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https://github.com/LCPQ/quantum_package
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Finalized DIIS
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@ -1,68 +1,74 @@
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begin_template
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begin_provider [double precision, FPS_SPF_Matrix_AO_$alpha, (AO_num, AO_num)]
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BEGIN_PROVIDER [ double precision, threshold_DIIS_nonzero ]
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implicit none
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begin_doc
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! Commutator FPS - SPF
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end_doc
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double precision, allocatable:: scratch(:,:)
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BEGIN_DOC
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! If threshold_DIIS is zero, choose sqrt(thresh_scf)
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END_DOC
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if (threshold_DIIS == 0.d0) then
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threshold_DIIS_nonzero = dsqrt(thresh_scf)
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else
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threshold_DIIS_nonzero = threshold_DIIS
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endif
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ASSERT (threshold_DIIS_nonzero >= 0.d0)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_AO, (AO_num, AO_num)]
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implicit none
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BEGIN_DOC
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! Commutator FPS - SPF
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END_DOC
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double precision, allocatable :: scratch(:,:)
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allocate( &
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scratch(AO_num_align, AO_num) &
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)
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! Compute FP
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! Compute FP
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call dgemm('N','N',AO_num,AO_num,AO_num, &
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1.d0, &
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Fock_Matrix_AO_$alpha,Size(Fock_Matrix_AO_$alpha,1), &
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HF_Density_Matrix_AO_$alpha,Size(HF_Density_Matrix_AO_$alpha,1), &
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Fock_Matrix_AO,Size(Fock_Matrix_AO,1), &
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HF_Density_Matrix_AO,Size(HF_Density_Matrix_AO,1), &
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0.d0, &
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scratch,Size(scratch,1))
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! Compute FPS
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! Compute FPS
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call dgemm('N','N',AO_num,AO_num,AO_num, &
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1.d0, &
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scratch,Size(scratch,1), &
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AO_Overlap,Size(AO_Overlap,1), &
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0.d0, &
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FPS_SPF_Matrix_AO_$alpha,Size(FPS_SPF_Matrix_AO_$alpha,1))
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FPS_SPF_Matrix_AO,Size(FPS_SPF_Matrix_AO,1))
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! Compute SP
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! Compute SP
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call dgemm('N','N',AO_num,AO_num,AO_num, &
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1.d0, &
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AO_Overlap,Size(AO_Overlap,1), &
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HF_Density_Matrix_AO_$alpha,Size(HF_Density_Matrix_AO_$alpha,1), &
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HF_Density_Matrix_AO,Size(HF_Density_Matrix_AO,1), &
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0.d0, &
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scratch,Size(scratch,1))
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! Compute FPS - SPF
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! Compute FPS - SPF
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call dgemm('N','N',AO_num,AO_num,AO_num, &
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-1.d0, &
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scratch,Size(scratch,1), &
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Fock_Matrix_AO_$alpha,Size(Fock_Matrix_AO_$alpha,1), &
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Fock_Matrix_AO,Size(Fock_Matrix_AO,1), &
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1.d0, &
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FPS_SPF_Matrix_AO_$alpha,Size(FPS_SPF_Matrix_AO_$alpha,1))
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FPS_SPF_Matrix_AO,Size(FPS_SPF_Matrix_AO,1))
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end_provider
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END_PROVIDER
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begin_provider [double precision, FPS_SPF_Matrix_MO_$alpha, (mo_tot_num, mo_tot_num)]
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bEGIN_PROVIDER [double precision, FPS_SPF_Matrix_MO, (mo_tot_num, mo_tot_num)]
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implicit none
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begin_doc
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! Commutator FPS - SPF in MO basis
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end_doc
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call ao_to_mo(FPS_SPF_Matrix_AO_$alpha, size(FPS_SPF_Matrix_AO_$alpha,1), &
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FPS_SPF_Matrix_MO_$alpha, size(FPS_SPF_Matrix_MO_$alpha,1))
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end_provider
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call ao_to_mo(FPS_SPF_Matrix_AO, size(FPS_SPF_Matrix_AO,1), &
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FPS_SPF_Matrix_MO, size(FPS_SPF_Matrix_MO,1))
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END_PROVIDER
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subst [alpha]
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alpha ;;
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beta ;;
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end_template
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BEGIN_PROVIDER [ double precision, eigenvalues_Fock_matrix_AO, (AO_num) ]
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&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_AO, (AO_num_align,AO_num) ]
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@ -162,10 +168,11 @@ BEGIN_PROVIDER [ double precision, X_matrix_AO, (AO_num_align,AO_num) ]
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num_linear_dependencies = 0
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do i=1,AO_num
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print*,D(i)
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if(abs(D(i)) < threshold_overlap_AO_eigenvalues) then
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if(abs(D(i)) <= threshold_overlap_AO_eigenvalues) then
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D(i) = 0.d0
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num_linear_dependencies += 1
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else
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ASSERT (D(i) > 0.d0)
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D(i) = 1.d0/sqrt(D(i))
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endif
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do j=1,AO_num
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@ -12,13 +12,13 @@ default: 15
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[threshold_diis]
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type: Threshold
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doc: Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation
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doc: Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used.
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interface: ezfio,provider,ocaml
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default: 1.e-6
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default: 0.
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[thresh_scf]
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type: Threshold
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doc: Threshold on the convergence of the Hartree Fock energy
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doc: Threshold on the convergence of the Hartree Fock energy.
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interface: ezfio,provider,ocaml
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default: 1.e-12
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@ -32,11 +32,11 @@ default: 128
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type: Positive_float
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doc: Energy shift on the virtual MOs to improve SCF convergence
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interface: ezfio,provider,ocaml
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default: 0.4
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default: 0.0
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[scf_algorithm]
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type: character*(32)
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doc: Type of SCF algorithm used. Possible choices are [ Damp | DIIS]
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doc: Type of SCF algorithm used. Possible choices are [ Simple | DIIS]
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interface: ezfio,provider,ocaml
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default: DIIS
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@ -8,19 +8,15 @@ END_DOC
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double precision :: energy_SCF,energy_SCF_previous,Delta_energy_SCF
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double precision :: max_error_DIIS,max_error_DIIS_alpha,max_error_DIIS_beta
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double precision, allocatable :: Fock_matrix_DIIS_alpha(:,:,:),error_matrix_DIIS_alpha(:,:,:)
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double precision, allocatable :: Fock_matrix_DIIS_beta (:,:,:),error_matrix_DIIS_beta (:,:,:)
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double precision, allocatable :: Fock_matrix_DIIS(:,:,:),error_matrix_DIIS(:,:,:)
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integer :: iteration_SCF,dim_DIIS,index_dim_DIIS
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integer :: dim_DIIS_alpha, dim_DIIS_beta
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integer :: i,j
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allocate( &
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Fock_matrix_DIIS_alpha(ao_num,ao_num,max_dim_DIIS), &
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Fock_matrix_DIIS_beta (ao_num,ao_num,max_dim_DIIS), &
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error_matrix_DIIS_alpha(ao_num,ao_num,max_dim_DIIS), &
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error_matrix_DIIS_beta (ao_num,ao_num,max_dim_DIIS) &
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Fock_matrix_DIIS (ao_num,ao_num,max_dim_DIIS), &
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error_matrix_DIIS(ao_num,ao_num,max_dim_DIIS) &
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)
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call write_time(output_hartree_fock)
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@ -35,17 +31,16 @@ END_DOC
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! Initialize energies and density matrices
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energy_SCF_previous = HF_energy
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Delta_energy_SCF = 0.d0
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Delta_energy_SCF = 1.d0
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iteration_SCF = 0
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dim_DIIS_alpha = 0
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dim_DIIS_beta = 0
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dim_DIIS = 0
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max_error_DIIS = 1.d0
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!
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! Start of main SCF loop
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!
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do while((max_error_DIIS > threshold_DIIS) .and. (iteration_SCF < n_it_SCF_max))
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do while((max_error_DIIS > threshold_DIIS_nonzero) .and. (iteration_SCF < n_it_SCF_max) .and. dabs(Delta_energy_SCF) > thresh_SCF)
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! Increment cycle number
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@ -55,46 +50,38 @@ END_DOC
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dim_DIIS = min(dim_DIIS+1,max_dim_DIIS)
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! Store Fock and error matrices at each iteration
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if (scf_algorithm == 'DIIS') then
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! Store Fock and error matrices at each iteration
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do j=1,ao_num
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do i=1,ao_num
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index_dim_DIIS = mod(dim_DIIS-1,max_dim_DIIS)+1
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Fock_matrix_DIIS_alpha (i,j,index_dim_DIIS) = Fock_matrix_AO_alpha(i,j)
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Fock_matrix_DIIS_beta (i,j,index_dim_DIIS) = Fock_matrix_AO_beta (i,j)
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error_matrix_DIIS_alpha(i,j,index_dim_DIIS) = FPS_SPF_matrix_AO_alpha(i,j)
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error_matrix_DIIS_beta (i,j,index_dim_DIIS) = FPS_SPF_matrix_AO_beta (i,j)
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Fock_matrix_DIIS (i,j,index_dim_DIIS) = Fock_matrix_AO(i,j)
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error_matrix_DIIS(i,j,index_dim_DIIS) = FPS_SPF_matrix_AO(i,j)
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enddo
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enddo
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! Compute the extrapolated Fock matrix
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! Compute the extrapolated Fock matrix
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dim_DIIS_alpha = dim_DIIS
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call extrapolate_Fock_matrix( &
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error_matrix_DIIS_alpha,Fock_matrix_DIIS_alpha, &
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Fock_matrix_AO_alpha,size(Fock_matrix_AO_alpha,1), &
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iteration_SCF,dim_DIIS_alpha &
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error_matrix_DIIS,Fock_matrix_DIIS, &
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Fock_matrix_AO,size(Fock_matrix_AO,1), &
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iteration_SCF,dim_DIIS &
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)
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dim_DIIS_beta = dim_DIIS
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call extrapolate_Fock_matrix( &
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error_matrix_DIIS_beta,Fock_matrix_DIIS_beta, &
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Fock_matrix_AO_beta,size(Fock_matrix_AO_beta,1), &
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iteration_SCF,dim_DIIS_beta &
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)
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dim_DIIS = min(dim_DIIS_alpha,dim_DIIS_beta)
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Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0
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Fock_matrix_AO_Beta = Fock_matrix_AO*0.5d0
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touch Fock_matrix_AO_alpha Fock_matrix_AO_beta
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endif
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MO_coef = eigenvectors_Fock_matrix_MO
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touch MO_coef
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! Calculate error vectors
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max_error_DIIS_alpha = maxval(Abs(FPS_SPF_Matrix_MO_alpha))
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max_error_DIIS_beta = maxval(Abs(FPS_SPF_Matrix_MO_beta ))
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max_error_DIIS = max(max_error_DIIS_alpha,max_error_DIIS_beta)
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max_error_DIIS = maxval(Abs(FPS_SPF_Matrix_MO))
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! SCF energy
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@ -107,6 +94,10 @@ END_DOC
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write(output_hartree_fock,'(I4, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, I3)') &
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iteration_SCF, energy_SCF, Delta_energy_SCF, max_error_DIIS, dim_DIIS
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if (Delta_energy_SCF < 0.d0) then
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call save_mos
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endif
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enddo
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!
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@ -178,7 +169,7 @@ END_DOC
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B_matrix_DIIS(i,j) = 0.d0
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do k=1,ao_num
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B_matrix_DIIS(i,j) += scratch(k,k)
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B_matrix_DIIS(i,j) = B_matrix_DIIS(i,j) + scratch(k,k)
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enddo
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enddo
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enddo
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@ -225,29 +216,27 @@ END_DOC
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stop 'bug in DIIS'
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endif
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if (rcond > 1.d-8) then
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if (rcond > 1.d-14) then
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! Compute extrapolated Fock matrix
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! Compute extrapolated Fock matrix
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Fock_matrix_AO_(:,:) = 0.d0
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do k=1,dim_DIIS
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!$OMP PARALLEL DO PRIVATE(i,j,k) DEFAULT(SHARED)
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do j=1,ao_num
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do i=1,ao_num
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Fock_matrix_AO_(i,j) += X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1)
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Fock_matrix_AO_(i,j) = 0.d0
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enddo
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do k=1,dim_DIIS
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do i=1,ao_num
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Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + &
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X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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else
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write(*,*) 'Re-initialize DIIS!!'
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dim_DIIS = 0
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endif
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! do i=1,ao_num
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! do j=1,ao_num
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! write(*,*) Fock_matrix_AO_(i,j)
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! enddo
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! enddo
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end
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@ -56,24 +56,9 @@ subroutine run
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! Choose SCF algorithm
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if(scf_algorithm == 'Damp') then
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call damping_SCF
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else if(scf_algorithm == 'DIIS') then
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! call damping_SCF
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call Roothaan_Hall_SCF
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else
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write(*,*) 'Unrecognized SCF algorithm: '//scf_algorithm
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stop 1
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endif
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end
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subroutine debug
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implicit none
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integer :: i,j
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do i=1,mo_tot_num
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do j=1,mo_tot_num
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print *, i, j, fps_spf_matrix_mo_alpha(i,j)
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enddo
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enddo
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end
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