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more work on complex SCF
This commit is contained in:
Kevin Gasperich
parent
a63ee551ef
commit
8bfcfe8f21
@ -7,18 +7,32 @@ BEGIN_PROVIDER [ double precision, mo_coef_begin_iteration, (ao_num,mo_num) ]
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END_DOC
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END_DOC
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, mo_coef_begin_iteration_complex, (ao_num,mo_num) ]
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implicit none
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BEGIN_DOC
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! Void provider to store the coefficients of the |MO| basis at the beginning of the SCF iteration
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!
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! Useful to track some orbitals
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END_DOC
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END_PROVIDER
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subroutine initialize_mo_coef_begin_iteration
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subroutine initialize_mo_coef_begin_iteration
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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!
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!
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! Initialize :c:data:`mo_coef_begin_iteration` to the current :c:data:`mo_coef`
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! Initialize :c:data:`mo_coef_begin_iteration` to the current :c:data:`mo_coef`
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END_DOC
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END_DOC
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mo_coef_begin_iteration = mo_coef
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if (is_periodic) then
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mo_coef_begin_iteration_complex = mo_coef_complex
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else
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mo_coef_begin_iteration = mo_coef
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endif
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end
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end
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subroutine reorder_core_orb
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subroutine reorder_core_orb
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! TODO: modify for complex
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! routines that takes the current :c:data:`mo_coef` and reorder the core orbitals (see :c:data:`list_core` and :c:data:`n_core_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration`
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! routines that takes the current :c:data:`mo_coef` and reorder the core orbitals (see :c:data:`list_core` and :c:data:`n_core_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration`
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END_DOC
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END_DOC
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integer :: i,j,iorb
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integer :: i,j,iorb
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126
src/scf_utils/diis_complex.irp.f
Normal file
126
src/scf_utils/diis_complex.irp.f
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@ -0,0 +1,126 @@
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BEGIN_PROVIDER [complex*16, FPS_SPF_Matrix_AO_complex, (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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complex*16, allocatable :: scratch(:,:)
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allocate( &
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scratch(AO_num, AO_num) &
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)
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! Compute FP
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call zgemm('N','N',AO_num,AO_num,AO_num, &
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(1.d0,0.d0), &
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Fock_Matrix_AO_complex,Size(Fock_Matrix_AO_complex,1), &
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SCF_Density_Matrix_AO_complex,Size(SCF_Density_Matrix_AO_complex,1), &
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(0.d0,0.d0), &
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scratch,Size(scratch,1))
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! Compute FPS
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call zgemm('N','N',AO_num,AO_num,AO_num, &
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(1.d0,0.d0), &
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scratch,Size(scratch,1), &
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AO_Overlap_complex,Size(AO_Overlap_complex,1), &
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(0.d0,0.d0), &
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FPS_SPF_Matrix_AO_complex,Size(FPS_SPF_Matrix_AO_complex,1))
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! Compute SP
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call zgemm('N','N',AO_num,AO_num,AO_num, &
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(1.d0,0.d0), &
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AO_Overlap_complex,Size(AO_Overlap_complex,1), &
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SCF_Density_Matrix_AO_complex,Size(SCF_Density_Matrix_AO_complex,1), &
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(0.d0,0.d0), &
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scratch,Size(scratch,1))
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! Compute FPS - SPF
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call zgemm('N','N',AO_num,AO_num,AO_num, &
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(-1.d0,0.d0), &
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scratch,Size(scratch,1), &
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Fock_Matrix_AO_complex,Size(Fock_Matrix_AO_complex,1), &
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(1.d0,0.d0), &
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FPS_SPF_Matrix_AO_complex,Size(FPS_SPF_Matrix_AO_complex,1))
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END_PROVIDER
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BEGIN_PROVIDER [complex*16, FPS_SPF_Matrix_MO, (mo_num, mo_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_complex(FPS_SPF_Matrix_AO_complex, size(FPS_SPF_Matrix_AO_complex,1), &
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FPS_SPF_Matrix_MO_complex, size(FPS_SPF_Matrix_MO_complex,1))
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, eigenvalues_Fock_matrix_AO_complex, (AO_num) ]
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&BEGIN_PROVIDER [ complex*16, eigenvectors_Fock_matrix_AO_complex, (AO_num,AO_num) ]
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!TODO: finish this provider; write provider for S_half_inv_complex
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BEGIN_DOC
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! Eigenvalues and eigenvectors of the Fock matrix over the AO basis
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END_DOC
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implicit none
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double precision, allocatable :: scratch(:,:),work(:),Xt(:,:)
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integer :: lwork,info
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integer :: i,j
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lwork = 3*AO_num - 1
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allocate( &
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scratch(AO_num,AO_num), &
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work(lwork), &
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Xt(AO_num,AO_num) &
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)
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! Calculate Xt
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do i=1,AO_num
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do j=1,AO_num
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Xt(i,j) = S_half_inv(j,i)
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enddo
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enddo
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! Calculate Fock matrix in orthogonal basis: F' = Xt.F.X
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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,size(Fock_matrix_AO,1), &
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S_half_inv,size(S_half_inv,1), &
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0.d0, &
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eigenvectors_Fock_matrix_AO,size(eigenvectors_Fock_matrix_AO,1))
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call dgemm('N','N',AO_num,AO_num,AO_num, &
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1.d0, &
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Xt,size(Xt,1), &
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eigenvectors_Fock_matrix_AO,size(eigenvectors_Fock_matrix_AO,1), &
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0.d0, &
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scratch,size(scratch,1))
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! Diagonalize F' to obtain eigenvectors in orthogonal basis C' and eigenvalues
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call dsyev('V','U',AO_num, &
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scratch,size(scratch,1), &
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eigenvalues_Fock_matrix_AO, &
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work,lwork,info)
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if(info /= 0) then
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print *, irp_here//' failed : ', info
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stop 1
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endif
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! Back-transform eigenvectors: C =X.C'
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call dgemm('N','N',AO_num,AO_num,AO_num, &
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1.d0, &
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S_half_inv,size(S_half_inv,1), &
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scratch,size(scratch,1), &
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0.d0, &
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eigenvectors_Fock_matrix_AO,size(eigenvectors_Fock_matrix_AO,1))
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END_PROVIDER
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321
src/scf_utils/roothaan_hall_scf_complex.irp.f
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321
src/scf_utils/roothaan_hall_scf_complex.irp.f
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@ -0,0 +1,321 @@
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subroutine Roothaan_Hall_SCF_complex
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BEGIN_DOC
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! Roothaan-Hall algorithm for SCF Hartree-Fock calculation
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END_DOC
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implicit none
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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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complex*16, allocatable :: Fock_matrix_DIIS(:,:,:),error_matrix_DIIS(:,:,:)
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integer :: iteration_SCF,dim_DIIS,index_dim_DIIS
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integer :: i,j
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logical, external :: qp_stop
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complex*16, allocatable :: mo_coef_save(:,:)
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PROVIDE ao_md5 mo_occ level_shift
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allocate(mo_coef_save(ao_num,mo_num), &
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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(6)
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print*,'Energy of the guess = ',SCF_energy
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write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
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'====','================','================','================','================'
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write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
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' N ', 'Energy ', 'Energy diff ', 'DIIS error ', 'Level shift '
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write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
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'====','================','================','================','================'
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! Initialize energies and density matrices
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energy_SCF_previous = SCF_energy
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Delta_energy_SCF = 1.d0
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iteration_SCF = 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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PROVIDE FPS_SPF_matrix_AO_complex Fock_matrix_AO_complex
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do while ( &
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( (max_error_DIIS > threshold_DIIS_nonzero) .or. &
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(dabs(Delta_energy_SCF) > thresh_SCF) &
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) .and. (iteration_SCF < n_it_SCF_max) )
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! Increment cycle number
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iteration_SCF += 1
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if(frozen_orb_scf)then
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call initialize_mo_coef_begin_iteration
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endif
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! Current size of the DIIS space
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dim_DIIS = min(dim_DIIS+1,max_dim_DIIS)
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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 (i,j,index_dim_DIIS) = Fock_matrix_AO_complex(i,j)
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error_matrix_DIIS(i,j,index_dim_DIIS) = FPS_SPF_matrix_AO_complex(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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call extrapolate_Fock_matrix_complex( &
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error_matrix_DIIS,Fock_matrix_DIIS, &
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Fock_matrix_AO_complex,size(Fock_matrix_AO_complex,1), &
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iteration_SCF,dim_DIIS &
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)
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Fock_matrix_AO_alpha_complex = Fock_matrix_AO_complex*0.5d0
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Fock_matrix_AO_beta_complex = Fock_matrix_AO_complex*0.5d0
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TOUCH Fock_matrix_AO_alpha_complex Fock_matrix_AO_beta_complex
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endif
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mo_coef_complex = eigenvectors_fock_matrix_mo_complex
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if(frozen_orb_scf)then
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call reorder_core_orb
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call initialize_mo_coef_begin_iteration
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endif
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TOUCH mo_coef_complex
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! Calculate error vectors
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max_error_DIIS = maxval(cdabs(FPS_SPF_Matrix_MO_complex))
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! SCF energy
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energy_SCF = SCF_energy
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Delta_Energy_SCF = energy_SCF - energy_SCF_previous
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if ( (SCF_algorithm == 'DIIS').and.(Delta_Energy_SCF > 0.d0) ) then
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Fock_matrix_AO_complex(1:ao_num,1:ao_num) = Fock_matrix_DIIS (1:ao_num,1:ao_num,index_dim_DIIS)
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Fock_matrix_AO_alpha_complex = Fock_matrix_AO_complex*0.5d0
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Fock_matrix_AO_beta_complex = Fock_matrix_AO_complex*0.5d0
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TOUCH Fock_matrix_AO_alpha_complex Fock_matrix_AO_beta_complex
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endif
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double precision :: level_shift_save
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level_shift_save = level_shift
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mo_coef_save(1:ao_num,1:mo_num) = mo_coef_complex(1:ao_num,1:mo_num)
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do while (Delta_energy_SCF > 0.d0)
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mo_coef_complex(1:ao_num,1:mo_num) = mo_coef_save
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if (level_shift <= .1d0) then
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level_shift = 1.d0
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else
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level_shift = level_shift * 3.0d0
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endif
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TOUCH mo_coef_complex level_shift
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mo_coef_complex(1:ao_num,1:mo_num) = eigenvectors_Fock_matrix_MO_complex(1:ao_num,1:mo_num)
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if(frozen_orb_scf)then
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call reorder_core_orb
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call initialize_mo_coef_begin_iteration
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endif
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TOUCH mo_coef_complex
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Delta_Energy_SCF = SCF_energy - energy_SCF_previous
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energy_SCF = SCF_energy
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if (level_shift-level_shift_save > 40.d0) then
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level_shift = level_shift_save * 4.d0
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SOFT_TOUCH level_shift
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exit
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endif
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dim_DIIS=0
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enddo
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level_shift = level_shift * 0.5d0
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SOFT_TOUCH level_shift
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energy_SCF_previous = energy_SCF
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! Print results at the end of each iteration
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write(6,'(I4, 1X, F16.10, 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, level_shift, 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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if (qp_stop()) exit
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enddo
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if (iteration_SCF < n_it_SCF_max) then
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mo_label = "Canonical"
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endif
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!
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! End of Main SCF loop
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!
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write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
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'====','================','================','================','================'
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write(6,*)
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if(.not.frozen_orb_scf)then
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call mo_as_eigvectors_of_mo_matrix_complex(Fock_matrix_mo_complex,size(Fock_matrix_mo_complex,1),size(Fock_matrix_mo_complex,2),mo_label,1,.true.)
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call save_mos
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endif
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call write_double(6, Energy_SCF, 'SCF energy')
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call write_time(6)
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end
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subroutine extrapolate_Fock_matrix_complex( &
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error_matrix_DIIS,Fock_matrix_DIIS, &
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Fock_matrix_AO_,size_Fock_matrix_AO, &
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iteration_SCF,dim_DIIS &
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)
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BEGIN_DOC
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! Compute the extrapolated Fock matrix using the DIIS procedure
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|
END_DOC
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|
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|
implicit none
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|
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|
complex*16,intent(in) :: Fock_matrix_DIIS(ao_num,ao_num,*),error_matrix_DIIS(ao_num,ao_num,*)
|
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|
integer,intent(in) :: iteration_SCF, size_Fock_matrix_AO
|
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|
complex*16,intent(inout):: Fock_matrix_AO_(size_Fock_matrix_AO,ao_num)
|
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|
integer,intent(inout) :: dim_DIIS
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|
|
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|
double precision,allocatable :: B_matrix_DIIS(:,:),X_vector_DIIS(:)
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|
double precision,allocatable :: C_vector_DIIS(:)
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|
double precision :: accum_im, thr_im
|
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|
complex*16,allocatable :: scratch(:,:)
|
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|
integer :: i,j,k,i_DIIS,j_DIIS
|
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|
thr_im = 1.0d-10
|
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|
allocate( &
|
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|
B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1), &
|
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|
X_vector_DIIS(dim_DIIS+1), &
|
||||||
|
C_vector_DIIS(dim_DIIS+1), &
|
||||||
|
scratch(ao_num,ao_num) &
|
||||||
|
)
|
||||||
|
|
||||||
|
! Compute the matrices B and X
|
||||||
|
do j=1,dim_DIIS
|
||||||
|
do i=1,dim_DIIS
|
||||||
|
|
||||||
|
j_DIIS = mod(iteration_SCF-j,max_dim_DIIS)+1
|
||||||
|
i_DIIS = mod(iteration_SCF-i,max_dim_DIIS)+1
|
||||||
|
|
||||||
|
! Compute product of two errors vectors
|
||||||
|
|
||||||
|
call zgemm('N','N',ao_num,ao_num,ao_num, &
|
||||||
|
(1.d0,0.d0), &
|
||||||
|
error_matrix_DIIS(1,1,i_DIIS),size(error_matrix_DIIS,1), &
|
||||||
|
error_matrix_DIIS(1,1,j_DIIS),size(error_matrix_DIIS,1), &
|
||||||
|
(0.d0,0.d0), &
|
||||||
|
scratch,size(scratch,1))
|
||||||
|
|
||||||
|
! Compute Trace
|
||||||
|
|
||||||
|
B_matrix_DIIS(i,j) = 0.d0
|
||||||
|
accum_im = 0.d0
|
||||||
|
do k=1,ao_num
|
||||||
|
B_matrix_DIIS(i,j) = B_matrix_DIIS(i,j) + dble(scratch(k,k))
|
||||||
|
accum_im = accum_im + dimag(scratch(k,k))
|
||||||
|
enddo
|
||||||
|
if (dabs(accum_im) .gt. thr_im) then
|
||||||
|
!stop 'problem with imaginary parts in DIIS B_matrix?'
|
||||||
|
print*, 'problem with imaginary parts in DIIS B_matrix?',accum_im
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! Pad B matrix and build the X matrix
|
||||||
|
|
||||||
|
do i=1,dim_DIIS
|
||||||
|
B_matrix_DIIS(i,dim_DIIS+1) = -1.d0
|
||||||
|
B_matrix_DIIS(dim_DIIS+1,i) = -1.d0
|
||||||
|
C_vector_DIIS(i) = 0.d0
|
||||||
|
enddo
|
||||||
|
B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1) = 0.d0
|
||||||
|
C_vector_DIIS(dim_DIIS+1) = -1.d0
|
||||||
|
|
||||||
|
! Solve the linear system C = B.X
|
||||||
|
|
||||||
|
integer :: info
|
||||||
|
integer,allocatable :: ipiv(:)
|
||||||
|
|
||||||
|
allocate( &
|
||||||
|
ipiv(dim_DIIS+1) &
|
||||||
|
)
|
||||||
|
|
||||||
|
double precision, allocatable :: AF(:,:)
|
||||||
|
allocate (AF(dim_DIIS+1,dim_DIIS+1))
|
||||||
|
double precision :: rcond, ferr, berr
|
||||||
|
integer :: iwork(dim_DIIS+1), lwork
|
||||||
|
|
||||||
|
call dsysvx('N','U',dim_DIIS+1,1, &
|
||||||
|
B_matrix_DIIS,size(B_matrix_DIIS,1), &
|
||||||
|
AF, size(AF,1), &
|
||||||
|
ipiv, &
|
||||||
|
C_vector_DIIS,size(C_vector_DIIS,1), &
|
||||||
|
X_vector_DIIS,size(X_vector_DIIS,1), &
|
||||||
|
rcond, &
|
||||||
|
ferr, &
|
||||||
|
berr, &
|
||||||
|
scratch,-1, &
|
||||||
|
iwork, &
|
||||||
|
info &
|
||||||
|
)
|
||||||
|
lwork = int(scratch(1,1))
|
||||||
|
deallocate(scratch)
|
||||||
|
allocate(scratch(lwork,1))
|
||||||
|
|
||||||
|
call dsysvx('N','U',dim_DIIS+1,1, &
|
||||||
|
B_matrix_DIIS,size(B_matrix_DIIS,1), &
|
||||||
|
AF, size(AF,1), &
|
||||||
|
ipiv, &
|
||||||
|
C_vector_DIIS,size(C_vector_DIIS,1), &
|
||||||
|
X_vector_DIIS,size(X_vector_DIIS,1), &
|
||||||
|
rcond, &
|
||||||
|
ferr, &
|
||||||
|
berr, &
|
||||||
|
scratch,size(scratch), &
|
||||||
|
iwork, &
|
||||||
|
info &
|
||||||
|
)
|
||||||
|
deallocate(scratch,ipiv)
|
||||||
|
|
||||||
|
if(info < 0) then
|
||||||
|
stop 'bug in DIIS'
|
||||||
|
endif
|
||||||
|
|
||||||
|
if (rcond > 1.d-12) then
|
||||||
|
|
||||||
|
! Compute extrapolated Fock matrix
|
||||||
|
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO PRIVATE(i,j,k) DEFAULT(SHARED) if (ao_num > 200)
|
||||||
|
do j=1,ao_num
|
||||||
|
do i=1,ao_num
|
||||||
|
Fock_matrix_AO_(i,j) = (0.d0,0.d0)
|
||||||
|
enddo
|
||||||
|
do k=1,dim_DIIS
|
||||||
|
do i=1,ao_num
|
||||||
|
Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + &
|
||||||
|
X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
|
else
|
||||||
|
dim_DIIS = 0
|
||||||
|
endif
|
||||||
|
|
||||||
|
end
|
||||||
Loading…
Reference in New Issue
Block a user