mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-30 15:15:38 +01:00
288 lines
8.9 KiB
Fortran
288 lines
8.9 KiB
Fortran
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, two_e_vartc_integral_alpha, (ao_num, ao_num)]
|
|
&BEGIN_PROVIDER [ double precision, two_e_vartc_integral_beta , (ao_num, ao_num)]
|
|
|
|
implicit none
|
|
integer :: i, j, k, l
|
|
double precision :: density, density_a, density_b, I_coul, I_kjli
|
|
double precision :: t0, t1
|
|
double precision, allocatable :: tmp_a(:,:), tmp_b(:,:)
|
|
|
|
two_e_vartc_integral_alpha = 0.d0
|
|
two_e_vartc_integral_beta = 0.d0
|
|
|
|
!$OMP PARALLEL DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i, j, k, l, density_a, density_b, density, tmp_a, tmp_b, I_coul, I_kjli) &
|
|
!$OMP SHARED (ao_num, TCSCF_density_matrix_ao_alpha, TCSCF_density_matrix_ao_beta, ao_two_e_tc_tot, &
|
|
!$OMP two_e_vartc_integral_alpha, two_e_vartc_integral_beta)
|
|
|
|
allocate(tmp_a(ao_num,ao_num), tmp_b(ao_num,ao_num))
|
|
tmp_a = 0.d0
|
|
tmp_b = 0.d0
|
|
|
|
!$OMP DO
|
|
do j = 1, ao_num
|
|
do l = 1, ao_num
|
|
density_a = TCSCF_density_matrix_ao_alpha(l,j)
|
|
density_b = TCSCF_density_matrix_ao_beta (l,j)
|
|
density = density_a + density_b
|
|
do i = 1, ao_num
|
|
do k = 1, ao_num
|
|
|
|
I_coul = density * ao_two_e_tc_tot(k,i,l,j)
|
|
I_kjli = ao_two_e_tc_tot(k,j,l,i)
|
|
|
|
tmp_a(k,i) += I_coul - density_a * I_kjli
|
|
tmp_b(k,i) += I_coul - density_b * I_kjli
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
|
|
!$OMP CRITICAL
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
two_e_vartc_integral_alpha(j,i) += tmp_a(j,i)
|
|
two_e_vartc_integral_beta (j,i) += tmp_b(j,i)
|
|
enddo
|
|
enddo
|
|
!$OMP END CRITICAL
|
|
|
|
deallocate(tmp_a, tmp_b)
|
|
!$OMP END PARALLEL
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_ao_alpha, (ao_num, ao_num)]
|
|
|
|
implicit none
|
|
|
|
Fock_matrix_vartc_ao_alpha = ao_one_e_integrals_tc_tot + two_e_vartc_integral_alpha
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_ao_beta, (ao_num, ao_num)]
|
|
|
|
implicit none
|
|
|
|
Fock_matrix_vartc_ao_beta = ao_one_e_integrals_tc_tot + two_e_vartc_integral_beta
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_mo_alpha, (mo_num, mo_num) ]
|
|
|
|
implicit none
|
|
|
|
call ao_to_mo_bi_ortho( Fock_matrix_vartc_ao_alpha, size(Fock_matrix_vartc_ao_alpha, 1) &
|
|
, Fock_matrix_vartc_mo_alpha, size(Fock_matrix_vartc_mo_alpha, 1) )
|
|
if(three_body_h_tc) then
|
|
Fock_matrix_vartc_mo_alpha += fock_3e_uhf_mo_a
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_mo_beta, (mo_num,mo_num) ]
|
|
|
|
implicit none
|
|
|
|
call ao_to_mo_bi_ortho( Fock_matrix_vartc_ao_beta, size(Fock_matrix_vartc_ao_beta, 1) &
|
|
, Fock_matrix_vartc_mo_beta, size(Fock_matrix_vartc_mo_beta, 1) )
|
|
if(three_body_h_tc) then
|
|
Fock_matrix_vartc_mo_beta += fock_3e_uhf_mo_b
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, grad_vartc]
|
|
|
|
implicit none
|
|
integer :: i, k
|
|
double precision :: grad_left, grad_right
|
|
|
|
grad_left = 0.d0
|
|
grad_right = 0.d0
|
|
|
|
do i = 1, elec_beta_num ! doc --> SOMO
|
|
do k = elec_beta_num+1, elec_alpha_num
|
|
grad_left = max(grad_left , dabs(Fock_matrix_vartc_mo_tot(k,i)))
|
|
grad_right = max(grad_right, dabs(Fock_matrix_vartc_mo_tot(i,k)))
|
|
enddo
|
|
enddo
|
|
|
|
do i = 1, elec_beta_num ! doc --> virt
|
|
do k = elec_alpha_num+1, mo_num
|
|
grad_left = max(grad_left , dabs(Fock_matrix_vartc_mo_tot(k,i)))
|
|
grad_right = max(grad_right, dabs(Fock_matrix_vartc_mo_tot(i,k)))
|
|
enddo
|
|
enddo
|
|
|
|
do i = elec_beta_num+1, elec_alpha_num ! SOMO --> virt
|
|
do k = elec_alpha_num+1, mo_num
|
|
grad_left = max(grad_left , dabs(Fock_matrix_vartc_mo_tot(k,i)))
|
|
grad_right = max(grad_right, dabs(Fock_matrix_vartc_mo_tot(i,k)))
|
|
enddo
|
|
enddo
|
|
|
|
grad_vartc = grad_left + grad_right
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_ao_tot, (ao_num, ao_num) ]
|
|
|
|
implicit none
|
|
|
|
call mo_to_ao_bi_ortho( Fock_matrix_vartc_mo_tot, size(Fock_matrix_vartc_mo_tot, 1) &
|
|
, Fock_matrix_vartc_ao_tot, size(Fock_matrix_vartc_ao_tot, 1) )
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_mo_tot, (mo_num,mo_num) ]
|
|
&BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_diag_mo_tot, (mo_num)]
|
|
|
|
implicit none
|
|
integer :: i, j, n
|
|
|
|
if(elec_alpha_num == elec_beta_num) then
|
|
Fock_matrix_vartc_mo_tot = Fock_matrix_vartc_mo_alpha
|
|
else
|
|
|
|
do j = 1, elec_beta_num
|
|
! F-K
|
|
do i = 1, elec_beta_num !CC
|
|
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
|
|
- (Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
|
|
enddo
|
|
! F+K/2
|
|
do i = elec_beta_num+1, elec_alpha_num !CA
|
|
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
|
|
+ 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
|
|
enddo
|
|
! F
|
|
do i = elec_alpha_num+1, mo_num !CV
|
|
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))
|
|
enddo
|
|
enddo
|
|
|
|
do j = elec_beta_num+1, elec_alpha_num
|
|
! F+K/2
|
|
do i = 1, elec_beta_num !AC
|
|
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
|
|
+ 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
|
|
enddo
|
|
! F
|
|
do i = elec_beta_num+1, elec_alpha_num !AA
|
|
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))
|
|
enddo
|
|
! F-K/2
|
|
do i = elec_alpha_num+1, mo_num !AV
|
|
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
|
|
- 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
|
|
enddo
|
|
enddo
|
|
|
|
do j = elec_alpha_num+1, mo_num
|
|
! F
|
|
do i = 1, elec_beta_num !VC
|
|
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))
|
|
enddo
|
|
! F-K/2
|
|
do i = elec_beta_num+1, elec_alpha_num !VA
|
|
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
|
|
- 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
|
|
enddo
|
|
! F+K
|
|
do i = elec_alpha_num+1, mo_num !VV
|
|
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j)) &
|
|
+ (Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
|
|
enddo
|
|
enddo
|
|
if(three_body_h_tc)then
|
|
! C-O
|
|
do j = 1, elec_beta_num
|
|
do i = elec_beta_num+1, elec_alpha_num
|
|
Fock_matrix_vartc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
|
|
Fock_matrix_vartc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
|
|
enddo
|
|
enddo
|
|
! C-V
|
|
do j = 1, elec_beta_num
|
|
do i = elec_alpha_num+1, mo_num
|
|
Fock_matrix_vartc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
|
|
Fock_matrix_vartc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
|
|
enddo
|
|
enddo
|
|
! O-V
|
|
do j = elec_beta_num+1, elec_alpha_num
|
|
do i = elec_alpha_num+1, mo_num
|
|
Fock_matrix_vartc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
|
|
Fock_matrix_vartc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
|
|
enddo
|
|
enddo
|
|
endif
|
|
|
|
endif
|
|
|
|
do i = 1, mo_num
|
|
Fock_matrix_vartc_diag_mo_tot(i) = Fock_matrix_vartc_mo_tot(i,i)
|
|
enddo
|
|
|
|
if(frozen_orb_scf)then
|
|
integer :: iorb, jorb
|
|
do i = 1, n_core_orb
|
|
iorb = list_core(i)
|
|
do j = 1, n_act_orb
|
|
jorb = list_act(j)
|
|
Fock_matrix_vartc_mo_tot(iorb,jorb) = 0.d0
|
|
Fock_matrix_vartc_mo_tot(jorb,iorb) = 0.d0
|
|
enddo
|
|
enddo
|
|
endif
|
|
|
|
if(no_oa_or_av_opt)then
|
|
do i = 1, n_act_orb
|
|
iorb = list_act(i)
|
|
do j = 1, n_inact_orb
|
|
jorb = list_inact(j)
|
|
Fock_matrix_vartc_mo_tot(iorb,jorb) = 0.d0
|
|
Fock_matrix_vartc_mo_tot(jorb,iorb) = 0.d0
|
|
enddo
|
|
do j = 1, n_virt_orb
|
|
jorb = list_virt(j)
|
|
Fock_matrix_vartc_mo_tot(iorb,jorb) = 0.d0
|
|
Fock_matrix_vartc_mo_tot(jorb,iorb) = 0.d0
|
|
enddo
|
|
do j = 1, n_core_orb
|
|
jorb = list_core(j)
|
|
Fock_matrix_vartc_mo_tot(iorb,jorb) = 0.d0
|
|
Fock_matrix_vartc_mo_tot(jorb,iorb) = 0.d0
|
|
enddo
|
|
enddo
|
|
endif
|
|
|
|
!call check_sym(Fock_matrix_vartc_mo_tot, mo_num)
|
|
!do i = 1, mo_num
|
|
! write(*,'(100(F15.8, I4))') Fock_matrix_vartc_mo_tot(i,:)
|
|
!enddo
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|