LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00
Code Releases Activity

removed the systematic save of MOs in casscf

Browse Source
This commit is contained in:
eginer 2024-02-15 16:46:05 +01:00
parent 419ed79c49
commit fbb946d8f4
2 changed files with 3 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/casscf_cipsi/casscf.irp.f
View File

@ -99,8 +99,8 @@ subroutine run
mo_coef = NewOrbs mo_coef = NewOrbs
mo_occ = occnum mo_occ = occnum
call save_mos
if(.not.converged)then if(.not.converged)then
call save_mos
iteration += 1 iteration += 1
if(norm_grad_vec2.gt.0.01d0)then if(norm_grad_vec2.gt.0.01d0)then
N_det = N_states N_det = N_states

4
src/two_body_rdm/act_2_transition_rdm.irp.f
View File

@ -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)] 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 implicit none
BEGIN_DOC 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" ! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act"
! !