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pert 2rdm work for the Li atom with HF

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This commit is contained in:
Emmanuel Giner LCT 2019-10-26 17:05:16 +02:00
parent 2bda93a97b
commit 893ee6b654
3 changed files with 48 additions and 38 deletions
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2
src/casscf/test_pert_2rdm.irp.f
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@ -24,7 +24,7 @@ program test_pert_2rdm
integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
! if(dabs(pert_2rdm_provider(ii,jj,kk,ll) * integral).gt.1.d-12)then
! print*,i,j,k,l
! print*,pert_2rdm_provider(ii,jj,kk,ll) * integral,pert_2rdm_provider(ii,jj,kk,ll), pert_2rdm_provider(ii,jj,kk,ll), integral
! print*,pert_2rdm_provider(ii,jj,kk,ll) , integral, pert_2rdm_provider(ii,jj,kk,ll)* integral
! endif
accu += pert_2rdm_provider(ii,jj,kk,ll) * integral
enddo

8
src/cipsi/pert_rdm_providers.irp.f
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@ -174,9 +174,13 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
sum_e_pert = 0d0
integer :: exc(0:2,2,2)
integer :: degree
double precision :: phase
call get_excitation(det,HF_bitmask,exc,degree,phase,N_int)
call get_excitation_degree(det,HF_bitmask,degree,N_int)
if(degree == 2)cycle
if(degree == 1)cycle
! if (exc(0,1,1) .ne. 1) cycle !only double alpha/beta
do istate=1,N_states
delta_E = E0(istate) - Hii + E_shift
alpha_h_psi = mat(istate, p1, p2)
@ -187,7 +191,7 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
endif
e_pert = 0.5d0 * (tmp - delta_E)
coef(istate) = e_pert / alpha_h_psi
print*,e_pert,coef,alpha_h_psi
! print*,coef,alpha_h_psi,e_pert
pt2(istate) = pt2(istate) + e_pert
variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
norm(istate) = norm(istate) + coef(istate) * coef(istate)

74
src/cipsi/update_2rdm.irp.f
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@ -18,7 +18,7 @@ subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connectio
if(degree.gt.2)cycle
contrib = 0.d0
do j = 1, N_states
contrib += state_average_weight(j) * psi_coef_connection_reverse(j,i) * phase * coef(j)
contrib += state_average_weight(j) * psi_coef_connection_reverse(j,i) * coef(j)
enddo
! case of single excitations
if(degree == 1)then
@ -36,8 +36,8 @@ subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connectio
call update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_buff)
endif
enddo
!call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
!nkeys = 0
call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
nkeys = 0
end
@ -69,7 +69,7 @@ subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,v
ispin = 2
other_spin = 1
endif
print*,'h1,p1,s1',h1,p1,ispin
!print*,'h1,p1,s1',h1,p1,ispin
if(list_orb_reverse_pert_rdm(h1).lt.0)return
h1 = list_orb_reverse_pert_rdm(h1)
if(list_orb_reverse_pert_rdm(p1).lt.0)return
@ -94,39 +94,41 @@ subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,v
keys(4,nkeys) = p1
enddo
!update the same spin part
!do i = 1, n_occ_ab(ispin)
! h2 = occ(i,ispin)
! if(list_orb_reverse_pert_rdm(h2).lt.0)return
! h2 = list_orb_reverse_pert_rdm(h2)
do i = 1, n_occ_ab(ispin)
h2 = occ(i,ispin)
if(list_orb_reverse_pert_rdm(h2).lt.0)return
h2 = list_orb_reverse_pert_rdm(h2)
! nkeys += 1
! values(nkeys) = 0.5d0 * contrib * phase
! keys(1,nkeys) = h1
! keys(2,nkeys) = h2
! keys(3,nkeys) = p1
! keys(4,nkeys) = h2
nkeys += 1
values(nkeys) = 0.5d0 * contrib * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = h2
! nkeys += 1
! values(nkeys) = - 0.5d0 * contrib * phase
! keys(1,nkeys) = h1
! keys(2,nkeys) = h2
! keys(3,nkeys) = h2
! keys(4,nkeys) = p1
!
! nkeys += 1
! values(nkeys) = 0.5d0 * contrib * phase
! keys(1,nkeys) = h2
! keys(2,nkeys) = h1
! keys(3,nkeys) = h2
! keys(4,nkeys) = p1
nkeys += 1
values(nkeys) = - 0.5d0 * contrib * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = h2
keys(4,nkeys) = p1
! nkeys += 1
! values(nkeys) = - 0.5d0 * contrib * phase
! keys(1,nkeys) = h2
! keys(2,nkeys) = h1
! keys(3,nkeys) = p1
! keys(4,nkeys) = h2
!enddo
nkeys += 1
values(nkeys) = 0.5d0 * contrib * phase
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = h2
keys(4,nkeys) = p1
nkeys += 1
values(nkeys) = - 0.5d0 * contrib * phase
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = p1
keys(4,nkeys) = h2
enddo
call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
nkeys = 0
end
@ -160,12 +162,14 @@ 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
@ -218,6 +222,8 @@ subroutine update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_
keys(3,nkeys) = p1
keys(4,nkeys) = p2
endif
call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
nkeys = 0
end