diff --git a/src/scf_utils/diagonalize_fock_complex.irp.f b/src/scf_utils/diagonalize_fock_complex.irp.f index 1150b773..645dbcf9 100644 --- a/src/scf_utils/diagonalize_fock_complex.irp.f +++ b/src/scf_utils/diagonalize_fock_complex.irp.f @@ -15,7 +15,7 @@ BEGIN_PROVIDER [ complex*16, eigenvectors_Fock_matrix_mo_complex, (ao_num,mo_num do j=1,mo_num do i=1,mo_num - F(i,j) = Fock_matrix_mo_complex(i,j) + F(i,j) = fock_matrix_mo_complex(i,j) enddo enddo diff --git a/src/scf_utils/print_debug_scf_complex.irp.f b/src/scf_utils/print_debug_scf_complex.irp.f new file mode 100644 index 00000000..91311c58 --- /dev/null +++ b/src/scf_utils/print_debug_scf_complex.irp.f @@ -0,0 +1,44 @@ +subroutine print_debug_scf_complex + implicit none + BEGIN_DOC +! Build the MOs using the extended Huckel model + END_DOC + integer :: i,j + + write(*,'(A)') 'mo_coef_complex' + write(*,'(A)') '---------------' + do i=1,ao_num + write(*,'(200(E24.15))') mo_coef_complex(i,:) + enddo + write(*,'(A)') 'scf_density_matrix_ao_alpha_complex' + write(*,'(A)') '---------------' + do i=1,ao_num + write(*,'(200(E24.15))') scf_density_matrix_ao_alpha_complex(i,:) + enddo + write(*,'(A)') 'scf_density_matrix_ao_beta_complex' + write(*,'(A)') '---------------' + do i=1,ao_num + write(*,'(200(E24.15))') scf_density_matrix_ao_beta_complex(i,:) + enddo + write(*,'(A)') 'ao_two_e_integral_alpha_complex' + write(*,'(A)') '---------------' + do i=1,ao_num + write(*,'(200(E24.15))') ao_two_e_integral_alpha_complex(i,:) + enddo + write(*,'(A)') 'ao_two_e_integral_beta_complex' + write(*,'(A)') '---------------' + do i=1,ao_num + write(*,'(200(E24.15))') ao_two_e_integral_beta_complex(i,:) + enddo + write(*,'(A)') 'fock_matrix_ao_alpha_complex' + write(*,'(A)') '---------------' + do i=1,ao_num + write(*,'(200(E24.15))') fock_matrix_ao_alpha_complex(i,:) + enddo + write(*,'(A)') 'fock_matrix_ao_beta_complex' + write(*,'(A)') '---------------' + do i=1,ao_num + write(*,'(200(E24.15))') fock_matrix_ao_beta_complex(i,:) + enddo + +end diff --git a/src/scf_utils/roothaan_hall_scf_complex.irp.f b/src/scf_utils/roothaan_hall_scf_complex.irp.f index e52daba9..2a68a282 100644 --- a/src/scf_utils/roothaan_hall_scf_complex.irp.f +++ b/src/scf_utils/roothaan_hall_scf_complex.irp.f @@ -100,8 +100,8 @@ END_DOC max_error_DIIS = maxval(cdabs(FPS_SPF_Matrix_MO_complex)) ! SCF energy - - energy_SCF = SCF_energy +! call print_debug_scf_complex + energy_SCF = scf_energy Delta_Energy_SCF = energy_SCF - energy_SCF_previous if ( (SCF_algorithm == 'DIIS').and.(Delta_Energy_SCF > 0.d0) ) then Fock_matrix_AO_complex(1:ao_num,1:ao_num) = Fock_matrix_DIIS (1:ao_num,1:ao_num,index_dim_DIIS) @@ -121,7 +121,7 @@ END_DOC level_shift = level_shift * 3.0d0 endif TOUCH mo_coef_complex level_shift - mo_coef_complex(1:ao_num,1:mo_num) = eigenvectors_Fock_matrix_MO_complex(1:ao_num,1:mo_num) + mo_coef_complex(1:ao_num,1:mo_num) = eigenvectors_fock_matrix_mo_complex(1:ao_num,1:mo_num) if(frozen_orb_scf)then call reorder_core_orb call initialize_mo_coef_begin_iteration @@ -143,7 +143,7 @@ END_DOC ! Print results at the end of each iteration write(6,'(I4, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, I3)') & - iteration_SCF, energy_SCF, Delta_energy_SCF, max_error_DIIS, level_shift, dim_DIIS + iteration_SCF, energy_scf, Delta_energy_SCF, max_error_DIIS, level_shift, dim_DIIS if (Delta_energy_SCF < 0.d0) then call save_mos diff --git a/src/utils_periodic/dump_2e_from_map.irp.f b/src/utils_periodic/dump_2e_from_map.irp.f new file mode 100644 index 00000000..e126fa06 --- /dev/null +++ b/src/utils_periodic/dump_2e_from_map.irp.f @@ -0,0 +1,118 @@ +program print_2e_integrals_from_map + call run +end + +subroutine run + use map_module + implicit none + BEGIN_DOC + ! Alpha and Beta Fock matrices in AO basis set + END_DOC + !TODO: finish implementing this: see complex qp1 (different mapping) + + integer :: i,j,k,l,k1,r,s + integer :: i0,j0,k0,l0 + integer*8 :: p,q + complex*16 :: integral, c0 + + PROVIDE ao_two_e_integrals_in_map + + integer(omp_lock_kind) :: lck(ao_num) + integer(map_size_kind) :: i8 + 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 + + call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max) + allocate(keys(n_elements_max), values(n_elements_max)) + + 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 + ! get original key + ! reverse of 2*key (imag part) and 2*key-1 (real part) + key1 = shiftr(keys(k1)+1,1) + + call two_e_integrals_index_reverse_complex_1(ii,jj,kk,ll,key1) + ! i<=k, j<=l, ik<=jl + ! ijkl, jilk, klij*, lkji* + + if (shiftl(key1,1)==keys(k1)) then !imaginary part (even) + do k2=1,4 + if (ii(k2)==0) then + cycle + endif + i = ii(k2) + j = jj(k2) + k = kk(k2) + l = ll(k2) + print'((A),4(I4),1(E15.7),2(I),2(E9.1))','imag1 ',i,j,k,l,values(k1),k1,k2,i_sign(k2) + + !G_a(i,k) += D_{ab}(l,j)*() + !G_b(i,k) += D_{ab}(l,j)*() + !G_a(i,l) -= D_a (k,j)*() + !G_b(i,l) -= D_b (k,j)*() + + enddo + else ! real part + do k2=1,4 + if (ii(k2)==0) then + cycle + endif + i = ii(k2) + j = jj(k2) + k = kk(k2) + l = ll(k2) + print'((A),4(I4),1(E15.7),2(I))','real1 ',i,j,k,l,values(k1),k1,k2 + enddo + endif + enddo + enddo + deallocate(keys,values) + + + call get_cache_map_n_elements_max(ao_integrals_map_2,n_elements_max) + allocate(keys(n_elements_max), values(n_elements_max)) + + 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 + ! get original key + ! reverse of 2*key (imag part) and 2*key-1 (real part) + key1 = shiftr(keys(k1)+1,1) + + call two_e_integrals_index_reverse_complex_2(ii,jj,kk,ll,key1) + ! i>=k, j<=l, ik<=jl + ! ijkl, jilk, klij*, lkji* + 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) + print'((A),4(I4),1(E15.7),2(I),2(E9.1))','imag2 ',i,j,k,l,values(k1),k1,k2,i_sign(k2) + enddo + else ! real part + do k2=1,4 + if (ii(k2)==0) then + cycle + endif + i = ii(k2) + j = jj(k2) + k = kk(k2) + l = ll(k2) + print'((A),4(I4),1(E15.7),2(I))','real2 ',i,j,k,l,values(k1),k1,k2 + enddo + endif + enddo + enddo + deallocate(keys,values) +end diff --git a/src/utils_periodic/dump_ao_1e_complex.irp.f b/src/utils_periodic/dump_ao_1e_complex.irp.f new file mode 100644 index 00000000..f49b2529 --- /dev/null +++ b/src/utils_periodic/dump_ao_1e_complex.irp.f @@ -0,0 +1,41 @@ +program print_ao_1e_integrals + call run +end + +subroutine run + use map_module + implicit none + + integer :: i,j + + write(*,'(A)') 'ao_one_e_integrals_complex' + write(*,'(A)') '---------------' + do i=1,ao_num + write(*,'(200(E24.15))') ao_one_e_integrals_complex(i,:) + enddo + write(*,'(A)') 'ao_overlap_complex' + write(*,'(A)') '---------------' + do i=1,ao_num + write(*,'(200(E24.15))') ao_overlap_complex(i,:) + enddo + write(*,'(A)') 's_inv_complex' + write(*,'(A)') '---------------' + do i=1,ao_num + write(*,'(200(E24.15))') s_inv_complex(i,:) + enddo + write(*,'(A)') 's_half_inv_complex' + write(*,'(A)') '---------------' + do i=1,ao_num + write(*,'(200(E24.15))') s_half_inv_complex(i,:) + enddo + write(*,'(A)') 's_half_complex' + write(*,'(A)') '---------------' + do i=1,ao_num + write(*,'(200(E24.15))') s_half_complex(i,:) + enddo + write(*,'(A)') 'ao_ortho_canonical_coef_complex' + write(*,'(A)') '---------------' + do i=1,ao_num + write(*,'(200(E24.15))') ao_ortho_canonical_coef_complex(i,:) + enddo +end diff --git a/src/utils_periodic/dump_ao_2e_complex.irp.f b/src/utils_periodic/dump_ao_2e_complex.irp.f new file mode 100644 index 00000000..3d553f01 --- /dev/null +++ b/src/utils_periodic/dump_ao_2e_complex.irp.f @@ -0,0 +1,33 @@ +program print_ao_2e_integrals + call run +end + +subroutine run + use map_module + implicit none + + integer ::i,j,k,l + + provide ao_two_e_integrals_in_map + complex*16 :: get_ao_two_e_integral_periodic, tmp_cmplx + do i=1,ao_num + do j=1,ao_num + do k=1,ao_num + do l=1,ao_num + tmp_cmplx = get_ao_two_e_integral_periodic(i,j,k,l,ao_integrals_map,ao_integrals_map_2) + print'(4(I4),2(E15.7))',i,j,k,l,tmp_cmplx + enddo + enddo + enddo + enddo + print*,'map1' + do i=0,ao_integrals_map%map_size + print*,i,ao_integrals_map%map(i)%value(:) + print*,i,ao_integrals_map%map(i)%key(:) + enddo + print*,'map2' + do i=0,ao_integrals_map_2%map_size + print*,i,ao_integrals_map_2%map(i)%value(:) + print*,i,ao_integrals_map_2%map(i)%key(:) + enddo +end