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perturbative rdm gives an error of 1 percent with respect to the pt2

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This commit is contained in:
Emmanuel Giner LCT 2019-10-28 23:43:18 +01:00
parent d80e36961b
commit 53242a66b7
6 changed files with 276 additions and 75 deletions
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26
src/casscf/test_pert_2rdm.irp.f
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@ -24,10 +24,10 @@ program test_pert_2rdm
do ll = 1, n_orb_pert_rdm
l = list_orb_pert_rdm(ll)
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)* integral
endif
!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)* integral
!endif
accu += pert_2rdm_provider(ii,jj,kk,ll) * integral
enddo
enddo
@ -51,15 +51,23 @@ program test_pert_2rdm
print*,'accu = ',accu
double precision :: accu_1
accu_1 = 0.d0
!print*,'pert_1rdm_provider(1,2)',pert_1rdm_provider(1,2)
!print*,'pert_1rdm_provider(2,1)',pert_1rdm_provider(2,1)
!print*,'mo_one_e_integrals(2,1)',mo_one_e_integrals(2,1)
!print*,'mo_one_e_integrals(1,2)',mo_one_e_integrals(1,2)
!print*,'F(1,2) ',fock_operator_closed_shell_ref_bitmask(1,2)
!print*,'(12|66) = <16|26> ',get_two_e_integral(1,6,2,6,mo_integrals_map)
!print*,'(16|26) = <16|62> ',get_two_e_integral(1,6,6,2,mo_integrals_map)
!print*,'(12|22) = <12|22> ',get_two_e_integral(1,2,2,2,mo_integrals_map)
do ii = 1, n_orb_pert_rdm
i = list_orb_pert_rdm(ii)
do jj = 1, n_orb_pert_rdm
j = list_orb_pert_rdm(jj)
if(dabs(pert_1rdm_provider(jj,ii) - pert_1rdm_provider_bis(jj,ii)).gt.1.d-10)then
print*,ii,jj,pert_1rdm_provider(jj,ii),pert_1rdm_provider_bis(jj,ii)
endif
if(dabs(pert_1rdm_provider(jj,ii) * mo_one_e_integrals(j,i)).gt.1.d-10)then
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)
!if(dabs(pert_1rdm_provider(jj,ii) - pert_1rdm_provider_bis(jj,ii)).gt.1.d-10)then
! print*,ii,jj,pert_1rdm_provider(jj,ii),pert_1rdm_provider_bis(jj,ii)
!endif
if(dabs(pert_1rdm_provider(jj,ii) * mo_one_e_integrals(j,i)).gt.1.d-12)then
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)
endif
accu_1 += pert_1rdm_provider(jj,ii) * mo_one_e_integrals(j,i)
enddo

53
src/cipsi/pert_rdm_providers.irp.f
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@ -31,7 +31,7 @@ END_PROVIDER
pert_2rdm_provider = 0.d0
pert_1rdm_provider = 0.d0
pert_1rdm_provider_bis = 0.d0
call ZMQ_pt2(psi_energy_with_nucl_rep, pt2_pert_2rdm,relative_error,error,variance, &
call ZMQ_pt2(psi_energy_with_nucl_rep, pt2_pert_2rdm,relative_error,error,variance, &
norm,0) ! Stochastic PT2
print*,'is_pert_2rdm_provided = ',is_pert_2rdm_provided
print*,'pt2 = ',pt2_pert_2rdm
@ -113,6 +113,9 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
E_shift = psi_det_Hii(i_generator) - psi_occ_pattern_Hii(j)
endif
double precision, allocatable :: hij(:)
allocate(hij(N_det_generators))
do p1=1,mo_num
if(bannedOrb(p1, s1)) cycle
ib = 1
@ -173,23 +176,8 @@ 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,hij,hij2
integer :: hh1,pp1,hh2,pp2,ss1,ss2
call get_excitation_degree(HF_bitmask,det,degree,N_int)
if(degree.ne.2)cycle
call get_excitation_degree(psi_det_generators(1,1,2),det,degree,N_int)
if(degree.ne.1)cycle
call get_excitation(HF_bitmask,det,exc,degree,phase,N_int)
call decode_exc(exc,degree,hh1,pp1,hh2,pp2,ss1,ss2)
if(hh1 .ne. 1)cycle
if(pp1 .ne. 6)cycle
if(ss1 .ne. 1)cycle
! if (exc(0,1,1) .ne. 1) cycle !only double alpha/beta
!!!!!!!!!!!!!!!!!! LOOP OVER STATES
! do istate=1,N_states
istate=1
do istate=1,N_states
delta_E = E0(istate) - Hii + E_shift
alpha_h_psi = mat(istate, p1, p2)
val = alpha_h_psi + alpha_h_psi
@ -198,44 +186,21 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
tmp = -tmp
endif
e_pert = 0.5d0 * (tmp - delta_E)
if(dabs(e_pert).lt.1.d-07)cycle
! if(dabs(e_pert).gt.1.d-06)cycle
write(*,*),'----'
print*,'hh1',hh1,'pp1',pp1,'ss1',ss1
print*,'hh2',hh2,'pp2',pp2,'ss2',ss2
call get_excitation(psi_det_generators(1,1,2),det,exc,degree,phase,N_int)
call decode_exc(exc,degree,hh1,pp1,hh2,pp2,ss1,ss2)
print*,'hh1',hh1,'pp1',pp1,'ss1',ss1
print*,'hh2',hh2,'pp2',pp2,'ss2',ss2
coef(istate) = e_pert / alpha_h_psi
pt2(istate) = pt2(istate) + e_pert
variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
norm(istate) = norm(istate) + coef(istate) * coef(istate)
! call i_H_j(HF_bitmask,det,N_int,hij)
! call i_H_j(psi_det_generators(1,1,2),det,N_int,hij2)
write(*,'(100(F16.13,X))'),hij,hij2
write(*,'(100(F16.13,X))'),phase,coef,alpha_h_psi,hij,e_pert
end do
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 (weight_selection /= 5) then
! Energy selection
sum_e_pert = sum_e_pert + e_pert * selection_weight(istate)
else
! Variance selection
sum_e_pert = sum_e_pert - alpha_h_psi * alpha_h_psi * selection_weight(istate)
endif
! end do
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)
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)
nkeys = 0
call update_keys_values_1e(keys_1e,values_1e,nkeys_1e,n_orb_pert_rdm,pert_1rdm_provider,pert_1rdm_lock)
nkeys_1e = 0
end

228
src/cipsi/routines_debug_pert_rdm.irp.f Normal file
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@ -0,0 +1,228 @@
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)
use bitmasks
use selection_types
implicit none
integer, intent(in) :: n_det_connection
double precision, intent(in) :: psi_coef_connection_reverse(N_states,n_det_connection)
integer(bit_kind), intent(in) :: psi_det_connection(N_int,2,n_det_connection)
integer, intent(in) :: i_generator, sp, h1, h2
double precision, intent(in) :: mat(N_states, mo_num, mo_num)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num)
double precision, intent(in) :: fock_diag_tmp(mo_num)
double precision, intent(in) :: E0(N_states)
double precision, intent(inout) :: pt2(N_states)
double precision, intent(inout) :: variance(N_states)
double precision, intent(inout) :: norm(N_states)
type(selection_buffer), intent(inout) :: buf
logical :: ok
integer :: s1, s2, p1, p2, ib, j, istate
integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
double precision :: e_pert, delta_E, val, Hii, sum_e_pert, tmp, alpha_h_psi, coef(N_states)
double precision, external :: diag_H_mat_elem_fock
double precision :: E_shift
logical, external :: detEq
double precision, allocatable :: values(:)
integer, allocatable :: keys(:,:)
integer :: nkeys
double precision, allocatable :: values_1e(:)
integer, allocatable :: keys_1e(:,:)
integer :: nkeys_1e
integer :: sze_buff
sze_buff = 5 * mo_num ** 2
allocate(keys(4,sze_buff),values(sze_buff),keys_1e(2,sze_buff),values_1e(sze_buff))
nkeys = 0
nkeys_1e = 0
if(sp == 3) then
s1 = 1
s2 = 2
else
s1 = sp
s2 = sp
end if
call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
E_shift = 0.d0
if (h0_type == 'SOP') then
j = det_to_occ_pattern(i_generator)
E_shift = psi_det_Hii(i_generator) - psi_occ_pattern_Hii(j)
endif
double precision, allocatable :: hij(:)
allocate(hij(N_det_generators))
do p1=1,mo_num
if(bannedOrb(p1, s1)) cycle
ib = 1
if(sp /= 3) ib = p1+1
do p2=ib,mo_num
! -----
! /!\ Generating only single excited determinants doesn't work because a
! determinant generated by a single excitation may be doubly excited wrt
! to a determinant of the future. In that case, the determinant will be
! detected as already generated when generating in the future with a
! double excitation.
!
! if (.not.do_singles) then
! if ((h1 == p1) .or. (h2 == p2)) then
! cycle
! endif
! endif
!
! if (.not.do_doubles) then
! if ((h1 /= p1).and.(h2 /= p2)) then
! cycle
! endif
! endif
! -----
if(bannedOrb(p2, s2)) cycle
if(banned(p1,p2)) cycle
if( sum(abs(mat(1:N_states, p1, p2))) == 0d0) cycle
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
if (do_only_cas) then
integer, external :: number_of_holes, number_of_particles
if (number_of_particles(det)>0) then
cycle
endif
if (number_of_holes(det)>0) then
cycle
endif
endif
if (do_ddci) then
logical, external :: is_a_two_holes_two_particles
if (is_a_two_holes_two_particles(det)) then
cycle
endif
endif
if (do_only_1h1p) then
logical, external :: is_a_1h1p
if (.not.is_a_1h1p(det)) cycle
endif
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,hij1,hij2
integer :: hh1,pp1,hh2,pp2,ss1,ss2
! call get_excitation_degree(HF_bitmask,det,degree,N_int)
! if(degree.gt.2)cycle
! call get_excitation_degree(psi_det_generators(1,1,2),det,degree,N_int)
! if(degree.gt.2)cycle
! call get_excitation(HF_bitmask,det,exc,degree,phase,N_int)
! call decode_exc(exc,degree,hh1,pp1,hh2,pp2,ss1,ss2)
! if(hh1 .ne. 1)cycle
! if(pp1 .ne. 6)cycle
! if(ss1 .ne. 1)cycle
! if (exc(0,1,1) .ne. 1) cycle !only double alpha/beta
!!!!!!!!!!!!!!!!!! LOOP OVER STATES
! do istate=1,N_states
istate=1
delta_E = E0(istate) - Hii + E_shift
alpha_h_psi = mat(istate, p1, p2)
val = alpha_h_psi + alpha_h_psi
tmp = dsqrt(delta_E * delta_E + val * val)
if (delta_E < 0.d0) then
tmp = -tmp
endif
e_pert = 0.5d0 * (tmp - delta_E)
! if(dabs(e_pert).lt.1.d-07)cycle
! if(dabs(e_pert).gt.1.d-06)cycle
! write(*,*),'----'
! print*,'hh1',hh1,'pp1',pp1,'ss1',ss1
! print*,'hh2',hh2,'pp2',pp2,'ss2',ss2
! call get_excitation(psi_det_generators(1,1,2),det,exc,degree,phase,N_int)
! call decode_exc(exc,degree,hh1,pp1,hh2,pp2,ss1,ss2)
coef(istate) = e_pert / alpha_h_psi
pt2(istate) = pt2(istate) + e_pert
variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
norm(istate) = norm(istate) + coef(istate) * coef(istate)
integer :: igen_tmp
double precision :: alphahpsi
alphahpsi = 0.d0
hij = 0.d0
do igen_tmp = 1, N_det_generators
call get_excitation_degree(psi_det_generators(1,1,igen_tmp),det,degree,N_int)
if(degree.gt.2)cycle
call i_H_j(psi_det_generators(1,1,igen_tmp),det,N_int,hij(igen_tmp))
alphahpsi += psi_coef_generators(igen_tmp,istate) * hij(igen_tmp)
enddo
if(dabs(alphahpsi - alpha_h_psi).gt.1.d-12)then
print*,''
print*,''
print*,'alphhpsi = ',alphahpsi,alpha_h_psi
print*,'<igen|H|k> = ',psi_coef_generators(i_generator,istate) * hij(i_generator)
call debug_det(det,N_int)
stop
! call get_excitation_degree(psi_det_generators(1,1,1),psi_det_generators(1,1,2),degree,N_int)
! if(degree.gt.2)cycle
! call get_excitation(psi_det_generators(1,1,1),det,exc,degree,phase,N_int)
! call decode_exc(exc,degree,hh1,pp1,hh2,pp2,ss1,ss2)
! print*,'excitation between generators '
! print*,'degree = ',degree
! print*,'hh1',hh1,'pp1',pp1,'ss1',ss1
! if(hh2.ne.0)then
! print*,'hh2',hh2,'pp2',pp2,'ss2',ss2
! print*,''
! endif
! print*,''
! call get_excitation_degree(psi_det_generators(1,1,1),det,degree,N_int)
! if(degree.gt.2)cycle
! call get_excitation(psi_det_generators(1,1,1),det,exc,degree,phase,N_int)
! call decode_exc(exc,degree,hh1,pp1,hh2,pp2,ss1,ss2)
! print*,'degree = ',degree
! print*,'hh1',hh1,'pp1',pp1,'ss1',ss1
! print*,'hh2',hh2,'pp2',pp2,'ss2',ss2
! print*,'coef, hij = ',psi_coef_generators(1,istate),hij1
! call get_excitation_degree(psi_det_generators(1,1,2),det,degree,N_int)
! if(degree.gt.2)cycle
! call get_excitation(psi_det_generators(1,1,2),det,exc,degree,phase,N_int)
! call decode_exc(exc,degree,hh1,pp1,hh2,pp2,ss1,ss2)
! print*,'degree = ',degree
! print*,'hh1',hh1,'pp1',pp1,'ss1',ss1
! print*,'hh2',hh2,'pp2',pp2,'ss2',ss2
! print*,'coef, hij = ',psi_coef_generators(2,istate),hij2
! print*,'delta 1 = ',hij1 * psi_coef_generators(1,istate) * coef
! print*,'delta 2 = ',hij2* psi_coef_generators(2,istate) * coef
write(*,'(100(F16.13,X))')coef,alpha_h_psi,e_pert,coef * alpha_h_psi
endif
if (weight_selection /= 5) then
! Energy selection
sum_e_pert = sum_e_pert + e_pert * selection_weight(istate)
else
! Variance selection
sum_e_pert = sum_e_pert - alpha_h_psi * alpha_h_psi * selection_weight(istate)
endif
! end do
! 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

33
src/cipsi/update_2rdm.irp.f
View File

@ -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

9
src/generators_cas/generators.irp.f
View File

@ -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

2
src/two_body_rdm/orb_range_routines_openmp.irp.f
View File

@ -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)