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https://github.com/QuantumPackage/qp2.git
synced 2024-07-17 00:20:41 +02:00
201 lines
6.0 KiB
Fortran
201 lines
6.0 KiB
Fortran
BEGIN_PROVIDER [ integer, mo_num_per_kpt ]
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implicit none
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BEGIN_DOC
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! number of mos per kpt.
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END_DOC
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mo_num_per_kpt = mo_num/kpt_num
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, mo_coef_complex, (ao_num,mo_num) ]
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implicit none
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BEGIN_DOC
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! Molecular orbital coefficients on |AO| basis set
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!
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! mo_coef_imag(i,j) = coefficient of the i-th |AO| on the jth |MO|
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!
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! mo_label : Label characterizing the |MOs| (local, canonical, natural, etc)
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END_DOC
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integer :: i, j
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logical :: exists
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PROVIDE ezfio_filename
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if (mpi_master) then
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! Coefs
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call ezfio_has_mo_basis_mo_coef_complex(exists)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST(exists, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read mo_coef_complex with MPI'
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endif
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IRP_ENDIF
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if (exists) then
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if (mpi_master) then
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call ezfio_get_mo_basis_mo_coef_complex(mo_coef_complex)
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write(*,*) 'Read mo_coef_complex'
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endif
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IRP_IF MPI
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call MPI_BCAST( mo_coef_complex, mo_num*ao_num, MPI_DOUBLE_COMPLEX, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read mo_coef_complex with MPI'
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endif
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IRP_ENDIF
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else
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! Orthonormalized AO basis
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do i=1,mo_num
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do j=1,ao_num
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mo_coef_complex(j,i) = ao_ortho_canonical_coef_complex(j,i)
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enddo
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, mo_coef_in_ao_ortho_basis_complex, (ao_num, mo_num) ]
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implicit none
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BEGIN_DOC
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! |MO| coefficients in orthogonalized |AO| basis
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!
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! $C^{-1}.C_{mo}$
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END_DOC
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call zgemm('N','N',ao_num,mo_num,ao_num,(1.d0,0.d0), &
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ao_ortho_cano_coef_inv_cplx, size(ao_ortho_cano_coef_inv_cplx,1),&
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mo_coef_complex, size(mo_coef_complex,1), (0.d0,0.d0), &
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mo_coef_in_ao_ortho_basis_complex, size(mo_coef_in_ao_ortho_basis_complex,1))
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, mo_coef_complex_kpts, (ao_num_per_kpt, mo_num_per_kpt, kpt_num) ]
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implicit none
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BEGIN_DOC
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! nonzero blocks of |MO| coefficients
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!
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END_DOC
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integer :: i,j,k, mo_shft, ao_shft
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mo_coef_complex_kpts = (0.d0,0.d0)
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do k=1,kpt_num
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mo_shft = (k-1)*mo_num_per_kpt
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ao_shft = (k-1)*ao_num_per_kpt
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do i=1,mo_num_per_kpt
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do j=1,ao_num_per_kpt
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mo_coef_complex_kpts(j,i,k) = mo_coef_complex(j+ao_shft,i+mo_shft)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, mo_coef_transp_complex, (mo_num,ao_num) ]
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&BEGIN_PROVIDER [ complex*16, mo_coef_transp_complex_conjg, (mo_num,ao_num) ]
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implicit none
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BEGIN_DOC
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! |MO| coefficients on |AO| basis set
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END_DOC
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integer :: i, j
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do j=1,ao_num
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do i=1,mo_num
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mo_coef_transp_complex(i,j) = mo_coef_complex(j,i)
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mo_coef_transp_complex_conjg(i,j) = dconjg(mo_coef_complex(j,i))
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enddo
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enddo
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END_PROVIDER
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subroutine ao_to_mo_complex(A_ao,LDA_ao,A_mo,LDA_mo)
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implicit none
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BEGIN_DOC
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! Transform A from the AO basis to the MO basis
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! where A is complex in the AO basis
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!
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! C^\dagger.A_ao.C
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END_DOC
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integer, intent(in) :: LDA_ao,LDA_mo
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complex*16, intent(in) :: A_ao(LDA_ao,ao_num)
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complex*16, intent(out) :: A_mo(LDA_mo,mo_num)
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complex*16, allocatable :: T(:,:)
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allocate ( T(ao_num,mo_num) )
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
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call zgemm('N','N', ao_num, mo_num, ao_num, &
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(1.d0,0.d0), A_ao,LDA_ao, &
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mo_coef_complex, size(mo_coef_complex,1), &
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(0.d0,0.d0), T, size(T,1))
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call zgemm('C','N', mo_num, mo_num, ao_num, &
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(1.d0,0.d0), mo_coef_complex,size(mo_coef_complex,1), &
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T, ao_num, &
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(0.d0,0.d0), A_mo, size(A_mo,1))
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deallocate(T)
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end
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subroutine ao_to_mo_noconjg_complex(A_ao,LDA_ao,A_mo,LDA_mo)
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implicit none
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BEGIN_DOC
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! Transform A from the AO basis to the MO basis
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! where A is complex in the AO basis
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!
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! C^T.A_ao.C
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! needed for 4idx tranform in four_idx_novvvv
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END_DOC
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integer, intent(in) :: LDA_ao,LDA_mo
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complex*16, intent(in) :: A_ao(LDA_ao,ao_num)
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complex*16, intent(out) :: A_mo(LDA_mo,mo_num)
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complex*16, allocatable :: T(:,:)
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allocate ( T(ao_num,mo_num) )
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
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call zgemm('N','N', ao_num, mo_num, ao_num, &
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(1.d0,0.d0), A_ao,LDA_ao, &
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mo_coef_complex, size(mo_coef_complex,1), &
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(0.d0,0.d0), T, size(T,1))
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call zgemm('T','N', mo_num, mo_num, ao_num, &
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(1.d0,0.d0), mo_coef_complex,size(mo_coef_complex,1), &
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T, ao_num, &
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(0.d0,0.d0), A_mo, size(A_mo,1))
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deallocate(T)
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end
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subroutine ao_ortho_cano_to_ao_cplx(A_ao,LDA_ao,A,LDA)
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implicit none
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BEGIN_DOC
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! Transform A from the |AO| basis to the orthogonal |AO| basis
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!
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! $C^{-1}.A_{ao}.C^{\dagger-1}$
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END_DOC
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integer, intent(in) :: LDA_ao,LDA
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complex*16, intent(in) :: A_ao(LDA_ao,*)
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complex*16, intent(out) :: A(LDA,*)
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complex*16, allocatable :: T(:,:)
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allocate ( T(ao_num,ao_num) )
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call zgemm('C','N', ao_num, ao_num, ao_num, &
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(1.d0,0.d0), &
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ao_ortho_cano_coef_inv_cplx, size(ao_ortho_cano_coef_inv_cplx,1),&
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A_ao,size(A_ao,1), &
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(0.d0,0.d0), T, size(T,1))
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call zgemm('N','N', ao_num, ao_num, ao_num, (1.d0,0.d0), &
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T, size(T,1), &
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ao_ortho_cano_coef_inv_cplx,size(ao_ortho_cano_coef_inv_cplx,1),&
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(0.d0,0.d0), A, size(A,1))
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deallocate(T)
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end
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