii,jj,kk,ll)* integral
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endif
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!if(dabs(pert_2rdm_provider(ii,jj,kk,ll) * integral).gt.1.d-12)then
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! print*,i,j,k,l
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! print*,pert_2rdm_provider(ii,jj,kk,ll) , integral, pert_2rdm_provider(ii,jj,kk,ll)* integral
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!endif
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accu += pert_2rdm_provider(ii,jj,kk,ll) * integral
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enddo
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enddo
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@ -51,15 +51,23 @@ program test_pert_2rdm
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print*,'accu = ',accu
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double precision :: accu_1
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accu_1 = 0.d0
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!print*,'pert_1rdm_provider(1,2)',pert_1rdm_provider(1,2)
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!print*,'pert_1rdm_provider(2,1)',pert_1rdm_provider(2,1)
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!print*,'mo_one_e_integrals(2,1)',mo_one_e_integrals(2,1)
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!print*,'mo_one_e_integrals(1,2)',mo_one_e_integrals(1,2)
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!print*,'F(1,2) ',fock_operator_closed_shell_ref_bitmask(1,2)
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!print*,'(12|66) = <16|26> ',get_two_e_integral(1,6,2,6,mo_integrals_map)
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!print*,'(16|26) = <16|62> ',get_two_e_integral(1,6,6,2,mo_integrals_map)
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!print*,'(12|22) = <12|22> ',get_two_e_integral(1,2,2,2,mo_integrals_map)
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do ii = 1, n_orb_pert_rdm
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i = list_orb_pert_rdm(ii)
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do jj = 1, n_orb_pert_rdm
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j = list_orb_pert_rdm(jj)
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if(dabs(pert_1rdm_provider(jj,ii) - pert_1rdm_provider_bis(jj,ii)).gt.1.d-10)then
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print*,ii,jj,pert_1rdm_provider(jj,ii),pert_1rdm_provider_bis(jj,ii)
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endif
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if(dabs(pert_1rdm_provider(jj,ii) * mo_one_e_integrals(j,i)).gt.1.d-10)then
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print*,j,i,pert_1rdm_provider(jj,ii) , mo_one_e_integrals(j,i),pert_1rdm_provider(jj,ii) * mo_one_e_integrals(j,i)
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!if(dabs(pert_1rdm_provider(jj,ii) - pert_1rdm_provider_bis(jj,ii)).gt.1.d-10)then
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! print*,ii,jj,pert_1rdm_provider(jj,ii),pert_1rdm_provider_bis(jj,ii)
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!endif
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if(dabs(pert_1rdm_provider(jj,ii) * mo_one_e_integrals(j,i)).gt.1.d-12)then
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print*,j,i,pert_1rdm_provider(jj,ii) , mo_one_e_integrals(j,i), pert_1rdm_provider(jj,ii) * mo_one_e_integrals(j,i)
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endif
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accu_1 += pert_1rdm_provider(jj,ii) * mo_one_e_integrals(j,i)
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enddo
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@ -113,6 +113,9 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
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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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double precision, allocatable :: hij(:)
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allocate(hij(N_det_generators))
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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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@ -173,23 +176,8 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
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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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integer :: exc(0:2,2,2)
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integer :: degree
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double precision :: phase,hij,hij2
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integer :: hh1,pp1,hh2,pp2,ss1,ss2
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call get_excitation_degree(HF_bitmask,det,degree,N_int)
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if(degree.ne.2)cycle
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call get_excitation_degree(psi_det_generators(1,1,2),det,degree,N_int)
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if(degree.ne.1)cycle
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call get_excitation(HF_bitmask,det,exc,degree,phase,N_int)
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call decode_exc(exc,degree,hh1,pp1,hh2,pp2,ss1,ss2)
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if(hh1 .ne. 1)cycle
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if(pp1 .ne. 6)cycle
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if(ss1 .ne. 1)cycle
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! if (exc(0,1,1) .ne. 1) cycle !only double alpha/beta
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!!!!!!!!!!!!!!!!!! LOOP OVER STATES
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! do istate=1,N_states
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istate=1
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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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@ -198,44 +186,21 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
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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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if(dabs(e_pert).lt.1.d-07)cycle
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! if(dabs(e_pert).gt.1.d-06)cycle
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write(*,*),'----'
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print*,'hh1',hh1,'pp1',pp1,'ss1',ss1
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print*,'hh2',hh2,'pp2',pp2,'ss2',ss2
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call get_excitation(psi_det_generators(1,1,2),det,exc,degree,phase,N_int)
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call decode_exc(exc,degree,hh1,pp1,hh2,pp2,ss1,ss2)
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print*,'hh1',hh1,'pp1',pp1,'ss1',ss1
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print*,'hh2',hh2,'pp2',pp2,'ss2',ss2
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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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! call i_H_j(HF_bitmask,det,N_int,hij)
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! call i_H_j(psi_det_generators(1,1,2),det,N_int,hij2)
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write(*,'(100(F16.13,X))'),hij,hij2
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write(*,'(100(F16.13,X))'),phase,coef,alpha_h_psi,hij,e_pert
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end do
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call give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connection_reverse,n_det_connection,nkeys,keys,values,nkeys_1e,keys_1e,values_1e,sze_buff)
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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_sorted,psi_coef_sorted_reverse,n_det,nkeys,keys,values,nkeys_1e,keys_1e,values_1e,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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call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
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nkeys = 0
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call update_keys_values_1e(keys_1e,values_1e,nkeys_1e,n_orb_pert_rdm,pert_1rdm_provider,pert_1rdm_lock)
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nkeys_1e = 0
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end
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228
src/cipsi/routines_debug_pert_rdm.irp.f
Normal file
228
src/cipsi/routines_debug_pert_rdm.irp.f
Normal file
@ -0,0 +1,228 @@
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subroutine fill_buffer_double_rdm_debug(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf, psi_det_connection, psi_coef_connection_reverse, 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_reverse(N_states,n_det_connection)
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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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double precision, allocatable :: values_1e(:)
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integer, allocatable :: keys_1e(:,:)
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integer :: nkeys_1e
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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),keys_1e(2,sze_buff),values_1e(sze_buff))
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nkeys = 0
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nkeys_1e = 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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double precision, allocatable :: hij(:)
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allocate(hij(N_det_generators))
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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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integer :: exc(0:2,2,2)
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integer :: degree
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double precision :: phase,hij1,hij2
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integer :: hh1,pp1,hh2,pp2,ss1,ss2
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! call get_excitation_degree(HF_bitmask,det,degree,N_int)
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! if(degree.gt.2)cycle
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! call get_excitation_degree(psi_det_generators(1,1,2),det,degree,N_int)
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! if(degree.gt.2)cycle
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! call get_excitation(HF_bitmask,det,exc,degree,phase,N_int)
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! call decode_exc(exc,degree,hh1,pp1,hh2,pp2,ss1,ss2)
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! if(hh1 .ne. 1)cycle
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! if(pp1 .ne. 6)cycle
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! if(ss1 .ne. 1)cycle
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! if (exc(0,1,1) .ne. 1) cycle !only double alpha/beta
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!!!!!!!!!!!!!!!!!! LOOP OVER STATES
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! do istate=1,N_states
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istate=1
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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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! if(dabs(e_pert).lt.1.d-07)cycle
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! if(dabs(e_pert).gt.1.d-06)cycle
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! write(*,*),'----'
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! print*,'hh1',hh1,'pp1',pp1,'ss1',ss1
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! print*,'hh2',hh2,'pp2',pp2,'ss2',ss2
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! call get_excitation(psi_det_generators(1,1,2),det,exc,degree,phase,N_int)
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! call decode_exc(exc,degree,hh1,pp1,hh2,pp2,ss1,ss2)
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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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integer :: igen_tmp
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double precision :: alphahpsi
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alphahpsi = 0.d0
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hij = 0.d0
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do igen_tmp = 1, N_det_generators
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call get_excitation_degree(psi_det_generators(1,1,igen_tmp),det,degree,N_int)
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if(degree.gt.2)cycle
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call i_H_j(psi_det_generators(1,1,igen_tmp),det,N_int,hij(igen_tmp))
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alphahpsi += psi_coef_generators(igen_tmp,istate) * hij(igen_tmp)
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enddo
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if(dabs(alphahpsi - alpha_h_psi).gt.1.d-12)then
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print*,''
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print*,''
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print*,'alphhpsi = ',alphahpsi,alpha_h_psi
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print*,'<igen|H|k> = ',psi_coef_generators(i_generator,istate) * hij(i_generator)
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call debug_det(det,N_int)
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stop
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! call get_excitation_degree(psi_det_generators(1,1,1),psi_det_generators(1,1,2),degree,N_int)
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! if(degree.gt.2)cycle
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! call get_excitation(psi_det_generators(1,1,1),det,exc,degree,phase,N_int)
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! call decode_exc(exc,degree,hh1,pp1,hh2,pp2,ss1,ss2)
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! print*,'excitation between generators '
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! print*,'degree = ',degree
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! print*,'hh1',hh1,'pp1',pp1,'ss1',ss1
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! if(hh2.ne.0)then
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! print*,'hh2',hh2,'pp2',pp2,'ss2',ss2
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! print*,''
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! endif
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! print*,''
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! call get_excitation_degree(psi_det_generators(1,1,1),det,degree,N_int)
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! if(degree.gt.2)cycle
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! call get_excitation(psi_det_generators(1,1,1),det,exc,degree,phase,N_int)
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! call decode_exc(exc,degree,hh1,pp1,hh2,pp2,ss1,ss2)
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! print*,'degree = ',degree
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! print*,'hh1',hh1,'pp1',pp1,'ss1',ss1
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! print*,'hh2',hh2,'pp2',pp2,'ss2',ss2
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! print*,'coef, hij = ',psi_coef_generators(1,istate),hij1
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! call get_excitation_degree(psi_det_generators(1,1,2),det,degree,N_int)
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! if(degree.gt.2)cycle
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! call get_excitation(psi_det_generators(1,1,2),det,exc,degree,phase,N_int)
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! call decode_exc(exc,degree,hh1,pp1,hh2,pp2,ss1,ss2)
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! print*,'degree = ',degree
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! print*,'hh1',hh1,'pp1',pp1,'ss1',ss1
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! print*,'hh2',hh2,'pp2',pp2,'ss2',ss2
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! print*,'coef, hij = ',psi_coef_generators(2,istate),hij2
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! print*,'delta 1 = ',hij1 * psi_coef_generators(1,istate) * coef
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! print*,'delta 2 = ',hij2* psi_coef_generators(2,istate) * coef
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write(*,'(100(F16.13,X))')coef,alpha_h_psi,e_pert,coef * alpha_h_psi
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endif
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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_generators,psi_coef_generators_reverse,n_det,nkeys,keys,values,nkeys_1e,keys_1e,values_1e,sze_buff)
|
||||
! call give_2rdm_pert_contrib(det,coef,psi_det_sorted,psi_coef_sorted_reverse,n_det,nkeys,keys,values,nkeys_1e,keys_1e,values_1e,sze_buff)
|
||||
call give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connection_reverse,n_det_connection,nkeys,keys,values,nkeys_1e,keys_1e,values_1e,sze_buff)
|
||||
|
||||
!if(sum_e_pert <= buf%mini) then
|
||||
! call add_to_selection_buffer(buf, det, sum_e_pert)
|
||||
!end if
|
||||
end do
|
||||
end do
|
||||
call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
|
||||
call update_keys_values_1e(keys_1e,values_1e,nkeys_1e,n_orb_pert_rdm,pert_1rdm_provider,pert_1rdm_lock)
|
||||
end
|
||||
|
||||
|
||||
@ -18,33 +18,24 @@ subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connectio
|
||||
do i = 1, n_det_connection
|
||||
call get_excitation_degree(det,psi_det_connection(1,1,i),degree,N_int)
|
||||
if(degree.gt.2)cycle
|
||||
if(degree.eq.0)then
|
||||
print*,'PB !! there is a perturbative determinant already in the WF !!'
|
||||
call debug_det(det,N_int)
|
||||
call debug_det(psi_det_connection(1,1,i),N_int)
|
||||
endif
|
||||
call get_excitation(det,psi_det_connection(1,1,i),exc,degree,phase,N_int)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
integer :: h1,p1,h2,p2,s1,s2
|
||||
! print*,''
|
||||
! print*,''
|
||||
! print*,''
|
||||
! print*,''
|
||||
! print*,'n_det_connection = ',n_det_connection
|
||||
|
||||
! call debug_det(det,N_int)
|
||||
! call debug_det(psi_det_connection(1,1,i),N_int)
|
||||
! print*,'degree = ',degree
|
||||
! print*,'h1,p1,s1',h1,p1,s1
|
||||
! print*,'h2,p2,s2',h2,p2,s2
|
||||
|
||||
contrib = 0.d0
|
||||
do j = 1, N_states
|
||||
contrib += state_average_weight(j) * psi_coef_connection_reverse(j,i) * coef(j)
|
||||
enddo
|
||||
! case of single excitations
|
||||
if(degree == 1)then ! check for the length of buffer for the ONE BODY DM
|
||||
if(nkeys_1e + 2 .ge. sze_buff)then
|
||||
if(degree == 1)then
|
||||
if(nkeys_1e + 2 .ge. sze_buff)then ! check for the length of buffer for the ONE BODY DM
|
||||
call update_keys_values_1e(keys_1e,values_1e,nkeys_1e,n_orb_pert_rdm,pert_1rdm_provider,pert_1rdm_lock)
|
||||
nkeys_1e = 0
|
||||
endif
|
||||
endif
|
||||
if(degree == 1)then ! check for the length of buffer for the TWO BODY DM
|
||||
if (nkeys + 6 * elec_alpha_num .ge. sze_buff)then
|
||||
if (nkeys + 6 * elec_alpha_num .ge. sze_buff)then ! check for the length of buffer for the TWO BODY DM
|
||||
call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
|
||||
nkeys = 0
|
||||
endif
|
||||
@ -98,7 +89,7 @@ subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,v
|
||||
if(list_orb_reverse_pert_rdm(h1).le.0)return
|
||||
h1 = list_orb_reverse_pert_rdm(h1)
|
||||
if(list_orb_reverse_pert_rdm(p1).le.0)return
|
||||
!write(*,'(100(I3,X))')list_orb_reverse_pert_rdm(:)
|
||||
|
||||
p1 = list_orb_reverse_pert_rdm(p1)
|
||||
pert_1rdm_provider_bis(h1,p1) += 0.5d0 * contrib * phase
|
||||
pert_1rdm_provider_bis(p1,h1) += 0.5d0 * contrib * phase
|
||||
@ -110,6 +101,7 @@ subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,v
|
||||
values_1e(nkeys_1e) = 0.5d0 * contrib * phase
|
||||
keys_1e(1,nkeys_1e) = p1
|
||||
keys_1e(2,nkeys_1e) = h1
|
||||
|
||||
!update the alpha/beta part
|
||||
do i = 1, n_occ_ab(other_spin)
|
||||
h2 = occ(i,other_spin)
|
||||
@ -200,14 +192,12 @@ subroutine update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = p1
|
||||
keys(4,nkeys) = p2
|
||||
! print*,contrib
|
||||
nkeys += 1
|
||||
values(nkeys) = 0.5d0 * contrib * phase
|
||||
keys(1,nkeys) = p1
|
||||
keys(2,nkeys) = p2
|
||||
keys(3,nkeys) = h1
|
||||
keys(4,nkeys) = h2
|
||||
! print*,contrib
|
||||
|
||||
else
|
||||
if (exc(0,1,1) == 2) then
|
||||
@ -224,7 +214,6 @@ subroutine update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_
|
||||
p2 = exc(2,2,2)
|
||||
endif
|
||||
! check if the orbitals involved are within the orbital range
|
||||
!print*,'h1 = ',h1
|
||||
if(list_orb_reverse_pert_rdm(h1).le.0)return
|
||||
h1 = list_orb_reverse_pert_rdm(h1)
|
||||
if(list_orb_reverse_pert_rdm(h2).le.0)return
|
||||
|
||||
@ -82,3 +82,12 @@ BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ]
|
||||
select_max = huge(1.d0)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, psi_coef_generators_reverse, (N_states,psi_det_size)
|
||||
implicit none
|
||||
integer :: i,j
|
||||
do i = 1, N_states
|
||||
do j = 1, N_det_generators
|
||||
psi_coef_generators_reverse(i,j) = psi_coef_generators(j,i)
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
@ -578,10 +578,12 @@ subroutine update_keys_values_1e(keys_1e,values_1e,nkeys_1e,dim1,big_array,lock_
|
||||
integer(omp_lock_kind),intent(inout):: lock_1rdm
|
||||
integer :: i,h1,p1
|
||||
call omp_set_lock(lock_1rdm)
|
||||
!print*,'coucoucoucocu'
|
||||
do i = 1, nkeys_1e
|
||||
h1 = keys_1e(1,i)
|
||||
p1 = keys_1e(2,i)
|
||||
big_array(h1,p1) += values_1e(i)
|
||||
! print*,h1,p1,big_array(h1,p1)
|
||||
enddo
|
||||
call omp_unset_lock(lock_1rdm)
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user