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Beginning to merge MRCC and MRPT

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This commit is contained in:
Emmanuel Giner 2016-11-29 16:48:24 +01:00
parent 38ccfc0cf1
commit a946fc615b
6 changed files with 549 additions and 200 deletions
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11
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -634,8 +634,11 @@ END_PROVIDER
integer :: i, j, k integer :: i, j, k
double precision :: coef_mrpt(N_States),coef_array(N_states),hij,delta_e(N_states) double precision :: coef_mrpt(N_States),coef_array(N_states),hij,delta_e(N_states)
double precision :: hij_array(N_det_Ref),delta_e_array(N_det_ref,N_states) double precision :: hij_array(N_det_Ref),delta_e_array(N_det_ref,N_states)
integer :: number_of_holes, number_of_particles,nh,np
do i = 1, N_det_non_ref do i = 1, N_det_non_ref
print*,'i',i print*,'i',i
nh = number_of_holes(psi_non_ref(1,1,i))
np = number_of_particles(psi_non_ref(1,1,i))
do j = 1, N_det_ref do j = 1, N_det_ref
do k = 1, N_States do k = 1, N_States
coef_array(k) = psi_ref_coef(j,k) coef_array(k) = psi_ref_coef(j,k)
@ -653,7 +656,9 @@ END_PROVIDER
coef_mrpt(k) += psi_ref_coef(j,k) * hij_array(j) / delta_e_array(j,k) coef_mrpt(k) += psi_ref_coef(j,k) * hij_array(j) / delta_e_array(j,k)
enddo enddo
enddo enddo
write(*,'(A7,X,100(F16.10,x))')'coef ',psi_non_ref_coef(i,1) , coef_mrpt(1),psi_non_ref_coef(i,2) , coef_mrpt(2) write(*,'(A7,X,100(F16.10,x))')'coef ',psi_non_ref_coef(i,1) , coef_mrpt(1),psi_non_ref_coef(i,2) , coef_mrpt(2)
print*, nh,np
do k = 1, N_States do k = 1, N_States
if(dabs(coef_mrpt(k)) .le.1.d-10)then if(dabs(coef_mrpt(k)) .le.1.d-10)then
rho_mrpt(i,k) = 0.d0 rho_mrpt(i,k) = 0.d0
@ -666,6 +671,7 @@ END_PROVIDER
endif endif
enddo enddo
print*,'rho',rho_mrpt(i,:) print*,'rho',rho_mrpt(i,:)
write(33,*)i,rho_mrpt(i,:)
enddo enddo
END_PROVIDER END_PROVIDER
@ -1011,7 +1017,7 @@ END_PROVIDER
double precision function get_dij_index(II, i, s, Nint) double precision function get_dij_index(II, i, s, Nint)
integer, intent(in) :: II, i, s, Nint integer, intent(in) :: II, i, s, Nint
double precision, external :: get_dij double precision, external :: get_dij
double precision :: HIi, phase double precision :: HIi, phase,delta_e_final(N_states)
if(lambda_type == 0) then if(lambda_type == 0) then
call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int) call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
@ -1026,7 +1032,8 @@ double precision function get_dij_index(II, i, s, Nint)
get_dij_index = get_dij_index get_dij_index = get_dij_index
else if(lambda_type == 3) then else if(lambda_type == 3) then
call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi) call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi)
get_dij_index = HIi * rho_mrpt(i, s) call get_delta_e_dyall_fast(psi_ref(1,1,II),psi_non_ref(1,1,i),delta_e_final)
get_dij_index = HIi * rho_mrpt(i, s) / delta_e_final(s)
end if end if
end function end function

2
plugins/MRPT_Utils/H_apply.irp.f
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@ -23,6 +23,7 @@ print s
s = H_apply("mrpt_1h") s = H_apply("mrpt_1h")
s.filter_only_1h() s.filter_only_1h()
s.unset_skip()
s.data["parameters"] = ", delta_ij_, Ndet" s.data["parameters"] = ", delta_ij_, Ndet"
s.data["declarations"] += """ s.data["declarations"] += """
integer, intent(in) :: Ndet integer, intent(in) :: Ndet
@ -63,6 +64,7 @@ print s
s = H_apply("mrpt_1h1p") s = H_apply("mrpt_1h1p")
s.filter_only_1h1p() s.filter_only_1h1p()
s.unset_skip()
s.data["parameters"] = ", delta_ij_, Ndet" s.data["parameters"] = ", delta_ij_, Ndet"
s.data["declarations"] += """ s.data["declarations"] += """
integer, intent(in) :: Ndet integer, intent(in) :: Ndet

88
plugins/MRPT_Utils/energies_cas.irp.f
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@ -188,12 +188,14 @@ BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2,N_states)
psi_in_out(j,2,i) = psi_active(j,2,i) psi_in_out(j,2,i) = psi_active(j,2,i)
enddo enddo
enddo enddo
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & do state_target = 1 , N_states
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
two_anhil(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target)
two_anhil(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target)
enddo
enddo enddo
enddo enddo
enddo enddo
@ -319,7 +321,7 @@ BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_a
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)] BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_act_orb,N_states)]
implicit none implicit none
integer :: i,j integer :: i,j
integer :: ispin,jspin,kspin integer :: ispin,jspin,kspin
@ -336,45 +338,69 @@ BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_a
integer :: korb integer :: korb
integer :: state_target integer :: state_target
double precision :: energies(n_states) double precision :: energies(n_states)
double precision :: norm_spins(2,2,N_states), energies_spins(2,2,N_states)
double precision :: thresh_norm
thresh_norm = 1.d-10
do iorb = 1,n_act_orb do iorb = 1,n_act_orb
do ispin = 1,2
orb_i = list_act(iorb) orb_i = list_act(iorb)
hole_particle_i = 1 hole_particle_i = 1
spin_exc_i = ispin
do jorb = 1, n_act_orb do jorb = 1, n_act_orb
do jspin = 1,2
orb_j = list_act(jorb) orb_j = list_act(jorb)
hole_particle_j = 1 hole_particle_j = 1
spin_exc_j = jspin
do korb = 1, n_act_orb do korb = 1, n_act_orb
do kspin = 1,2
orb_k = list_act(korb) orb_k = list_act(korb)
hole_particle_k = -1 hole_particle_k = -1
spin_exc_k = kspin
do i = 1, n_det_ref ! loop on the spins
do j = 1, n_states ! By definition, orb_i is the particle of spin ispin
psi_in_out_coef(i,j) = psi_ref_coef(i,j) ! a^+_{ispin , orb_i}
enddo do ispin = 1, 2
do j = 1, N_int do jspin = 1, 2
psi_in_out(j,1,i) = psi_active(j,1,i) ! By definition, orb_j and orb_k are the couple of particle/hole of spin jspin
psi_in_out(j,2,i) = psi_active(j,2,i) ! a^+_{jspin , orb_j} a_{jspin , orb_k}
! norm_spins(ispin,jspin) :: norm of the wave function a^+_{ispin , orb_i} a^+_{jspin , orb_j} a_{jspin , orb_k} | Psi >
! energies_spins(ispin,jspin) :: Dyall energu of the wave function a^+_{ispin , orb_i} a^+_{jspin , orb_j} a_{jspin , orb_k} | Psi >
do i = 1, n_det_ref
do j = 1, n_states
psi_in_out_coef(i,j) = psi_ref_coef(i,j)
enddo
do j = 1, N_int
psi_in_out(j,1,i) = psi_active(j,1,i)
psi_in_out(j,2,i) = psi_active(j,2,i)
enddo
enddo
do state_target = 1, N_states
! hole :: hole_particle_k, jspin
call apply_exc_to_psi(orb_k,hole_particle_k,jspin, &
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
call apply_exc_to_psi(orb_j,hole_particle_j,jspin, &
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
call apply_exc_to_psi(orb_i,hole_particle_i,ispin, &
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
if(dabs(norm_out(state_target)).lt.thresh_norm)then
norm_spins(ispin,jspin,state_target) = 0.d0
else
norm_spins(ispin,jspin,state_target) = 1.d0
endif
call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target)
energies_spins(ispin,jspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target)
enddo
enddo enddo
enddo enddo
integer :: icount
! averaging over all possible spin permutations with Heaviside norm
do state_target = 1, N_states do state_target = 1, N_states
call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, & icount = 0
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) do jspin = 1, 2
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & do ispin = 1, 2
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) icount += 1
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & two_creat_one_anhil(iorb,jorb,korb,state_target) = energies_spins(ispin,jspin,state_target) * norm_spins(ispin,jspin,state_target)
norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) enddo
call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) enddo
two_creat_one_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) two_creat_one_anhil(iorb,jorb,korb,state_target) = two_creat_one_anhil(iorb,jorb,korb,state_target) / dble(icount)
enddo enddo
enddo
enddo enddo
enddo
enddo enddo
enddo
enddo enddo
deallocate(psi_in_out,psi_in_out_coef) deallocate(psi_in_out,psi_in_out_coef)

38
plugins/MRPT_Utils/mrpt_dress.irp.f
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@ -48,18 +48,18 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip
integer :: exc(0:2,2,2),degree integer :: exc(0:2,2,2),degree
leng = max(N_det_ref, N_det_ref) leng = max(N_det_generators, N_det_generators)
allocate(miniList(Nint, 2, leng), idx_miniList(leng)) allocate(miniList(Nint, 2, leng), idx_miniList(leng))
!create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint) !create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
call create_minilist_find_previous(key_mask, psi_ref, miniList, i_generator-1, N_miniList, fullMatch, Nint) call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
if(fullMatch) then if(fullMatch) then
return return
end if end if
call find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist) call find_connections_previous(n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
if(N_tq > 0) then if(N_tq > 0) then
call create_minilist(key_mask, psi_ref, miniList, idx_miniList, N_det_ref, N_minilist, Nint) call create_minilist(key_mask, psi_ref, miniList, idx_miniList, N_det_ref, N_minilist, Nint)
@ -88,17 +88,28 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip
call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,index_i),degree_scalar,N_int) call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,index_i),degree_scalar,N_int)
if(dabs(hialpha).le.1.d-20)then if(dabs(hialpha).le.1.d-20)then
delta_e = 1.d+20
else
call get_delta_e_dyall(psi_ref(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e)
endif
if(degree .ne. 2)then
do i_state = 1, N_states do i_state = 1, N_states
delta_e(i_state) = 1.d+20 delta_e(i_state) = 1.d+20
enddo enddo
else
call get_delta_e_dyall(psi_ref(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e)
do i_state = 1, N_states
if(isnan(delta_e(i_state)))then
print*, 'i_state',i_state
call debug_det(psi_ref(1,1,index_i),N_int)
call debug_det(tq(1,1,i_alpha),N_int)
print*, delta_e(:)
stop
endif
enddo
endif endif
! if(degree_scalar .ne. 1)then
! do i_state = 1, N_states
! delta_e(i_state) = 1.d+20
! enddo
! endif
hij_array(index_i) = hialpha hij_array(index_i) = hialpha
call get_excitation(psi_ref(1,1,index_i),tq(1,1,i_alpha),exc,degree,phase,N_int) ! call get_excitation(psi_ref(1,1,index_i),tq(1,1,i_alpha),exc,degree,phase,N_int)
do i_state = 1,N_states do i_state = 1,N_states
delta_e_inv_array(index_i,i_state) = 1.d0/delta_e(i_state) delta_e_inv_array(index_i,i_state) = 1.d0/delta_e(i_state)
enddo enddo
@ -134,12 +145,12 @@ end
END_PROVIDER END_PROVIDER
subroutine find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList) subroutine find_connections_previous(n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList)
use bitmasks use bitmasks
implicit none implicit none
integer, intent(in) :: i_generator,n_selected, Nint integer, intent(in) :: n_selected, Nint
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected) integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
integer :: i,j,k,m integer :: i,j,k,m
@ -180,8 +191,3 @@ subroutine find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N
end end

225
plugins/MRPT_Utils/mrpt_utils.irp.f
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@ -39,127 +39,126 @@
enddo enddo
print*, '1h = ',accu print*, '1h = ',accu
!! 1p ! 1p
!delta_ij_tmp = 0.d0 delta_ij_tmp = 0.d0
!call H_apply_mrpt_1p(delta_ij_tmp,N_det_ref) call H_apply_mrpt_1p(delta_ij_tmp,N_det_ref)
!accu = 0.d0 accu = 0.d0
!do i_state = 1, N_states do i_state = 1, N_states
!do i = 1, N_det_ref do i = 1, N_det_ref
! do j = 1, N_det_ref do j = 1, N_det_ref
! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
! enddo enddo
!enddo enddo
!second_order_pt_new_1p(i_state) = accu(i_state) second_order_pt_new_1p(i_state) = accu(i_state)
!enddo enddo
!print*, '1p = ',accu print*, '1p = ',accu
!! 1h1p ! 1h1p
!delta_ij_tmp = 0.d0 delta_ij_tmp = 0.d0
!call H_apply_mrpt_1h1p(delta_ij_tmp,N_det_ref) call H_apply_mrpt_1h1p(delta_ij_tmp,N_det_ref)
!double precision :: e_corr_from_1h1p_singles(N_states) accu = 0.d0
!accu = 0.d0 do i_state = 1, N_states
!do i_state = 1, N_states do i = 1, N_det_ref
!do i = 1, N_det_ref do j = 1, N_det_ref
! do j = 1, N_det_ref accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo
! enddo enddo
!enddo second_order_pt_new_1h1p(i_state) = accu(i_state)
!second_order_pt_new_1h1p(i_state) = accu(i_state) enddo
!enddo print*, '1h1p = ',accu
!print*, '1h1p = ',accu
!! 1h1p third order ! 1h1p third order
!if(do_third_order_1h1p)then if(do_third_order_1h1p)then
! delta_ij_tmp = 0.d0 delta_ij_tmp = 0.d0
! call give_1h1p_sec_order_singles_contrib(delta_ij_tmp) call give_1h1p_sec_order_singles_contrib(delta_ij_tmp)
! accu = 0.d0 accu = 0.d0
! do i_state = 1, N_states do i_state = 1, N_states
! do i = 1, N_det_ref do i = 1, N_det_ref
! do j = 1, N_det_ref do j = 1, N_det_ref
! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
! enddo enddo
! enddo enddo
! second_order_pt_new_1h1p(i_state) = accu(i_state) second_order_pt_new_1h1p(i_state) = accu(i_state)
! enddo enddo
! print*, '1h1p(3)',accu print*, '1h1p(3)',accu
!endif endif
!! 2h ! 2h
!delta_ij_tmp = 0.d0 delta_ij_tmp = 0.d0
!call H_apply_mrpt_2h(delta_ij_tmp,N_det_ref) call H_apply_mrpt_2h(delta_ij_tmp,N_det_ref)
!accu = 0.d0 accu = 0.d0
!do i_state = 1, N_states do i_state = 1, N_states
!do i = 1, N_det_ref do i = 1, N_det_ref
! do j = 1, N_det_ref do j = 1, N_det_ref
! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
! enddo enddo
!enddo enddo
!second_order_pt_new_2h(i_state) = accu(i_state) second_order_pt_new_2h(i_state) = accu(i_state)
!enddo enddo
!print*, '2h = ',accu print*, '2h = ',accu
!! 2p ! 2p
!delta_ij_tmp = 0.d0 delta_ij_tmp = 0.d0
!call H_apply_mrpt_2p(delta_ij_tmp,N_det_ref) call H_apply_mrpt_2p(delta_ij_tmp,N_det_ref)
!accu = 0.d0 accu = 0.d0
!do i_state = 1, N_states do i_state = 1, N_states
!do i = 1, N_det_ref do i = 1, N_det_ref
! do j = 1, N_det_ref do j = 1, N_det_ref
! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
! enddo enddo
!enddo enddo
!second_order_pt_new_2p(i_state) = accu(i_state) second_order_pt_new_2p(i_state) = accu(i_state)
!enddo enddo
!print*, '2p = ',accu print*, '2p = ',accu
!! 1h2p ! 1h2p
!delta_ij_tmp = 0.d0 delta_ij_tmp = 0.d0
!call give_1h2p_contrib(delta_ij_tmp) call give_1h2p_contrib(delta_ij_tmp)
!!!!call H_apply_mrpt_1h2p(delta_ij_tmp,N_det_ref) !!!call H_apply_mrpt_1h2p(delta_ij_tmp,N_det_ref)
!accu = 0.d0 accu = 0.d0
!do i_state = 1, N_states do i_state = 1, N_states
!do i = 1, N_det_ref do i = 1, N_det_ref
! do j = 1, N_det_ref do j = 1, N_det_ref
! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
! enddo enddo
!enddo enddo
!second_order_pt_new_1h2p(i_state) = accu(i_state) second_order_pt_new_1h2p(i_state) = accu(i_state)
!enddo enddo
!print*, '1h2p = ',accu print*, '1h2p = ',accu
!! 2h1p ! 2h1p
!delta_ij_tmp = 0.d0 delta_ij_tmp = 0.d0
!call give_2h1p_contrib(delta_ij_tmp) call give_2h1p_contrib(delta_ij_tmp)
!!!!!call H_apply_mrpt_2h1p(delta_ij_tmp,N_det_ref) !!!!call H_apply_mrpt_2h1p(delta_ij_tmp,N_det_ref)
!accu = 0.d0 accu = 0.d0
!do i_state = 1, N_states do i_state = 1, N_states
!do i = 1, N_det_ref do i = 1, N_det_ref
! do j = 1, N_det_ref do j = 1, N_det_ref
! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
! enddo enddo
!enddo enddo
!second_order_pt_new_2h1p(i_state) = accu(i_state) second_order_pt_new_2h1p(i_state) = accu(i_state)
!enddo enddo
!print*, '2h1p = ',accu print*, '2h1p = ',accu
!! 2h2p ! 2h2p
!double precision :: contrib_2h2p(N_states) double precision :: contrib_2h2p(N_states)
!call give_2h2p(contrib_2h2p) call give_2h2p(contrib_2h2p)
!do i_state = 1, N_states do i_state = 1, N_states
! do i = 1, N_det_ref do i = 1, N_det_ref
! delta_ij(i,i,i_state) += contrib_2h2p(i_state) delta_ij(i,i,i_state) += contrib_2h2p(i_state)
! enddo enddo
!second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state) second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state)
!enddo enddo
!print*, '2h2p = ',contrib_2h2p(:) print*, '2h2p = ',contrib_2h2p(:)
! total ! total

385
plugins/MRPT_Utils/psi_active_prov.irp.f
View File

@ -9,10 +9,10 @@ BEGIN_PROVIDER [integer(bit_kind), psi_active, (N_int,2,psi_det_size)]
integer :: i,j,k,l integer :: i,j,k,l
provide cas_bitmask provide cas_bitmask
!print*, 'psi_active ' !print*, 'psi_active '
do i = 1, N_det do i = 1, N_det_ref
do j = 1, N_int do j = 1, N_int
psi_active(j,1,i) = iand(psi_det(j,1,i),cas_bitmask(j,1,1)) psi_active(j,1,i) = iand(psi_ref(j,1,i),cas_bitmask(j,1,1))
psi_active(j,2,i) = iand(psi_det(j,2,i),cas_bitmask(j,1,1)) psi_active(j,2,i) = iand(psi_ref(j,2,i),cas_bitmask(j,1,1))
enddo enddo
enddo enddo
END_PROVIDER END_PROVIDER
@ -184,7 +184,9 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
call get_excitation_degree(det_1,det_2,degree,N_int) call get_excitation_degree(det_1,det_2,degree,N_int)
if(degree>2)then if(degree>2)then
delta_e_final = -1.d+10 do i_state = 1, N_States
delta_e_final(i_state) = -1.d+10
enddo
return return
endif endif
@ -198,7 +200,7 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
list_holes_inact(n_holes_total,1) = i_hole_inact list_holes_inact(n_holes_total,1) = i_hole_inact
list_holes_inact(n_holes_total,2) = 1 list_holes_inact(n_holes_total,2) = 1
do i_state = 1, N_states do i_state = 1, N_states
delta_e_inactive += fock_core_inactive_total_spin_trace(i_hole_inact,i_state) delta_e_inactive(i_state) += fock_core_inactive_total_spin_trace(i_hole_inact,i_state)
enddo enddo
enddo enddo
@ -223,14 +225,14 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
do i = 1, n_particles_spin(1) do i = 1, n_particles_spin(1)
i_part_virt = particles_list(i,1) i_part_virt = particles_list(i,1)
do i_state = 1, N_states do i_state = 1, N_states
delta_e_virt += fock_virt_total_spin_trace(i_part_virt,i_state) delta_e_virt(i_state) += fock_virt_total_spin_trace(i_part_virt,i_state)
enddo enddo
enddo enddo
do i = 1, n_particles_spin(2) do i = 1, n_particles_spin(2)
i_part_virt = particles_list(i,2) i_part_virt = particles_list(i,2)
do i_state = 1, N_states do i_state = 1, N_states
delta_e_virt += fock_virt_total_spin_trace(i_part_virt,i_state) delta_e_virt(i_state) += fock_virt_total_spin_trace(i_part_virt,i_state)
enddo enddo
enddo enddo
@ -382,40 +384,27 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
! !
integer :: spin_hole_inact, spin_hole_part_act integer :: spin_hole_inact, spin_hole_part_act
spin_hole_inact = list_holes_inact(1,2) spin_hole_inact = list_holes_inact(1,2)
! spin_hole_part_act =
if(jspin == spin_hole_inact )then ! ! by convention, you first make a movement in the cas
kspin = spin_hole_part_act ! ! first hole
ispin = spin_hole_part_act
else
jspin = spin_hole_part_act
ispin = spin_hole_part_act
endif
! by convention, you first make a movement in the cas
! first hole
i_hole_act = hole_list_practical(2,1) i_hole_act = hole_list_practical(2,1)
jspin = spin_hole_inact if(particle_list_practical(1,1) == spin_hole_inact)then
! first particle ! ! first particle
i_particle_act = particle_list_practical(2,1) i_particle_act = particle_list_practical(2,2)
! second particle ! ! second particle
j_particle_act = particle_list_practical(2,2) j_particle_act = particle_list_practical(1,2)
call get_excitation_degree(det_1,det_2,degree,N_int) else if (particle_list_practical(1,2) == spin_hole_inact)then
if(degree == 2)then ! ! first particle
print*, '' i_particle_act = particle_list_practical(1,2)
call debug_det(det_1,N_int) ! ! second particle
call debug_det(det_2,N_int) j_particle_act = particle_list_practical(2,2)
call get_excitation(det_1,det_2,exc,degree,phase,N_int) else
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) print*, 'pb in n_holes_act == 1 .and. n_particles_act == 2 !!'
print*, s1,h1,p1 stop
print*, s2,h2,p2
print*, '---'
print*, ispin, i_hole_act
print*, jspin, i_particle_act
print*, kspin, j_particle_act
pause
endif endif
do i_state = 1, N_states do i_state = 1, N_states
delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,jspin,kspin,ispin,i_state) delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,i_state)
enddo enddo
else if (n_holes_act == 3 .and. n_particles_act == 0) then else if (n_holes_act == 3 .and. n_particles_act == 0) then
@ -464,7 +453,9 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
enddo enddo
endif endif
else if (n_holes_act .ge. 2 .and. n_particles_act .ge.2) then else if (n_holes_act .ge. 2 .and. n_particles_act .ge.2) then
delta_e_act = -10000000.d0 do i = 1, N_states
delta_e_act(i_state) = -10000000.d0
enddo
endif endif
!print*, 'one_anhil_spin_trace' !print*, 'one_anhil_spin_trace'
@ -478,3 +469,321 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
end end
subroutine get_delta_e_dyall_fast(det_1,det_2,delta_e_final)
BEGIN_DOC
! routine that returns the delta_e with the Moller Plesset and Dyall operators
!
! with det_1 being a determinant from the cas, and det_2 being a perturber
!
! Delta_e(det_1,det_2) = sum (hole) epsilon(hole) + sum(part) espilon(part) + delta_e(act)
!
! where hole is necessary in the inactive, part necessary in the virtuals
!
! and delta_e(act) is obtained from the contracted application of the excitation
!
! operator in the active space that lead from det_1 to det_2
END_DOC
implicit none
use bitmasks
double precision, intent(out) :: delta_e_final(N_states)
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
integer :: i,j,k,l
integer :: i_state
integer :: n_holes_spin(2)
integer :: n_holes
integer :: holes_list(N_int*bit_kind_size,2)
double precision :: delta_e_inactive(N_states)
integer :: i_hole_inact, list_holes_inact(n_inact_orb,2)
call get_excitation_degree(det_1,det_2,degree,N_int)
if(degree>2)then
do i_state = 1, N_States
delta_e_final(i_state) = -1.d+10
enddo
return
endif
call give_holes_in_inactive_space(det_2,n_holes_spin,n_holes,holes_list)
delta_e_inactive = 0.d0
integer :: n_holes_total
n_holes_total = 0
do i = 1, n_holes_spin(1)
i_hole_inact = holes_list(i,1)
n_holes_total +=1
list_holes_inact(n_holes_total,1) = i_hole_inact
list_holes_inact(n_holes_total,2) = 1
do i_state = 1, N_states
delta_e_inactive(i_state) += fock_core_inactive_total_spin_trace(i_hole_inact,i_state)
enddo
enddo
do i = 1, n_holes_spin(2)
i_hole_inact = holes_list(i,2)
n_holes_total +=1
list_holes_inact(n_holes_total,1) = i_hole_inact
list_holes_inact(n_holes_total,2) = 2
do i_state = 1, N_states
delta_e_inactive(i_state) += fock_core_inactive_total_spin_trace(i_hole_inact,i_state)
enddo
enddo
double precision :: delta_e_virt(N_states)
integer :: i_part_virt
integer :: n_particles_spin(2)
integer :: n_particles
integer :: particles_list(N_int*bit_kind_size,2)
call give_particles_in_virt_space(det_2,n_particles_spin,n_particles,particles_list)
delta_e_virt = 0.d0
do i = 1, n_particles_spin(1)
i_part_virt = particles_list(i,1)
do i_state = 1, N_states
delta_e_virt(i_state) += fock_virt_total_spin_trace(i_part_virt,i_state)
enddo
enddo
do i = 1, n_particles_spin(2)
i_part_virt = particles_list(i,2)
do i_state = 1, N_states
delta_e_virt(i_state) += fock_virt_total_spin_trace(i_part_virt,i_state)
enddo
enddo
integer :: n_holes_spin_act(2),n_particles_spin_act(2)
integer :: n_holes_act,n_particles_act
integer :: holes_active_list(2*n_act_orb,2)
integer :: holes_active_list_spin_traced(4*n_act_orb)
integer :: particles_active_list(2*n_act_orb,2)
integer :: particles_active_list_spin_traced(4*n_act_orb)
double precision :: delta_e_act(N_states)
delta_e_act = 0.d0
call give_holes_and_particles_in_active_space(det_1,det_2,n_holes_spin_act,n_particles_spin_act, &
n_holes_act,n_particles_act,holes_active_list,particles_active_list)
integer :: icount,icountbis
integer :: hole_list_practical(2,elec_num_tab(1)+elec_num_tab(2)), particle_list_practical(2,elec_num_tab(1)+elec_num_tab(2))
icount = 0
icountbis = 0
do i = 1, n_holes_spin_act(1)
icount += 1
icountbis += 1
hole_list_practical(1,icountbis) = 1
hole_list_practical(2,icountbis) = holes_active_list(i,1)
holes_active_list_spin_traced(icount) = holes_active_list(i,1)
enddo
do i = 1, n_holes_spin_act(2)
icount += 1
icountbis += 1
hole_list_practical(1,icountbis) = 2
hole_list_practical(2,icountbis) = holes_active_list(i,2)
holes_active_list_spin_traced(icount) = holes_active_list(i,2)
enddo
if(icount .ne. n_holes_act) then
print*,''
print*, icount, n_holes_act
print * , 'pb in holes_active_list_spin_traced !!'
stop
endif
icount = 0
icountbis = 0
do i = 1, n_particles_spin_act(1)
icount += 1
icountbis += 1
particle_list_practical(1,icountbis) = 1
particle_list_practical(2,icountbis) = particles_active_list(i,1)
particles_active_list_spin_traced(icount) = particles_active_list(i,1)
enddo
do i = 1, n_particles_spin_act(2)
icount += 1
icountbis += 1
particle_list_practical(1,icountbis) = 2
particle_list_practical(2,icountbis) = particles_active_list(i,2)
particles_active_list_spin_traced(icount) = particles_active_list(i,2)
enddo
if(icount .ne. n_particles_act) then
print*, icount, n_particles_act
print * , 'pb in particles_active_list_spin_traced !!'
stop
endif
integer :: i_hole_act, j_hole_act, k_hole_act
integer :: i_particle_act, j_particle_act, k_particle_act
integer :: ispin,jspin,kspin
if (n_holes_act == 0 .and. n_particles_act == 1) then
ispin = particle_list_practical(1,1)
i_particle_act = particle_list_practical(2,1)
call get_excitation_degree(det_1,det_2,degree,N_int)
if(degree == 1)then
call get_excitation(det_1,det_2,exc,degree,phase,N_int)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
i_hole = list_inact_reverse(h1)
i_part = list_act_reverse(p1)
do i_state = 1, N_states
delta_e_act(i_state) += one_anhil_inact(i_hole,i_part,i_state)
enddo
else if (degree == 2)then
do i_state = 1, N_states
delta_e_act(i_state) += one_creat(i_particle_act,ispin,i_state)
enddo
endif
else if (n_holes_act == 1 .and. n_particles_act == 0) then
ispin = hole_list_practical(1,1)
i_hole_act = hole_list_practical(2,1)
call get_excitation_degree(det_1,det_2,degree,N_int)
if(degree == 1)then
call get_excitation(det_1,det_2,exc,degree,phase,N_int)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
i_hole = list_act_reverse(h1)
i_part = list_virt_reverse(p1)
do i_state = 1, N_states
delta_e_act(i_state) += one_creat_virt(i_hole,i_part,i_state)
enddo
else if (degree == 2)then
do i_state = 1, N_states
delta_e_act(i_state) += one_anhil(i_hole_act , ispin,i_state)
enddo
endif
else if (n_holes_act == 1 .and. n_particles_act == 1) then
! first hole
ispin = hole_list_practical(1,1)
i_hole_act = hole_list_practical(2,1)
! first particle
jspin = particle_list_practical(1,1)
i_particle_act = particle_list_practical(2,1)
do i_state = 1, N_states
delta_e_act(i_state) += one_anhil_one_creat(i_particle_act,i_hole_act,jspin,ispin,i_state)
enddo
else if (n_holes_act == 2 .and. n_particles_act == 0) then
ispin = hole_list_practical(1,1)
i_hole_act = hole_list_practical(2,1)
jspin = hole_list_practical(1,2)
j_hole_act = hole_list_practical(2,2)
do i_state = 1, N_states
delta_e_act(i_state) += two_anhil(i_hole_act,j_hole_act,ispin,jspin,i_state)
enddo
else if (n_holes_act == 0 .and. n_particles_act == 2) then
ispin = particle_list_practical(1,1)
i_particle_act = particle_list_practical(2,1)
jspin = particle_list_practical(1,2)
j_particle_act = particle_list_practical(2,2)
do i_state = 1, N_states
delta_e_act(i_state) += two_creat(i_particle_act,j_particle_act,ispin,jspin,i_state)
enddo
else if (n_holes_act == 2 .and. n_particles_act == 1) then
! first hole
ispin = hole_list_practical(1,1)
i_hole_act = hole_list_practical(2,1)
! second hole
jspin = hole_list_practical(1,2)
j_hole_act = hole_list_practical(2,2)
! first particle
kspin = particle_list_practical(1,1)
i_particle_act = particle_list_practical(2,1)
do i_state = 1, N_states
delta_e_act(i_state) += two_anhil_one_creat(i_particle_act,i_hole_act,j_hole_act,kspin,ispin,jspin,i_state)
enddo
else if (n_holes_act == 1 .and. n_particles_act == 2) then
! First find the particle that has been added from the inactive
!
integer :: spin_hole_inact, spin_hole_part_act
spin_hole_inact = list_holes_inact(1,2)
! ! by convention, you first make a movement in the cas
! ! first hole
i_hole_act = hole_list_practical(2,1)
if(particle_list_practical(1,1) == spin_hole_inact)then
! ! first particle
i_particle_act = particle_list_practical(2,2)
! ! second particle
j_particle_act = particle_list_practical(1,2)
else if (particle_list_practical(1,2) == spin_hole_inact)then
! ! first particle
i_particle_act = particle_list_practical(1,2)
! ! second particle
j_particle_act = particle_list_practical(2,2)
else
print*, 'pb in n_holes_act == 1 .and. n_particles_act == 2 !!'
stop
endif
do i_state = 1, N_states
delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,i_state)
enddo
else if (n_holes_act == 3 .and. n_particles_act == 0) then
! first hole
ispin = hole_list_practical(1,1)
i_hole_act = hole_list_practical(2,1)
! second hole
jspin = hole_list_practical(1,2)
j_hole_act = hole_list_practical(2,2)
! third hole
kspin = hole_list_practical(1,3)
k_hole_act = hole_list_practical(2,3)
do i_state = 1, N_states
delta_e_act(i_state) += three_anhil(i_hole_act,j_hole_act,k_hole_act,ispin,jspin,kspin,i_state)
enddo
else if (n_holes_act == 0 .and. n_particles_act == 3) then
! first particle
ispin = particle_list_practical(1,1)
i_particle_act = particle_list_practical(2,1)
! second particle
jspin = particle_list_practical(1,2)
j_particle_act = particle_list_practical(2,2)
! second particle
kspin = particle_list_practical(1,3)
k_particle_act = particle_list_practical(2,3)
do i_state = 1, N_states
delta_e_act(i_state) += three_creat(i_particle_act,j_particle_act,k_particle_act,ispin,jspin,kspin,i_state)
enddo
else if (n_holes_act .eq. 0 .and. n_particles_act .eq.0)then
integer :: degree
integer(bit_kind) :: det_1_active(N_int,2)
integer :: h1,h2,p1,p2,s1,s2
integer :: exc(0:2,2,2)
integer :: i_hole, i_part
double precision :: phase
call get_excitation_degree(det_1,det_2,degree,N_int)
if(degree == 1)then
call get_excitation(det_1,det_2,exc,degree,phase,N_int)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
i_hole = list_inact_reverse(h1)
i_part = list_virt_reverse(p1)
do i_state = 1, N_states
delta_e_act(i_state) += one_anhil_one_creat_inact_virt(i_hole,i_part,i_state)
enddo
endif
else if (n_holes_act .ge. 2 .and. n_particles_act .ge.2) then
do i = 1, N_states
delta_e_act(i_state) = -10000000.d0
enddo
endif
!print*, 'one_anhil_spin_trace'
!print*, one_anhil_spin_trace(1), one_anhil_spin_trace(2)
do i_state = 1, n_states
delta_e_final(i_state) = delta_e_act(i_state) + delta_e_inactive(i_state) - delta_e_virt(i_state)
enddo
!write(*,'(100(f16.10,X))'), delta_e_final(1) , delta_e_act(1) , delta_e_inactive(1) , delta_e_virt(1)
end