mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-01 19:05:29 +02:00
264 lines
8.6 KiB
Fortran
264 lines
8.6 KiB
Fortran
BEGIN_PROVIDER [real*8, gradvec_tc_r, (0:3,nMonoEx)]
|
|
&BEGIN_PROVIDER [real*8, gradvec_tc_l, (0:3,nMonoEx)]
|
|
BEGIN_DOC
|
|
! gradvec_tc_r(0:3,i) = <Chi_0| H E_q^p(i) |Phi_0>
|
|
!
|
|
! gradvec_tc_l(0:3,i) = <Chi_0| E_p^q(i) H |Phi_0>
|
|
!
|
|
! where the indices "i" corresponds to E_q^p(i)
|
|
!
|
|
! i = mat_idx_c_a(q,p)
|
|
!
|
|
! and gradvec_tc_r/l(0) = full matrix element
|
|
!
|
|
! gradvec_tc_r/l(1) = one-body part
|
|
|
|
! gradvec_tc_r/l(2) = two-body part
|
|
|
|
! gradvec_tc_r/l(3) = three-body part
|
|
END_DOC
|
|
implicit none
|
|
integer :: ii,tt,aa,indx
|
|
integer :: i,t,a,fff
|
|
double precision :: res_l(0:3), res_r(0:3)
|
|
gradvec_tc_l = 0.d0
|
|
gradvec_tc_r = 0.d0
|
|
! computing the core/inactive --> virtual orbitals gradients
|
|
do i=1,n_core_inact_orb
|
|
ii=list_core_inact(i)
|
|
do t=1,n_act_orb
|
|
tt=list_act(t)
|
|
indx = mat_idx_c_a(i,t)
|
|
call gradvec_tc_it(ii,tt,res_l,res_r)
|
|
do fff = 0,3
|
|
gradvec_tc_l(fff,indx)=res_l(fff)
|
|
gradvec_tc_r(fff,indx)=res_r(fff)
|
|
enddo
|
|
end do
|
|
end do
|
|
|
|
do i=1,n_core_inact_orb
|
|
ii=list_core_inact(i)
|
|
do a=1,n_virt_orb
|
|
indx = mat_idx_c_v(i,a)
|
|
aa=list_virt(a)
|
|
call gradvec_tc_ia(ii,aa,res_l,res_r)
|
|
do fff = 0,3
|
|
gradvec_tc_l(fff,indx)=res_l(fff)
|
|
gradvec_tc_r(fff,indx)=res_r(fff)
|
|
enddo
|
|
end do
|
|
end do
|
|
|
|
! print*,'DM grad'
|
|
do t=1,n_act_orb
|
|
tt=list_act(t)
|
|
do a=1,n_virt_orb
|
|
aa=list_virt(a)
|
|
indx = mat_idx_a_v(t,a)
|
|
! print*,indx,t,a
|
|
call gradvec_tc_ta(tt,aa,res_l, res_r)
|
|
do fff = 0,3
|
|
gradvec_tc_l(fff,indx)=res_l(fff)
|
|
gradvec_tc_r(fff,indx)=res_r(fff)
|
|
enddo
|
|
end do
|
|
end do
|
|
END_PROVIDER
|
|
|
|
subroutine gradvec_tc_ia(i,a,res_l, res_r)
|
|
implicit none
|
|
BEGIN_DOC
|
|
! doubly occupied --> virtual TC gradient
|
|
!
|
|
! Corresponds to res_r = <X0|H E_i^a|Phi_0>,
|
|
!
|
|
! res_l = <X0|E_a^i H|Phi_0>
|
|
END_DOC
|
|
integer, intent(in) :: i,a
|
|
double precision, intent(out) :: res_l(0:3), res_r(0:3)
|
|
res_l = 0.d0
|
|
res_r = 0.d0
|
|
res_l(1) = -2 * mo_bi_ortho_tc_one_e(a,i)
|
|
res_r(1) = -2 * mo_bi_ortho_tc_one_e(i,a)
|
|
integer :: j,t,r,jj,tt,rr
|
|
do jj = 1, n_core_inact_orb
|
|
j = list_core_inact(jj)
|
|
res_r(2) += -2.d0 * ( 2.d0 * mo_bi_ortho_tc_two_e(j,i,j,a) - mo_bi_ortho_tc_two_e(i,j,j,a))
|
|
res_l(2) -= -2.d0 * ( 2.d0 * mo_bi_ortho_tc_two_e(j,a,j,i) - mo_bi_ortho_tc_two_e(j,a,i,j))
|
|
enddo
|
|
do tt = 1, n_act_orb
|
|
t = list_act(tt)
|
|
do rr = 1, n_act_orb
|
|
r = list_act(rr)
|
|
res_r(2) += -0.5d0 * ( &
|
|
tc_transition_matrix_mo(r,t,1,1) *(2.d0 * mo_bi_ortho_tc_two_e(r,i,t,a) - mo_bi_ortho_tc_two_e(i,r,t,a)) &
|
|
+tc_transition_matrix_mo(t,r,1,1) *(2.d0 * mo_bi_ortho_tc_two_e(t,i,r,a) - mo_bi_ortho_tc_two_e(i,t,r,a)) &
|
|
)
|
|
res_l(2) -= -0.5d0 * ( &
|
|
tc_transition_matrix_mo(t,r,1,1) *(2.d0 * mo_bi_ortho_tc_two_e(t,a,r,i) - mo_bi_ortho_tc_two_e(t,a,i,r)) &
|
|
+tc_transition_matrix_mo(r,t,1,1) *(2.d0 * mo_bi_ortho_tc_two_e(r,a,t,i) - mo_bi_ortho_tc_two_e(r,a,i,t)) &
|
|
)
|
|
enddo
|
|
enddo
|
|
res_r(0) = res_r(1) + res_r(2) + res_r(3)
|
|
res_l(0) = res_l(1) + res_l(2) + res_l(3)
|
|
end
|
|
|
|
subroutine gradvec_tc_it(i,t,res_l, res_r)
|
|
implicit none
|
|
BEGIN_DOC
|
|
! doubly occupied --> active TC gradient
|
|
!
|
|
! Corresponds to res_r = <X0|H E_i^t|Phi_0>
|
|
!
|
|
! res_l = <X0|E_t^i H |Phi_0>
|
|
END_DOC
|
|
integer, intent(in) :: i,t
|
|
double precision, intent(out) :: res_l(0:3),res_r(0:3)
|
|
integer :: rr,r,j,jj,u,uu,v,vv
|
|
res_r = 0.d0
|
|
res_l = 0.d0
|
|
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
|
|
|
|
do jj = 1, n_core_inact_orb
|
|
j = list_core_inact(jj)
|
|
res_r(2) += -2.d0 * (2d0 * mo_bi_ortho_tc_two_e(i,j,t,j) - mo_bi_ortho_tc_two_e(j,i,t,j))
|
|
res_l(2) -= -2.d0 * (2d0 * mo_bi_ortho_tc_two_e(t,j,i,j) - mo_bi_ortho_tc_two_e(t,j,j,i))
|
|
do rr = 1, n_act_orb
|
|
r = list_act(rr)
|
|
res_r(2) += tc_transition_matrix_mo(t,r,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(i,j,r,j) - mo_bi_ortho_tc_two_e(i,j,j,r))
|
|
res_l(2) -= tc_transition_matrix_mo(r,t,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(r,j,i,j) - mo_bi_ortho_tc_two_e(j,r,j,i))
|
|
enddo
|
|
enddo
|
|
do rr = 1, n_act_orb
|
|
r = list_act(rr)
|
|
do uu = 1, n_act_orb
|
|
u = list_act(uu)
|
|
res_r(2) += -0.5d0 * ( &
|
|
tc_transition_matrix_mo(u,r,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(u,i,r,t) - mo_bi_ortho_tc_two_e(u,i,t,r)) &
|
|
+ tc_transition_matrix_mo(r,u,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(i,r,t,u) - mo_bi_ortho_tc_two_e(i,r,u,t)) &
|
|
)
|
|
res_l(2) -= -0.5d0 * ( &
|
|
tc_transition_matrix_mo(r,u,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(r,t,u,i) - mo_bi_ortho_tc_two_e(t,r,u,i)) &
|
|
+ tc_transition_matrix_mo(u,r,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(t,u,i,r) - mo_bi_ortho_tc_two_e(u,t,i,r)) &
|
|
)
|
|
do vv = 1, n_act_orb
|
|
v = list_act(vv)
|
|
res_r(2) += 0.5d0 * ( &
|
|
mo_bi_ortho_tc_two_e(i,r,v,u) * tc_two_rdm(t,r,v,u) + mo_bi_ortho_tc_two_e(r,i,v,u) * tc_two_rdm(r,t,v,u) )
|
|
res_l(2) -= 0.5d0 * ( &
|
|
mo_bi_ortho_tc_two_e(v,u,i,r) * tc_two_rdm(v,u,t,r) + mo_bi_ortho_tc_two_e(v,u,r,i) * tc_two_rdm(v,u,r,t) )
|
|
enddo
|
|
enddo
|
|
enddo
|
|
res_r(0) = res_r(1) + res_r(2) + res_r(3)
|
|
res_l(0) = res_l(1) + res_l(2) + res_l(3)
|
|
end
|
|
|
|
subroutine gradvec_tc_ta(t,a,res_l, res_r)
|
|
implicit none
|
|
BEGIN_DOC
|
|
! active --> virtual TC gradient
|
|
!
|
|
! Corresponds to res_r = <X0|H E_t^a|Phi_0>
|
|
!
|
|
! res_l = <X0|E_a^t H |Phi_0>
|
|
END_DOC
|
|
integer, intent(in) :: t,a
|
|
double precision, intent(out) :: res_l(0:3),res_r(0:3)
|
|
integer :: rr,r,j,jj,u,uu,v,vv
|
|
double precision :: res_r_inact_test, res_r_act_test
|
|
double precision :: res_l_inact_test, res_l_act_test
|
|
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
|
|
|
|
res_r_inact_test = 0.d0
|
|
res_l_inact_test = 0.d0
|
|
do jj = 1, n_core_inact_orb
|
|
j = list_core_inact(jj)
|
|
do rr = 1, n_act_orb
|
|
r = list_act(rr)
|
|
res_r_inact_test += -tc_transition_matrix_mo(r,t,1,1) * &
|
|
(2.d0 * mo_bi_ortho_tc_two_e(r,j,a,j) - mo_bi_ortho_tc_two_e(r,j,j,a))
|
|
res_l_inact_test -= -tc_transition_matrix_mo(t,r,1,1) * &
|
|
(2.d0 * mo_bi_ortho_tc_two_e(a,j,r,j) - mo_bi_ortho_tc_two_e(j,a,r,j))
|
|
enddo
|
|
enddo
|
|
res_r_act_test = 0.d0
|
|
res_l_act_test = 0.d0
|
|
do rr = 1, n_act_orb
|
|
r = list_act(rr)
|
|
do vv = 1, n_act_orb
|
|
v = list_act(vv)
|
|
do uu = 1, n_act_orb
|
|
u = list_act(uu)
|
|
res_r_act_test += - (mo_bi_ortho_tc_two_e(v,r,u,a) * tc_two_rdm(r,v,t,u) &
|
|
+mo_bi_ortho_tc_two_e(v,r,a,u) * tc_two_rdm(r,v,u,t))
|
|
res_l_act_test -= - (mo_bi_ortho_tc_two_e(u,a,v,r) * tc_two_rdm(t,u,r,v) &
|
|
+mo_bi_ortho_tc_two_e(a,u,v,r) * tc_two_rdm(u,t,r,v))
|
|
enddo
|
|
enddo
|
|
enddo
|
|
res_r_act_test *= 0.5d0
|
|
res_l_act_test *= 0.5d0
|
|
res_r(2) = res_r_inact_test + res_r_act_test
|
|
res_l(2) = res_l_inact_test + res_l_act_test
|
|
|
|
integer :: m,x,y
|
|
double precision :: res_r_inact, res_r_act
|
|
if(.False.)then
|
|
! test quantities
|
|
res_r_inact = 0.d0
|
|
res_r_act = 0.d0
|
|
do m = 1, mo_num
|
|
do x = 1, mo_num
|
|
do jj = 1, n_core_inact_orb
|
|
j = list_core_inact(jj)
|
|
res_r_inact += 0.5d0 * mo_bi_ortho_tc_two_e(t,j,m,x) * tc_two_rdm(a,j,m,x) &
|
|
-0.5d0 * mo_bi_ortho_tc_two_e(m,j,a,x) * tc_two_rdm(m,j,t,x) &
|
|
+0.5d0 * mo_bi_ortho_tc_two_e(j,t,m,x) * tc_two_rdm(j,a,m,x) &
|
|
-0.5d0 * mo_bi_ortho_tc_two_e(x,j,m,a) * tc_two_rdm(x,j,m,t)
|
|
enddo
|
|
do rr = 1, n_act_orb
|
|
r = list_act(rr)
|
|
res_r_act += 0.5d0 * mo_bi_ortho_tc_two_e(t,r,m,x) * tc_two_rdm(a,r,m,x) &
|
|
-0.5d0 * mo_bi_ortho_tc_two_e(m,r,a,x) * tc_two_rdm(m,r,t,x) &
|
|
+0.5d0 * mo_bi_ortho_tc_two_e(r,t,m,x) * tc_two_rdm(r,a,m,x) &
|
|
-0.5d0 * mo_bi_ortho_tc_two_e(x,r,m,a) * tc_two_rdm(x,r,m,t)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
if(dabs(res_r_inact).gt.1.d-12)then
|
|
if(dabs(res_r_inact_test - res_r_inact).gt.1.d-10)then
|
|
print*,'inact'
|
|
print*,'t,a',t,a
|
|
print*,res_r_inact_test , res_r_inact, dabs(res_r_inact_test - res_r_inact)
|
|
endif
|
|
endif
|
|
if(dabs(res_r_act).gt.1.d-12)then
|
|
if(dabs(res_r_act_test - res_r_act).gt.1.d-10)then
|
|
print*,'act'
|
|
print*,'t,a',t,a
|
|
print*,res_r_act_test , res_r_act, dabs(res_r_act_test - res_r_act)
|
|
endif
|
|
endif
|
|
endif
|
|
|
|
res_r(0) = res_r(1) + res_r(2) + res_r(3)
|
|
res_l(0) = res_l(1) + res_l(2) + res_l(3)
|
|
|
|
end
|