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Small changes in MRCC

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This commit is contained in:
Anthony Scemama 2016-10-18 23:07:03 +02:00
parent 4694c08979
commit 2f1c7c5ce9
4 changed files with 241 additions and 123 deletions
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2
plugins/MRCC_Utils/mrcc_dress.irp.f
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@ -271,7 +271,7 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
!delta_ii_(i_state,i_I) = 0.d0
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0 * dIa_hla(i_state,k_sd)
enddo
endif
enddo

119
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -901,11 +901,11 @@ END_PROVIDER
endif
resold = res
if(mod(k, 5) == 0) then
if(mod(k, 100) == 0) then
print *, "res ", k, res
end if
if(res < 1d-12) exit
if(res < 1d-9) exit
end do
@ -923,7 +923,119 @@ END_PROVIDER
print *, k, "res : ", res, "norm : ", sqrt(norm)
!dIj_unique(:size(X), s) = X(:)
!---------------
! double precision :: e_0, overlap
! double precision, allocatable :: u_0(:)
! integer(bit_kind), allocatable :: keys_tmp(:,:,:)
! allocate (u_0(N_det), keys_tmp(N_int,2,N_det) )
! k=0
! overlap = 0.d0
! do i=1,N_det_ref
! k = k+1
! u_0(k) = psi_ref_coef(i,1)
! keys_tmp(:,:,k) = psi_ref(:,:,i)
! overlap += u_0(k)*psi_ref_coef(i,1)
! enddo
! norm = 0.d0
! do i=1,N_det_non_ref
! k = k+1
! u_0(k) = psi_non_ref_coef(i,1)
! keys_tmp(:,:,k) = psi_non_ref(:,:,i)
! overlap += u_0(k)*psi_non_ref_coef(i,1)
! enddo
!
! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
! print *, 'Energy of |Psi_CASSD> : ', e_0 + nuclear_repulsion, overlap
!
! k=0
! overlap = 0.d0
! do i=1,N_det_ref
! k = k+1
! u_0(k) = psi_ref_coef(i,1)
! keys_tmp(:,:,k) = psi_ref(:,:,i)
! overlap += u_0(k)*psi_ref_coef(i,1)
! enddo
! norm = 0.d0
! do i=1,N_det_non_ref
! k = k+1
! ! f is such that f.\tilde{c_i} = c_i
! f = psi_non_ref_coef(i,1) / rho_mrcc(i,1)
!
! ! Avoid numerical instabilities
! f = min(f,2.d0)
! f = max(f,-2.d0)
!
! f = 1.d0
!
! u_0(k) = rho_mrcc(i,1)*f
! keys_tmp(:,:,k) = psi_non_ref(:,:,i)
! norm += u_0(k)**2
! overlap += u_0(k)*psi_non_ref_coef(i,1)
! enddo
!
! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
! print *, 'Energy of |(1+T)Psi_0> : ', e_0 + nuclear_repulsion, overlap
!
! f = 1.d0/norm
! norm = 1.d0
! do i=1,N_det_ref
! norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s)
! enddo
! f = dsqrt(f*norm)
! overlap = norm
! do i=1,N_det_non_ref
! u_0(k) = rho_mrcc(i,1)*f
! overlap += u_0(k)*psi_non_ref_coef(i,1)
! enddo
!
! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
! print *, 'Energy of |(1+T)Psi_0> (normalized) : ', e_0 + nuclear_repulsion, overlap
!
! k=0
! overlap = 0.d0
! do i=1,N_det_ref
! k = k+1
! u_0(k) = psi_ref_coef(i,1)
! keys_tmp(:,:,k) = psi_ref(:,:,i)
! overlap += u_0(k)*psi_ref_coef(i,1)
! enddo
! norm = 0.d0
! do i=1,N_det_non_ref
! k = k+1
! ! f is such that f.\tilde{c_i} = c_i
! f = psi_non_ref_coef(i,1) / rho_mrcc(i,1)
!
! ! Avoid numerical instabilities
! f = min(f,2.d0)
! f = max(f,-2.d0)
!
! u_0(k) = rho_mrcc(i,1)*f
! keys_tmp(:,:,k) = psi_non_ref(:,:,i)
! norm += u_0(k)**2
! overlap += u_0(k)*psi_non_ref_coef(i,1)
! enddo
!
! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
! print *, 'Energy of |(1+T)Psi_0> (mu_i): ', e_0 + nuclear_repulsion, overlap
!
! f = 1.d0/norm
! norm = 1.d0
! do i=1,N_det_ref
! norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s)
! enddo
! overlap = norm
! f = dsqrt(f*norm)
! do i=1,N_det_non_ref
! u_0(k) = rho_mrcc(i,1)*f
! overlap += u_0(k)*psi_non_ref_coef(i,1)
! enddo
!
! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
! print *, 'Energy of |(1+T)Psi_0> (normalized mu_i) : ', e_0 + nuclear_repulsion, overlap
!
! deallocate(u_0, keys_tmp)
!
!---------------
norm = 0.d0
double precision :: f
@ -971,6 +1083,7 @@ END_PROVIDER
dIj_unique(:size(X), s) = X(:)
end do
END_PROVIDER

2
plugins/mrcepa0/EZFIO.cfg
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@ -23,7 +23,7 @@ interface: ezfio
type: Threshold
doc: Threshold on the convergence of the dressed CI energy
interface: ezfio,provider,ocaml
default: 1.e-4
default: 5.e-5
[n_it_max_dressed_ci]
type: Strictly_positive_int

35
plugins/mrcepa0/dressing.irp.f
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@ -299,7 +299,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
delta_ii_(i_state,i_I) = 0.d0
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0*dIa_hla(i_state,k_sd)
enddo
endif
enddo
@ -554,7 +554,7 @@ END_PROVIDER
do k=1,N_det_non_ref
call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
! call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
delta_cas(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k)
!print *, Hjk * get_dij(psi_ref(1,1,i), psi_non_ref(1,1,k), N_int), Hki * get_dij(psi_ref(1,1,j), psi_non_ref(1,1,k), N_int)
@ -647,7 +647,7 @@ end function
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_, sortRefIdx(N_det_ref)
logical :: ok
double precision :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(1), HkI, ci_inv(1), dia_hla(1)
double precision :: contrib, HIIi, HJk, wall
double precision :: contrib, contrib2, HIIi, HJk, wall
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
integer(bit_kind) :: det_tmp(N_int, 2), made_hole(N_int,2), made_particle(N_int,2), myActive(N_int,2)
integer(bit_kind),allocatable :: sortRef(:,:,:)
@ -677,7 +677,7 @@ end function
delta_mrcepa0_ij(:,:,:) = 0d0
!$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii) &
!$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib) &
!$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib2) &
!$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active) &
!$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas) &
!$OMP shared(notf,i_state, sortRef, sortRefIdx, dij)
@ -720,16 +720,18 @@ end function
!$OMP ATOMIC
notf = notf+1
call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
!contrib = delta_cas(II, J, i_state) * HJk * lambda_mrcc(i_state, det_cepa0_idx(k))
! call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
contrib = delta_cas(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
!$OMP ATOMIC
delta_mrcepa0_ij(J, det_cepa0_idx(i), i_state) += contrib
if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
contrib2 = contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
!$OMP ATOMIC
delta_mrcepa0_ii(J,i_state) -= contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
delta_mrcepa0_ii(J,i_state) -= contrib2
else
contrib = contrib * 0.5d0
end if
!$OMP ATOMIC
delta_mrcepa0_ij(J, det_cepa0_idx(i), i_state) += contrib
end do kloop
end do
@ -753,7 +755,7 @@ END_PROVIDER
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_
logical :: ok
double precision :: phase_Ji, phase_Ik, phase_Ii
double precision :: contrib, delta_IJk, HJk, HIk, HIl
double precision :: contrib, contrib2, delta_IJk, HJk, HIk, HIl
integer, dimension(0:2,2,2) :: exc_Ik, exc_Ji, exc_Ii
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2)
integer, allocatable :: idx_sorted_bit(:)
@ -778,7 +780,7 @@ END_PROVIDER
!$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_sub_ij, delta_sub_ii) &
!$OMP private(i, J, k, degree, degree2, l, deg, ni) &
!$OMP private(p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_) &
!$OMP private(ok, phase_Ji, phase_Ik, phase_Ii, contrib, delta_IJk, HJk, HIk, HIl, exc_Ik, exc_Ji, exc_Ii) &
!$OMP private(ok, phase_Ji, phase_Ik, phase_Ii, contrib2, contrib, delta_IJk, HJk, HIk, HIl, exc_Ik, exc_Ji, exc_Ii) &
!$OMP private(det_tmp, det_tmp2, II, blok) &
!$OMP shared(idx_sorted_bit, N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef) &
!$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb)
@ -828,12 +830,15 @@ END_PROVIDER
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
if(ok) cycle
contrib = delta_IJk * HIl * lambda_mrcc(i_state,l)
if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
contrib2 = contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state)
!$OMP ATOMIC
delta_sub_ii(II,i_state) -= contrib2
else
contrib = contrib * 0.5d0
endif
!$OMP ATOMIC
delta_sub_ij(II, i, i_state) += contrib
if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
!$OMP ATOMIC
delta_sub_ii(II,i_state) -= contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state)
endif
end do
end do
end do