mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-16 04:31:32 +02:00
removed the systematic save of MOs in casscf
This commit is contained in:
parent
419ed79c49
commit
fbb946d8f4
@ -99,8 +99,8 @@ subroutine run
|
||||
|
||||
mo_coef = NewOrbs
|
||||
mo_occ = occnum
|
||||
call save_mos
|
||||
if(.not.converged)then
|
||||
call save_mos
|
||||
iteration += 1
|
||||
if(norm_grad_vec2.gt.0.01d0)then
|
||||
N_det = N_states
|
||||
|
@ -1,9 +1,9 @@
|
||||
BEGIN_PROVIDER [double precision, act_2_rdm_trans_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states,N_states)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2rdm_trans
|
||||
! act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate,jstate) = STATE SPECIFIC physicist notation for 2rdm_trans
|
||||
!
|
||||
! \sum_{\sigma,\sigma'}<Psi_{istate}| a^{\dagger}_{i \sigma} a^{\dagger}_{j \sigma'} a_{l \sigma'} a_{k \sigma} |Psi_{istate}>
|
||||
! \sum_{\sigma,\sigma'}<Psi_{istate}| a^{\dagger}_{i \sigma} a^{\dagger}_{j \sigma'} a_{l \sigma'} a_{k \sigma} |Psi_{jstate}>
|
||||
!
|
||||
! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act"
|
||||
!
|
||||
|
Loading…
Reference in New Issue
Block a user