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quantum_package/plugins/Hartree_Fock/Fock_matrix.irp.f

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BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num_align,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)]
implicit none
BEGIN_DOC
! Fock matrix on the MO basis.
! For open shells, the ROHF Fock Matrix is
!
! | F-K | F + K/2 | F |
! |---------------------------------|
! | F + K/2 | F | F - K/2 |
! |---------------------------------|
! | F | F - K/2 | F + K |
!
! F = 1/2 (Fa + Fb)
!
! K = Fb - Fa
!
END_DOC
integer :: i,j,n
if (elec_alpha_num == elec_beta_num) then
Fock_matrix_mo = Fock_matrix_alpha_mo
else
do j=1,elec_beta_num
! F-K
do i=1,elec_beta_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
- (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
enddo
! F+K/2
do i=elec_beta_num+1,elec_alpha_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
+ 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
enddo
! F
do i=elec_alpha_num+1, mo_tot_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
enddo
enddo
do j=elec_beta_num+1,elec_alpha_num
! F+K/2
do i=1,elec_beta_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
+ 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
enddo
! F
do i=elec_beta_num+1,elec_alpha_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
enddo
! F-K/2
do i=elec_alpha_num+1, mo_tot_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
- 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
enddo
enddo
do j=elec_alpha_num+1, mo_tot_num
! F
do i=1,elec_beta_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
enddo
! F-K/2
do i=elec_beta_num+1,elec_alpha_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
- 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
enddo
! F+K
do i=elec_alpha_num+1,mo_tot_num
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) &
+ (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
enddo
enddo
endif
do i = 1, mo_tot_num
Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_ao, (ao_num_align, ao_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_ao, (ao_num_align, ao_num) ]
implicit none
BEGIN_DOC
! Alpha Fock matrix in AO basis set
END_DOC
integer :: i,j
do j=1,ao_num
!DIR$ VECTOR ALIGNED
do i=1,ao_num
Fock_matrix_alpha_ao(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j)
Fock_matrix_beta_ao (i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_beta (i,j)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_alpha, (ao_num_align, ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_beta , (ao_num_align, ao_num) ]
use map_module
implicit none
BEGIN_DOC
! Alpha Fock matrix in AO basis set
END_DOC
integer :: i,j,k,l,k1,r,s
integer :: i0,j0,k0,l0
integer*8 :: p,q
double precision :: integral, c0, c1, c2
double precision :: ao_bielec_integral, local_threshold
double precision, allocatable :: ao_bi_elec_integral_alpha_tmp(:,:)
double precision, allocatable :: ao_bi_elec_integral_beta_tmp(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_beta_tmp
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_alpha_tmp
ao_bi_elec_integral_alpha = 0.d0
ao_bi_elec_integral_beta = 0.d0
if (do_direct_integrals) then
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s,i0,j0,k0,l0, &
!$OMP ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp, c0, c1, c2, &
!$OMP local_threshold)&
!$OMP SHARED(ao_num,ao_num_align,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
!$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, &
!$OMP ao_overlap_abs, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
allocate(keys(1), values(1))
allocate(ao_bi_elec_integral_alpha_tmp(ao_num_align,ao_num), &
ao_bi_elec_integral_beta_tmp(ao_num_align,ao_num))
ao_bi_elec_integral_alpha_tmp = 0.d0
ao_bi_elec_integral_beta_tmp = 0.d0
q = ao_num*ao_num*ao_num*ao_num
!$OMP DO SCHEDULE(dynamic)
do p=1_8,q
call bielec_integrals_index_reverse(kk,ii,ll,jj,p)
if ( (kk(1)>ao_num).or. &
(ii(1)>ao_num).or. &
(jj(1)>ao_num).or. &
(ll(1)>ao_num) ) then
cycle
endif
k = kk(1)
i = ii(1)
l = ll(1)
j = jj(1)
if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) &
< ao_integrals_threshold) then
cycle
endif
local_threshold = ao_bielec_integral_schwartz(k,l)*ao_bielec_integral_schwartz(i,j)
if (local_threshold < ao_integrals_threshold) then
cycle
endif
i0 = i
j0 = j
k0 = k
l0 = l
values(1) = 0.d0
local_threshold = ao_integrals_threshold/local_threshold
do k2=1,8
if (kk(k2)==0) then
cycle
endif
i = ii(k2)
j = jj(k2)
k = kk(k2)
l = ll(k2)
c0 = HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)
c1 = HF_density_matrix_ao_alpha(k,i)
c2 = HF_density_matrix_ao_beta(k,i)
if ( dabs(c0)+dabs(c1)+dabs(c2) < local_threshold) then
cycle
endif
if (values(1) == 0.d0) then
values(1) = ao_bielec_integral(k0,l0,i0,j0)
endif
integral = c0 * values(1)
ao_bi_elec_integral_alpha_tmp(i,j) += integral
ao_bi_elec_integral_beta_tmp (i,j) += integral
integral = values(1)
ao_bi_elec_integral_alpha_tmp(l,j) -= c1 * integral
ao_bi_elec_integral_beta_tmp (l,j) -= c2 * integral
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp
!$OMP END CRITICAL
!$OMP CRITICAL
ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp
!$OMP END CRITICAL
deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)
!$OMP END PARALLEL
else
PROVIDE ao_bielec_integrals_in_map
integer(omp_lock_kind) :: lck(ao_num)
integer*8 :: i8
integer :: ii(8), jj(8), kk(8), ll(8), k2
integer(cache_map_size_kind) :: n_elements_max, n_elements
integer(key_kind), allocatable :: keys(:)
double precision, allocatable :: values(:)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, &
!$OMP n_elements,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)&
!$OMP SHARED(ao_num,ao_num_align,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
!$OMP ao_integrals_map, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
allocate(keys(n_elements_max), values(n_elements_max))
allocate(ao_bi_elec_integral_alpha_tmp(ao_num_align,ao_num), &
ao_bi_elec_integral_beta_tmp(ao_num_align,ao_num))
ao_bi_elec_integral_alpha_tmp = 0.d0
ao_bi_elec_integral_beta_tmp = 0.d0
!$OMP DO SCHEDULE(dynamic)
do i8=0_8,ao_integrals_map%map_size
n_elements = n_elements_max
call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
do k1=1,n_elements
call bielec_integrals_index_reverse(kk,ii,ll,jj,keys(k1))
do k2=1,8
if (kk(k2)==0) then
cycle
endif
i = ii(k2)
j = jj(k2)
k = kk(k2)
l = ll(k2)
integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * values(k1)
ao_bi_elec_integral_alpha_tmp(i,j) += integral
ao_bi_elec_integral_beta_tmp (i,j) += integral
integral = values(k1)
ao_bi_elec_integral_alpha_tmp(l,j) -= HF_density_matrix_ao_alpha(k,i) * integral
ao_bi_elec_integral_beta_tmp (l,j) -= HF_density_matrix_ao_beta (k,i) * integral
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp
!$OMP END CRITICAL
!$OMP CRITICAL
ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp
!$OMP END CRITICAL
deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)
!$OMP END PARALLEL
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_mo, (mo_tot_num_align,mo_tot_num) ]
implicit none
BEGIN_DOC
! Fock matrix on the MO basis
END_DOC
double precision, allocatable :: T(:,:)
allocate ( T(ao_num_align,mo_tot_num) )
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
1.d0, Fock_matrix_alpha_ao,size(Fock_matrix_alpha_ao,1), &
mo_coef, size(mo_coef,1), &
0.d0, T, ao_num_align)
call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, &
1.d0, mo_coef,size(mo_coef,1), &
T, size(T,1), &
0.d0, Fock_matrix_alpha_mo, mo_tot_num_align)
deallocate(T)
END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num_align,mo_tot_num) ]
implicit none
BEGIN_DOC
! Fock matrix on the MO basis
END_DOC
double precision, allocatable :: T(:,:)
allocate ( T(ao_num_align,mo_tot_num) )
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
1.d0, Fock_matrix_beta_ao,size(Fock_matrix_beta_ao,1), &
mo_coef, size(mo_coef,1), &
0.d0, T, ao_num_align)
call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, &
1.d0, mo_coef,size(mo_coef,1), &
T, size(T,1), &
0.d0, Fock_matrix_beta_mo, mo_tot_num_align)
deallocate(T)
END_PROVIDER
BEGIN_PROVIDER [ double precision, HF_energy ]
implicit none
BEGIN_DOC
! Hartree-Fock energy
END_DOC
HF_energy = nuclear_repulsion
integer :: i,j
do j=1,ao_num
do i=1,ao_num
HF_energy += 0.5d0 * ( &
(ao_mono_elec_integral(i,j) + Fock_matrix_alpha_ao(i,j) ) * HF_density_matrix_ao_alpha(i,j) +&
(ao_mono_elec_integral(i,j) + Fock_matrix_beta_ao (i,j) ) * HF_density_matrix_ao_beta (i,j) )
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]
implicit none
BEGIN_DOC
! Fock matrix in AO basis set
END_DOC
if ( (elec_alpha_num == elec_beta_num).and. &
(level_shift == 0.) ) &
then
integer :: i,j
do j=1,ao_num
!DIR$ VECTOR ALIGNED
do i=1,ao_num_align
Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j)
enddo
enddo
else
double precision, allocatable :: T(:,:), M(:,:)
integer :: ierr
! F_ao = S C F_mo C^t S
allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num),stat=ierr)
if (ierr /=0 ) then
print *, irp_here, ' : allocation failed'
endif
! ao_overlap (ao_num,ao_num) . mo_coef (ao_num,mo_tot_num)
! -> M(ao_num,mo_tot_num)
call dgemm('N','N', ao_num,mo_tot_num,ao_num, 1.d0, &
ao_overlap, size(ao_overlap,1), &
mo_coef, size(mo_coef,1), &
0.d0, &
M, size(M,1))
! M(ao_num,mo_tot_num) . Fock_matrix_mo (mo_tot_num,mo_tot_num)
! -> T(ao_num,mo_tot_num)
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
M, size(M,1), &
Fock_matrix_mo, size(Fock_matrix_mo,1), &
0.d0, &
T, size(T,1))
! T(ao_num,mo_tot_num) . mo_coef^T (mo_tot_num,ao_num)
! -> M(ao_num,ao_num)
call dgemm('N','T', ao_num,ao_num,mo_tot_num, 1.d0, &
T, size(T,1), &
mo_coef, size(mo_coef,1), &
0.d0, &
M, size(M,1))
! M(ao_num,ao_num) . ao_overlap (ao_num,ao_num)
! -> Fock_matrix_ao(ao_num,ao_num)
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
M, size(M,1), &
ao_overlap, size(ao_overlap,1), &
0.d0, &
Fock_matrix_ao, size(Fock_matrix_ao,1))
deallocate(T)
endif
END_PROVIDER
subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO)
implicit none
integer, intent(in) :: LDFMO ! size(FMO,1)
integer, intent(in) :: LDFAO ! size(FAO,1)
double precision, intent(in) :: FMO(LDFMO,*)
double precision, intent(out) :: FAO(LDFAO,*)
double precision, allocatable :: T(:,:), M(:,:)
integer :: ierr
! F_ao = S C F_mo C^t S
allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num),stat=ierr)
if (ierr /=0 ) then
print *, irp_here, ' : allocation failed'
endif
! ao_overlap (ao_num,ao_num) . mo_coef (ao_num,mo_tot_num)
! -> M(ao_num,mo_tot_num)
call dgemm('N','N', ao_num,mo_tot_num,ao_num, 1.d0, &
ao_overlap, size(ao_overlap,1), &
mo_coef, size(mo_coef,1), &
0.d0, &
M, size(M,1))
! M(ao_num,mo_tot_num) . FMO (mo_tot_num,mo_tot_num)
! -> T(ao_num,mo_tot_num)
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
M, size(M,1), &
FMO, size(FMO,1), &
0.d0, &
T, size(T,1))
! T(ao_num,mo_tot_num) . mo_coef^T (mo_tot_num,ao_num)
! -> M(ao_num,ao_num)
call dgemm('N','T', ao_num,ao_num,mo_tot_num, 1.d0, &
T, size(T,1), &
mo_coef, size(mo_coef,1), &
0.d0, &
M, size(M,1))
! M(ao_num,ao_num) . ao_overlap (ao_num,ao_num)
! -> Fock_matrix_ao(ao_num,ao_num)
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
M, size(M,1), &
ao_overlap, size(ao_overlap,1), &
0.d0, &
FAO, size(FAO,1))
deallocate(T,M)
end
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