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mrcc dressing on first column ; mrcc_stoch estimates energy from dressing

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Yann Garniron 2017-10-23 09:56:38 +02:00
parent 8803659492
commit b5b333904f
1 changed files with 32 additions and 16 deletions
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44
plugins/mrcepa0/dressing.irp.f
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@ -88,8 +88,9 @@ END_PROVIDER
integer, external :: omp_get_thread_num integer, external :: omp_get_thread_num
double precision :: coefs(N_det_non_ref), myCoef double precision :: coefs(N_det_non_ref), myCoef
integer :: n_in_teeth integer :: n_in_teeth
double precision :: curn, in_teeth_step, curlim, curnorm double precision :: contrib(N_states), curn, in_teeth_step, curlim, curnorm
contrib = 0d0
read(*,*) n_in_teeth read(*,*) n_in_teeth
!n_in_teeth = 2 !n_in_teeth = 2
in_teeth_step = 1d0 / dfloat(n_in_teeth) in_teeth_step = 1d0 / dfloat(n_in_teeth)
@ -151,7 +152,7 @@ END_PROVIDER
!$OMP PARALLEL DO default(none) schedule(dynamic) & !$OMP PARALLEL DO default(none) schedule(dynamic) &
!$OMP shared(psi_ref, psi_non_ref, hh_exists, pp_exists, N_int, hh_shortcut) & !$OMP shared(psi_ref, psi_non_ref, hh_exists, pp_exists, N_int, hh_shortcut) &
!$OMP shared(N_det_generators, coefs,N_det_non_ref, N_det_ref, delta_ii_mrcc_sto, delta_ij_mrcc_sto) & !$OMP shared(N_det_generators, coefs,N_det_non_ref, N_det_ref, delta_ii_mrcc_sto, delta_ij_mrcc_sto) &
!$OMP shared(psi_det_generators, delta_ii_s2_mrcc_sto, delta_ij_s2_mrcc_sto) & !$OMP shared(contrib,psi_det_generators, delta_ii_s2_mrcc_sto, delta_ij_s2_mrcc_sto) &
!$OMP private(i,j,curnorm,myCoef, h, n, mask, omask, buf, ok, iproc) !$OMP private(i,j,curnorm,myCoef, h, n, mask, omask, buf, ok, iproc)
do gen= 1,N_det_generators do gen= 1,N_det_generators
if(coefs(gen) == 0d0) cycle if(coefs(gen) == 0d0) cycle
@ -174,7 +175,7 @@ END_PROVIDER
n = n - 1 n = n - 1
if(n /= 0) then if(n /= 0) then
call mrcc_part_dress(delta_ij_mrcc_sto, delta_ii_mrcc_sto, delta_ij_s2_mrcc_sto, & call mrcc_part_dress(delta_ij_mrcc_sto, delta_ii_mrcc_sto, delta_ij_s2_mrcc_sto, &
delta_ii_s2_mrcc_sto, gen,n,buf,N_int,omask,myCoef) delta_ii_s2_mrcc_sto, gen,n,buf,N_int,omask,myCoef,contrib)
endif endif
end do end do
deallocate(buf) deallocate(buf)
@ -207,7 +208,9 @@ END_PROVIDER
logical :: ok logical :: ok
logical, external :: detEq logical, external :: detEq
integer, external :: omp_get_thread_num integer, external :: omp_get_thread_num
double precision :: contrib(N_states)
contrib = 0d0
delta_ij_mrcc = 0d0 delta_ij_mrcc = 0d0
delta_ii_mrcc = 0d0 delta_ii_mrcc = 0d0
delta_ij_s2_mrcc = 0d0 delta_ij_s2_mrcc = 0d0
@ -215,7 +218,7 @@ END_PROVIDER
PROVIDE dij PROVIDE dij
provide hh_shortcut psi_det_size! lambda_mrcc provide hh_shortcut psi_det_size! lambda_mrcc
!$OMP PARALLEL DO default(none) schedule(dynamic) & !$OMP PARALLEL DO default(none) schedule(dynamic) &
!$OMP shared(psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) & !$OMP shared(contrib,psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) &
!$OMP shared(N_det_non_ref, N_det_ref, delta_ii_mrcc, delta_ij_mrcc, delta_ii_s2_mrcc, delta_ij_s2_mrcc) & !$OMP shared(N_det_non_ref, N_det_ref, delta_ii_mrcc, delta_ij_mrcc, delta_ii_s2_mrcc, delta_ij_s2_mrcc) &
!$OMP private(h, n, mask, omask, buf, ok, iproc) !$OMP private(h, n, mask, omask, buf, ok, iproc)
do gen= 1, N_det_generators do gen= 1, N_det_generators
@ -236,7 +239,7 @@ END_PROVIDER
n = n - 1 n = n - 1
if(n /= 0) then if(n /= 0) then
call mrcc_part_dress(delta_ij_mrcc, delta_ii_mrcc, delta_ij_s2_mrcc, delta_ii_s2_mrcc, gen,n,buf,N_int,omask,1d0) call mrcc_part_dress(delta_ij_mrcc, delta_ii_mrcc, delta_ij_s2_mrcc, delta_ii_s2_mrcc, gen,n,buf,N_int,omask,1d0,contrib)
endif endif
end do end do
@ -252,7 +255,7 @@ END_PROVIDER
! end subroutine ! end subroutine
subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_generator,n_selected,det_buffer,Nint,key_mask,coef) subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_generator,n_selected,det_buffer,Nint,key_mask,coef,contrib)
use bitmasks use bitmasks
implicit none implicit none
@ -293,6 +296,8 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
!double precision, external :: get_dij, get_dij_index !double precision, external :: get_dij, get_dij_index
double precision :: Delta_E_inv(N_states) double precision :: Delta_E_inv(N_states)
double precision, intent(in) :: coef double precision, intent(in) :: coef
double precision, intent(inout) :: contrib(N_states)
double precision :: sdress, hdress
if (perturbative_triples) then if (perturbative_triples) then
PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat
@ -489,26 +494,37 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
enddo enddo
enddo enddo
do i_state=1,N_states do i_state=1,N_states
if(dabs(psi_ref_coef(i_I,i_state)).ge.1.d-3)then if(dabs(psi_ref_coef(1,i_state)).ge.1.d-3)then
do l_sd=1,idx_alpha(0) do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd) k_sd = idx_alpha(l_sd)
p1 = 1
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
!$OMP ATOMIC !$OMP ATOMIC
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd) contrib(i_state) += hdress * psi_ref_coef(p1, i_state) * psi_non_ref_coef(k_sd, i_state)
!$OMP ATOMIC !$OMP ATOMIC
delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd) delta_ij_(i_state,k_sd,p1) += hdress
!$OMP ATOMIC !$OMP ATOMIC
delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + dIa_sla(i_state,k_sd) !delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
delta_ii_(i_state,p1) -= hdress / psi_ref_coef(p1,i_state) * psi_non_ref_coef_transp(i_state,k_sd)
!$OMP ATOMIC !$OMP ATOMIC
delta_ii_s2_(i_state,i_I) = delta_ii_s2_(i_state,i_I) - dIa_sla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd) delta_ij_s2_(i_state,k_sd,p1) += sdress
!$OMP ATOMIC
!delta_ii_s2_(i_state,i_I) = delta_ii_s2_(i_state,i_I) - dIa_sla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
delta_ii_s2_(i_state,p1) -= sdress / psi_ref_coef(p1,i_state) * psi_non_ref_coef_transp(i_state,k_sd)
enddo enddo
else else
delta_ii_(i_state,i_I) = 0.d0 !stop "dress with coef < 1d-3"
delta_ii_(i_state,1) = 0.d0
do l_sd=1,idx_alpha(0) do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd) k_sd = idx_alpha(l_sd)
p1 = 1
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
!$OMP ATOMIC !$OMP ATOMIC
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0*dIa_hla(i_state,k_sd) delta_ij_(i_state,k_sd,p1) = delta_ij_(i_state,k_sd,p1) + 0.5d0*hdress
!$OMP ATOMIC !$OMP ATOMIC
delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + 0.5d0*dIa_sla(i_state,k_sd) delta_ij_s2_(i_state,k_sd,p1) = delta_ij_s2_(i_state,k_sd,p1) + 0.5d0*sdress
enddo enddo
endif endif
enddo enddo