diff --git a/src/hartree_fock/fock_matrix_hf_complex.irp.f b/src/hartree_fock/fock_matrix_hf_complex.irp.f index 0a432850..5a19141b 100644 --- a/src/hartree_fock/fock_matrix_hf_complex.irp.f +++ b/src/hartree_fock/fock_matrix_hf_complex.irp.f @@ -11,27 +11,31 @@ 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 :: integral, c0 double precision :: ao_two_e_integral, local_threshold double precision, allocatable :: ao_two_e_integral_alpha_tmp(:,:) double precision, allocatable :: ao_two_e_integral_beta_tmp(:,:) - ao_two_e_integral_alpha = 0.d0 - ao_two_e_integral_beta = 0.d0 + ao_two_e_integral_alpha_complex = (0.d0,0.d0) + ao_two_e_integral_beta_complex = (0.d0,0.d0) PROVIDE ao_two_e_integrals_in_map integer(omp_lock_kind) :: lck(ao_num) integer(map_size_kind) :: i8 - integer :: ii(8), jj(8), kk(8), ll(8), k2 + integer :: ii(4), jj(4), kk(4), ll(4), k2 integer(cache_map_size_kind) :: n_elements_max, n_elements integer(key_kind), allocatable :: keys(:) double precision, allocatable :: values(:) + complex*16, parameter :: i_sign(4) = (/(0.d0,1.d0),(0.d0,1.d0),(0.d0,-1.d0),(0.d0,-1.d0)/) + integer(key_kind) :: key1 !$OMP PARALLEL DEFAULT(NONE) & !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, & - !$OMP n_elements,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)& - !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,& - !$OMP ao_integrals_map, ao_two_e_integral_alpha, ao_two_e_integral_beta) + !$OMP n_elements,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp, & + !$OMP c0,key1)& + !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha_complex, & + !$OMP SCF_density_matrix_ao_beta_complex,i_sign, & + !$OMP ao_integrals_map, ao_two_e_integral_alpha_complex, ao_two_e_integral_beta_complex) call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max) allocate(keys(n_elements_max), values(n_elements_max)) @@ -45,29 +49,127 @@ n_elements = n_elements_max call get_cache_map(ao_integrals_map,i8,keys,values,n_elements) do k1=1,n_elements - call two_e_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 = (SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l)) * values(k1) - ao_two_e_integral_alpha_tmp(i,j) += integral - ao_two_e_integral_beta_tmp (i,j) += integral - integral = values(k1) - ao_two_e_integral_alpha_tmp(l,j) -= SCF_density_matrix_ao_alpha(k,i) * integral - ao_two_e_integral_beta_tmp (l,j) -= SCF_density_matrix_ao_beta (k,i) * integral - enddo + key1 = shiftr(keys(k1)+1,1) + + call two_e_integrals_index_reverse_complex_1(ii,jj,kk,ll,key1) + if (shiftl(key1,1)==keys(k1)) then !imaginary part + do k2=1,4 + if (ii(k2)==0) then + cycle + endif + i = ii(k2) + j = jj(k2) + k = kk(k2) + l = ll(k2) + integral = i_sign(k2)*values(k1) + + c0 = (scf_density_matrix_ao_alpha_complex(l,j)+scf_density_matrix_ao_beta_complex(l,j)) * integral + + ao_two_e_integral_alpha_tmp(i,k) += c0 + ao_two_e_integral_beta_tmp (i,k) += c0 + + ao_two_e_integral_alpha_tmp(i,l) -= SCF_density_matrix_ao_alpha_complex(k,j) * integral + ao_two_e_integral_beta_tmp (i,l) -= scf_density_matrix_ao_beta_complex (k,j) * integral + enddo + else + do k2=1,4 + if (ii(k2)==0) then + cycle + endif + i = ii(k2) + j = jj(k2) + k = kk(k2) + l = ll(k2) + integral = values(k1) + + c0 = (scf_density_matrix_ao_alpha_complex(l,j)+scf_density_matrix_ao_beta_complex(l,j)) * integral + + ao_two_e_integral_alpha_tmp(i,k) += c0 + ao_two_e_integral_beta_tmp (i,k) += c0 + + ao_two_e_integral_alpha_tmp(i,l) -= SCF_density_matrix_ao_alpha_complex(k,j) * integral + ao_two_e_integral_beta_tmp (i,l) -= scf_density_matrix_ao_beta_complex (k,j) * integral + enddo + endif enddo enddo !$OMP END DO NOWAIT !$OMP CRITICAL - ao_two_e_integral_alpha += ao_two_e_integral_alpha_tmp - ao_two_e_integral_beta += ao_two_e_integral_beta_tmp + ao_two_e_integral_alpha_complex += ao_two_e_integral_alpha_tmp + ao_two_e_integral_beta_complex += ao_two_e_integral_beta_tmp + !$OMP END CRITICAL + deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp) + !$OMP END PARALLEL + + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, & + !$OMP n_elements,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp, & + !$OMP c0,key1)& + !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha_complex, & + !$OMP SCF_density_matrix_ao_beta_complex,i_sign, & + !$OMP ao_integrals_map_2, ao_two_e_integral_alpha_complex, ao_two_e_integral_beta_complex) + + call get_cache_map_n_elements_max(ao_integrals_map_2,n_elements_max) + allocate(keys(n_elements_max), values(n_elements_max)) + allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), & + ao_two_e_integral_beta_tmp(ao_num,ao_num)) + ao_two_e_integral_alpha_tmp = 0.d0 + ao_two_e_integral_beta_tmp = 0.d0 + + !$OMP DO SCHEDULE(static,1) + do i8=0_8,ao_integrals_map_2%map_size + n_elements = n_elements_max + call get_cache_map(ao_integrals_map_2,i8,keys,values,n_elements) + do k1=1,n_elements + key1 = shiftr(keys(k1)+1,1) + + call two_e_integrals_index_reverse_complex_2(ii,jj,kk,ll,key1) + if (shiftl(key1,1)==keys(k1)) then !imaginary part + do k2=1,4 + if (ii(k2)==0) then + cycle + endif + i = ii(k2) + j = jj(k2) + k = kk(k2) + l = ll(k2) + integral = i_sign(k2)*values(k1) + + c0 = (scf_density_matrix_ao_alpha_complex(l,j)+scf_density_matrix_ao_beta_complex(l,j)) * integral + + ao_two_e_integral_alpha_tmp(i,k) += c0 + ao_two_e_integral_beta_tmp (i,k) += c0 + + ao_two_e_integral_alpha_tmp(i,l) -= SCF_density_matrix_ao_alpha_complex(k,j) * integral + ao_two_e_integral_beta_tmp (i,l) -= scf_density_matrix_ao_beta_complex (k,j) * integral + enddo + else + do k2=1,4 + if (ii(k2)==0) then + cycle + endif + i = ii(k2) + j = jj(k2) + k = kk(k2) + l = ll(k2) + integral = values(k1) + + c0 = (scf_density_matrix_ao_alpha_complex(l,j)+scf_density_matrix_ao_beta_complex(l,j)) * integral + + ao_two_e_integral_alpha_tmp(i,k) += c0 + ao_two_e_integral_beta_tmp (i,k) += c0 + + ao_two_e_integral_alpha_tmp(i,l) -= SCF_density_matrix_ao_alpha_complex(k,j) * integral + ao_two_e_integral_beta_tmp (i,l) -= scf_density_matrix_ao_beta_complex (k,j) * integral + enddo + endif + enddo + enddo + !$OMP END DO NOWAIT + !$OMP CRITICAL + ao_two_e_integral_alpha_complex += ao_two_e_integral_alpha_tmp + ao_two_e_integral_beta_complex += ao_two_e_integral_beta_tmp !$OMP END CRITICAL deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp) !$OMP END PARALLEL