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optimization of one-body TC-CASSCF gradients

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eginer 2023-08-10 17:26:33 +02:00
parent cc20c97eda
commit a15055e964
1 changed files with 12 additions and 18 deletions
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30
src/casscf_tc_bi/grad_dm.irp.f
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@ -93,17 +93,17 @@ subroutine gradvec_tc_it(i,t,res_l, res_r)
END_DOC
integer, intent(in) :: i,t
double precision, intent(out) :: res_l(0:3),res_r(0:3)
integer :: rr,r,ss,s,m
integer :: rr,r,ss,s,m,mm
double precision :: dm
res_r = 0.d0
do m = 1, mo_num
res_r(1) += mo_bi_ortho_tc_one_e(i,m) * tc_transition_matrix_mo(t,m,1,1) &
-mo_bi_ortho_tc_one_e(m,t) * tc_transition_matrix_mo(m,i,1,1)
enddo
res_l = 0.d0
do m = 1, mo_num
res_l(1) += mo_bi_ortho_tc_one_e(t,m) * tc_transition_matrix_mo(i,m,1,1) &
-mo_bi_ortho_tc_one_e(m,i) * tc_transition_matrix_mo(m,t,1,1)
res_r(1) += -2.d0 * mo_bi_ortho_tc_one_e(i,t)
res_l(1) += 2.D0 * mo_bi_ortho_tc_one_e(t,i)
do rr = 1, n_act_orb
r = list_act(rr)
res_r(1) += mo_bi_ortho_tc_one_e(i,r) * tc_transition_matrix_mo(t,r,1,1)
res_l(1) += -mo_bi_ortho_tc_one_e(r,i) * tc_transition_matrix_mo(r,t,1,1)
enddo
end
@ -123,16 +123,10 @@ subroutine gradvec_tc_ta(t,a,res_l, res_r)
double precision :: dm
res_r = 0.d0
res_l = 0.d0
! do rr = 1, n_act_orb
! r = list_act(rr)
! res_l(1) += mo_bi_ortho_tc_one_e(a,r) * tc_transition_matrix_mo(t,r,1,1)
! res_r(1) += -mo_bi_ortho_tc_one_e(r,a) * tc_transition_matrix_mo(r,t,1,1)
! enddo
do m = 1, mo_num
res_r(1) += mo_bi_ortho_tc_one_e(t,m) * tc_transition_matrix_mo(a,m,1,1) &
-mo_bi_ortho_tc_one_e(m,a) * tc_transition_matrix_mo(m,t,1,1)
res_l(1) += mo_bi_ortho_tc_one_e(a,m) * tc_transition_matrix_mo(t,m,1,1) &
-mo_bi_ortho_tc_one_e(m,t) * tc_transition_matrix_mo(m,a,1,1)
do rr = 1, n_act_orb
r = list_act(rr)
res_l(1) += mo_bi_ortho_tc_one_e(a,r) * tc_transition_matrix_mo(t,r,1,1)
res_r(1) += -mo_bi_ortho_tc_one_e(r,a) * tc_transition_matrix_mo(r,t,1,1)
enddo
end