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alpha = triple-quadruple

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This commit is contained in:
Yann Garniron 2016-05-04 18:23:05 +02:00
parent d019657001
commit a19543f6c7
2 changed files with 35 additions and 19 deletions
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9
plugins/mrcepa0/dressing_slave.irp.f
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@ -158,16 +158,11 @@ subroutine mrsc2_dressing_slave(thread,iproc)
i = komon(m)
!if(HP(1,i) + HP(1,k) <= 2 .and. HP(2,i) + HP(2,k) <= 2) cycle
hJi = h_(J,i)
hIi = h_(i_I,i)
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
if(.not. ok) cycle
if(HP(1,i) + HP(1,k) <= 2 .and. HP(2,i) + HP(2,k) <= 2) then
if(is_in_wavefunction(det_tmp, N_int)) cycle
! if(is_in_wavefunction(det_tmp, N_int)) cycle
cycle
end if
!if(isInCassd(det_tmp, N_int)) cycle

45
plugins/mrcepa0/mrcepa0_general.irp.f
View File

@ -71,19 +71,40 @@ subroutine run_pt2(N_st,energy)
threshold_selectors = 1.d0
threshold_generators = 0.999d0
N_det_generators = lambda_mrcc_pt2(0)
do i=1,N_det_generators
j = lambda_mrcc_pt2(i)
do k=1,N_int
psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
enddo
do k=1,N_st
psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
enddo
enddo
SOFT_TOUCH N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
! N_det_generators = lambda_mrcc_pt2(0)
! do i=1,N_det_generators
! j = lambda_mrcc_pt2(i)
! do k=1,N_int
! psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
! psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
! enddo
! do k=1,N_st
! psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
! enddo
! enddo
! SOFT_TOUCH N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
N_det_generators = lambda_mrcc_pt2(0) + N_det_cas
do i=1,N_det_cas
do k=1,N_int
psi_det_generators(k,1,i) = psi_ref(k,1,i)
psi_det_generators(k,2,i) = psi_ref(k,2,i)
enddo
do k=1,N_st
psi_coef_generators(i,k) = psi_ref_coef(i,k)
enddo
enddo
do i=N_det_cas+1,N_det_generators
j = lambda_mrcc_pt2(i - N_det_cas)
do k=1,N_int
psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
enddo
do k=1,N_st
psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
enddo
enddo
SOFT_TOUCH N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
call H_apply_mrcc_PT2(pt2, norm_pert, H_pert_diag, N_st)
print *, 'Final step'