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fixed generators problem for cisd in casscf

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This commit is contained in:
Emmanuel Giner LCT 2019-07-15 15:47:48 +02:00
parent e7834fa7c5
commit 33b38b5d78
3 changed files with 8 additions and 1 deletions
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4
src/casscf/cisd_routine.irp.f
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@ -6,6 +6,10 @@ subroutine cisd_scf_iteration(converged,iteration,energy,thr)
double precision, intent(out) :: energy double precision, intent(out) :: energy
converged = .False. converged = .False.
call only_act_bitmask call only_act_bitmask
N_det = N_det_generators
psi_coef = psi_coef_generators
psi_det = psi_det_generators
touch N_det psi_coef psi_det
call run_cisd call run_cisd
call change_orb_cisd(converged,iteration,energy,thr) call change_orb_cisd(converged,iteration,energy,thr)
end end

2
src/casscf/test_pert_2rdm.irp.f
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@ -2,7 +2,7 @@ program test_pert_2rdm
implicit none implicit none
read_wf = .True. read_wf = .True.
touch read_wf touch read_wf
call get_pert_2rdm !call get_pert_2rdm
integer :: i,j,k,l,ii,jj,kk,ll integer :: i,j,k,l,ii,jj,kk,ll
double precision :: accu , get_two_e_integral, integral double precision :: accu , get_two_e_integral, integral
accu = 0.d0 accu = 0.d0

3
src/determinants/h_apply.irp.f
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@ -182,6 +182,9 @@ subroutine copy_H_apply_buffer_to_wf
ASSERT (sum(popcnt(psi_det(:,2,i+N_det_old))) == elec_beta_num ) ASSERT (sum(popcnt(psi_det(:,2,i+N_det_old))) == elec_beta_num )
enddo enddo
do k=1,N_states do k=1,N_states
print*,"H_apply_buffer(j)%N_det",H_apply_buffer(j)%N_det
print*,'N_det_old = ',N_det_old
print*,'size(psi_coef,1)', size(psi_coef,1)
do i=1,H_apply_buffer(j)%N_det do i=1,H_apply_buffer(j)%N_det
psi_coef(i+N_det_old,k) = H_apply_buffer(j)%coef(i,k) psi_coef(i+N_det_old,k) = H_apply_buffer(j)%coef(i,k)
enddo enddo