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https://github.com/QuantumPackage/qp2.git
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working on perturbative rdm
This commit is contained in:
Emmanuel Giner LCT
parent
893ee6b654
commit
d80e36961b
@ -2,6 +2,8 @@ program test_pert_2rdm
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implicit none
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read_wf = .True.
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touch read_wf
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pert_2rdm = .True.
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touch pert_2rdm
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!provide is_pert_2rdm_provided
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call test
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@ -22,21 +24,50 @@ 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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enddo
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enddo
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print*,'accu = ',accu
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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 kk = 1, n_orb_pert_rdm
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k= list_orb_pert_rdm(kk)
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do jj = 1, n_core_inact_orb
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j = list_core_inact(jj)
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l = j
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integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
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double precision :: exchange
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exchange = get_two_e_integral(i,j,l,k,mo_integrals_map)
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accu += pert_1rdm_provider(kk,ii) * ( 2.d0 * integral - exchange)
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enddo
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enddo
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enddo
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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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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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accu += pert_1rdm_provider(j,i) * 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-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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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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enddo
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print*,'accu = ',accu
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print*,'accu_1 = ',accu_1
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print*,'*********'
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print*,'*********'
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print*,'accu = ',accu + accu_1
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print*,'pt2 = ',pt2_pert_2rdm
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end
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5
src/cipsi/EZFIO.cfg
Normal file
5
src/cipsi/EZFIO.cfg
Normal file
@ -0,0 +1,5 @@
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[pert_2rdm]
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type: logical
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doc: If true, computes the one- and two-body rdms with perturbation theory
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interface: ezfio,provider,ocaml
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default: False
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@ -8,24 +8,33 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), pert_2rdm_lock]
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call omp_init_lock(pert_2rdm_lock)
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END_PROVIDER
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BEGIN_PROVIDER [logical , pert_2rdm ]
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implicit none
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pert_2rdm = .True.
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END_PROVIDER
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BEGIN_PROVIDER [ integer(omp_lock_kind), pert_1rdm_lock]
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use f77_zmq
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implicit none
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call omp_init_lock(pert_1rdm_lock)
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END_PROVIDER
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BEGIN_PROVIDER [logical, is_pert_2rdm_provided ]
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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 [logical, is_pert_2rdm_provided ]
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&BEGIN_PROVIDER [double precision, pt2_pert_2rdm, (N_states)]
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implicit none
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is_pert_2rdm_provided = .True.
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provide pert_2rdm_provider
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provide pert_2rdm_provider
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if(.True.)then
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double precision :: pt2(N_states),relative_error, error(N_states),variance(N_states),norm(N_states)
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relative_error = 0.d0
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pert_2rdm_provider = 0.d0
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call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
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pert_1rdm_provider = 0.d0
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pert_1rdm_provider_bis = 0.d0
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call ZMQ_pt2(psi_energy_with_nucl_rep, pt2_pert_2rdm,relative_error,error,variance, &
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norm,0) ! Stochastic PT2
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print*,'is_pert_2rdm_provided = ',is_pert_2rdm_provided
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print*,'pt2 = ',pt2
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print*,'pt2 = ',pt2_pert_2rdm
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endif
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END_PROVIDER
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@ -46,22 +55,8 @@ BEGIN_PROVIDER [integer, list_orb_pert_rdm, (n_orb_pert_rdm)]
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END_PROVIDER
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BEGIN_PROVIDER [double precision, pert_1rdm_provider, (n_orb_pert_rdm,n_orb_pert_rdm)]
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implicit none
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integer :: i,j,k,l
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if(is_pert_2rdm_provided)then
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pert_1rdm_provider = 0.d0
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do i = 1, n_orb_pert_rdm
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do j = 1, n_orb_pert_rdm
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do k = 1, n_orb_pert_rdm
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pert_1rdm_provider(j,i) += 2.d0 * pert_2rdm_provider(i,k,j,k)
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enddo
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enddo
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [double precision, pert_2rdm_provider, (n_orb_pert_rdm,n_orb_pert_rdm,n_orb_pert_rdm,n_orb_pert_rdm)]
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&BEGIN_PROVIDER [double precision, pert_1rdm_provider, (n_orb_pert_rdm,n_orb_pert_rdm)]
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&BEGIN_PROVIDER [double precision, pert_1rdm_provider_bis, (n_orb_pert_rdm,n_orb_pert_rdm)]
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implicit none
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@ -95,10 +90,14 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
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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))
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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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@ -176,12 +175,21 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
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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
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call get_excitation(det,HF_bitmask,exc,degree,phase,N_int)
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call get_excitation_degree(det,HF_bitmask,degree,N_int)
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if(degree == 1)cycle
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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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do istate=1,N_states
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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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@ -190,12 +198,26 @@ 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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! print*,coef,alpha_h_psi,e_pert
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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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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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@ -204,8 +226,8 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
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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_reverse,n_det_connection,nkeys,keys,values,sze_buff)
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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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@ -213,6 +235,7 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
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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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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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end
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@ -616,6 +616,10 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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if(.not.pert_2rdm)then
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call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf)
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else
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! print*,'fullinteresting(0) just before ',fullinteresting(0)
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! print*,'i_generator = ',i_generator
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! call debug_det(psi_det_generators(1,1,i_generator),N_int)
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! pause
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call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0))
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endif
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end if
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@ -1,6 +1,6 @@
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use bitmasks
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subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connection_reverse,n_det_connection,nkeys,keys,values,sze_buff)
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subroutine 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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implicit none
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integer, intent(in) :: n_det_connection,sze_buff
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double precision, intent(in) :: coef(N_states)
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@ -9,27 +9,49 @@ subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connectio
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double precision, intent(in) :: psi_coef_connection_reverse(N_states,n_det_connection)
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integer, intent(inout) :: keys(4,sze_buff),nkeys
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double precision, intent(inout) :: values(sze_buff)
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integer, intent(inout) :: keys_1e(2,sze_buff),nkeys_1e
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double precision, intent(inout) :: values_1e(sze_buff)
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integer :: i,j
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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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call get_excitation_degree(det,psi_det_connection(1,1,i),degree,N_int)
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if(degree.gt.2)cycle
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call get_excitation(det,psi_det_connection(1,1,i),exc,degree,phase,N_int)
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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integer :: h1,p1,h2,p2,s1,s2
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! print*,''
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! print*,''
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! print*,''
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! print*,''
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! print*,'n_det_connection = ',n_det_connection
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! call debug_det(det,N_int)
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! call debug_det(psi_det_connection(1,1,i),N_int)
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! print*,'degree = ',degree
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! print*,'h1,p1,s1',h1,p1,s1
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! print*,'h2,p2,s2',h2,p2,s2
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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_reverse(j,i) * 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(degree == 1)then ! check for the length of buffer for the ONE BODY DM
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if(nkeys_1e + 2 .ge. sze_buff)then
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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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endif
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endif
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if(degree == 1)then ! check for the length of buffer for the TWO BODY DM
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if (nkeys + 6 * elec_alpha_num .ge. sze_buff)then
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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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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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call update_buffer_single_exc_rdm(det,psi_det_connection(1,1,i),exc,phase,contrib,nkeys,keys,values,keys_1e,values_1e,nkeys_1e,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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if (nkeys + 4 .ge. sze_buff)then! check for the length of buffer for the TWO BODY DM
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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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endif
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@ -38,10 +60,12 @@ subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connectio
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enddo
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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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subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,values,sze_buff)
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subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,values,keys_1e,values_1e,nkeys_1e,sze_buff)
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implicit none
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integer, intent(in) :: sze_buff
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integer(bit_kind), intent(in) :: det1(N_int,2)
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@ -50,6 +74,8 @@ subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,v
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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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integer, intent(inout) :: nkeys_1e, keys_1e(2,sze_buff)
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double precision, intent(inout):: values_1e(sze_buff)
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integer :: occ(N_int*bit_kind_size,2)
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integer :: n_occ_ab(2),ispin,other_spin
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@ -69,15 +95,25 @@ subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,v
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ispin = 2
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other_spin = 1
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endif
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!print*,'h1,p1,s1',h1,p1,ispin
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if(list_orb_reverse_pert_rdm(h1).lt.0)return
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if(list_orb_reverse_pert_rdm(h1).le.0)return
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h1 = list_orb_reverse_pert_rdm(h1)
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if(list_orb_reverse_pert_rdm(p1).lt.0)return
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if(list_orb_reverse_pert_rdm(p1).le.0)return
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!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
|
||||
nkeys_1e += 1
|
||||
values_1e(nkeys_1e) = 0.5d0 * contrib * phase
|
||||
keys_1e(1,nkeys_1e) = h1
|
||||
keys_1e(2,nkeys_1e) = p1
|
||||
nkeys_1e += 1
|
||||
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)
|
||||
if(list_orb_reverse_pert_rdm(h2).lt.0)return
|
||||
if(list_orb_reverse_pert_rdm(h2).le.0)cycle
|
||||
h2 = list_orb_reverse_pert_rdm(h2)
|
||||
|
||||
nkeys += 1
|
||||
@ -96,7 +132,7 @@ subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,v
|
||||
!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
|
||||
if(list_orb_reverse_pert_rdm(h2).le.0)cycle
|
||||
h2 = list_orb_reverse_pert_rdm(h2)
|
||||
|
||||
nkeys += 1
|
||||
@ -129,6 +165,8 @@ subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,v
|
||||
enddo
|
||||
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
|
||||
|
||||
@ -148,13 +186,13 @@ subroutine update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_
|
||||
p1 = exc(1,2,1)
|
||||
p2 = exc(1,2,2)
|
||||
! check if the orbitals involved are within the orbital range
|
||||
if(list_orb_reverse_pert_rdm(h1).lt.0)return
|
||||
if(list_orb_reverse_pert_rdm(h1).le.0)return
|
||||
h1 = list_orb_reverse_pert_rdm(h1)
|
||||
if(list_orb_reverse_pert_rdm(h2).lt.0)return
|
||||
if(list_orb_reverse_pert_rdm(h2).le.0)return
|
||||
h2 = list_orb_reverse_pert_rdm(h2)
|
||||
if(list_orb_reverse_pert_rdm(p1).lt.0)return
|
||||
if(list_orb_reverse_pert_rdm(p1).le.0)return
|
||||
p1 = list_orb_reverse_pert_rdm(p1)
|
||||
if(list_orb_reverse_pert_rdm(p2).lt.0)return
|
||||
if(list_orb_reverse_pert_rdm(p2).le.0)return
|
||||
p2 = list_orb_reverse_pert_rdm(p2)
|
||||
nkeys += 1
|
||||
values(nkeys) = 0.5d0 * contrib * phase
|
||||
@ -186,13 +224,14 @@ 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
|
||||
if(list_orb_reverse_pert_rdm(h1).lt.0)return
|
||||
!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).lt.0)return
|
||||
if(list_orb_reverse_pert_rdm(h2).le.0)return
|
||||
h2 = list_orb_reverse_pert_rdm(h2)
|
||||
if(list_orb_reverse_pert_rdm(p1).lt.0)return
|
||||
if(list_orb_reverse_pert_rdm(p1).le.0)return
|
||||
p1 = list_orb_reverse_pert_rdm(p1)
|
||||
if(list_orb_reverse_pert_rdm(p2).lt.0)return
|
||||
if(list_orb_reverse_pert_rdm(p2).le.0)return
|
||||
p2 = list_orb_reverse_pert_rdm(p2)
|
||||
nkeys += 1
|
||||
values(nkeys) = 0.5d0 * contrib * phase
|
||||
|
||||
@ -306,6 +306,16 @@ END_PROVIDER
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, psi_coef_sorted_reverse, (N_states,psi_det_size)
|
||||
implicit none
|
||||
integer :: i,j
|
||||
do i = 1, N_states
|
||||
do j = 1, N_det
|
||||
psi_coef_sorted_reverse(i,j) = psi_coef_sorted(j,i)
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_size,N_states) ]
|
||||
implicit none
|
||||
|
||||
@ -566,3 +566,24 @@ subroutine update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine update_keys_values_1e(keys_1e,values_1e,nkeys_1e,dim1,big_array,lock_1rdm)
|
||||
use omp_lib
|
||||
implicit none
|
||||
integer, intent(in) :: nkeys_1e,dim1
|
||||
integer, intent(in) :: keys_1e(2,nkeys_1e)
|
||||
double precision, intent(in) :: values_1e(nkeys_1e)
|
||||
double precision, intent(inout) :: big_array(dim1,dim1)
|
||||
|
||||
integer(omp_lock_kind),intent(inout):: lock_1rdm
|
||||
integer :: i,h1,p1
|
||||
call omp_set_lock(lock_1rdm)
|
||||
do i = 1, nkeys_1e
|
||||
h1 = keys_1e(1,i)
|
||||
p1 = keys_1e(2,i)
|
||||
big_array(h1,p1) += values_1e(i)
|
||||
enddo
|
||||
call omp_unset_lock(lock_1rdm)
|
||||
|
||||
end
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user