2020-02-12 23:34:32 +01:00
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BEGIN_PROVIDER [ integer, mo_num_per_kpt ]
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2020-02-12 00:35:28 +01:00
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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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2020-02-12 23:34:32 +01:00
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mo_num_per_kpt = mo_num/kpt_num
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2020-02-12 00:35:28 +01:00
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END_PROVIDER
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2020-01-29 23:23:00 +01:00
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BEGIN_PROVIDER [ complex*16, mo_coef_complex, (ao_num,mo_num) ]
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2020-01-28 22:39:25 +01:00
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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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2020-02-12 23:34:32 +01:00
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logical :: exists
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2020-01-28 22:39:25 +01:00
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PROVIDE ezfio_filename
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if (mpi_master) then
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! Coefs
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2020-02-12 23:34:32 +01:00
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call ezfio_has_mo_basis_mo_coef_complex(exists)
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2020-01-28 22:39:25 +01:00
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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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2020-02-12 23:34:32 +01:00
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stop 'Unable to read mo_coef_complex with MPI'
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2020-01-28 22:39:25 +01:00
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endif
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IRP_ENDIF
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2020-01-29 23:23:00 +01:00
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2020-01-28 22:39:25 +01:00
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if (exists) then
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if (mpi_master) then
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2020-02-12 23:34:32 +01:00
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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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2020-01-28 22:39:25 +01:00
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endif
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IRP_IF MPI
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2020-01-29 23:23:00 +01:00
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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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2020-01-28 22:39:25 +01:00
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if (ierr /= MPI_SUCCESS) then
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2020-02-12 23:34:32 +01:00
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stop 'Unable to read mo_coef_complex with MPI'
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2020-01-28 22:39:25 +01:00
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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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2020-01-29 23:23:00 +01:00
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mo_coef_complex(j,i) = ao_ortho_canonical_coef_complex(j,i)
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2020-01-28 22:39:25 +01:00
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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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2020-03-05 09:00:14 +01:00
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ao_ortho_cano_coef_inv_cplx, size(ao_ortho_cano_coef_inv_cplx,1),&
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2020-01-28 22:39:25 +01:00
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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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2020-02-19 01:32:47 +01:00
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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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2020-01-28 22:39:25 +01:00
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END_PROVIDER
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2020-03-17 23:57:56 +01:00
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2020-01-28 22:39:25 +01:00
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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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2020-02-06 00:50:17 +01:00
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! C^\dagger.A_ao.C
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2020-01-28 22:39:25 +01:00
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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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2020-02-06 00:50:17 +01:00
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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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2020-01-28 22:39:25 +01:00
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2020-03-05 09:00:14 +01:00
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subroutine ao_ortho_cano_to_ao_cplx(A_ao,LDA_ao,A,LDA)
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2020-01-28 22:39:25 +01:00
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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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2020-03-05 09:00:14 +01:00
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ao_ortho_cano_coef_inv_cplx, size(ao_ortho_cano_coef_inv_cplx,1),&
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2020-01-28 22:39:25 +01:00
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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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2020-03-05 09:00:14 +01:00
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ao_ortho_cano_coef_inv_cplx,size(ao_ortho_cano_coef_inv_cplx,1),&
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2020-01-28 22:39:25 +01:00
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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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2020-03-17 23:57:56 +01:00
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!============================================!
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! !
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! kpts !
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! !
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!============================================!
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BEGIN_PROVIDER [ complex*16, mo_coef_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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! Molecular orbital coefficients on |AO| basis set
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!
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! mo_coef_kpts(i,j,k) = coefficient of the i-th |AO| on the jth |MO| in kth kpt
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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, k
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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_kpts 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_kpts(mo_coef_kpts)
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write(*,*) 'Read mo_coef_kpts'
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endif
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IRP_IF MPI
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call MPI_BCAST( mo_coef_kpts, kpt_num*mo_num_per_kpt*ao_num_per_kpt, 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_kpts 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 k=1,kpt_num
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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_kpts(j,i,k) = ao_ortho_canonical_coef_kpts(j,i,k)
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enddo
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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_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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! |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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integer :: k
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do k=1,kpt_num
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call zgemm('N','N',ao_num_per_kpt,mo_num_per_kpt,ao_num_per_kpt,(1.d0,0.d0), &
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ao_ortho_cano_coef_inv_kpts(:,:,k), size(ao_ortho_cano_coef_inv_kpts,1),&
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mo_coef_kpts(:,:,k), size(mo_coef_kpts,1), (0.d0,0.d0), &
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mo_coef_in_ao_ortho_basis_kpts(:,:,k), size(mo_coef_in_ao_ortho_basis_kpts,1))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, mo_coef_transp_kpts, (mo_num_per_kpt,ao_num_per_kpt,kpt_num) ]
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&BEGIN_PROVIDER [ complex*16, mo_coef_transp_kpts_conjg, (mo_num_per_kpt,ao_num_per_kpt,kpt_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, k
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do k=1,kpt_num
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do j=1,ao_num_per_kpt
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do i=1,mo_num_per_kpt
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mo_coef_transp_kpts(i,j,k) = mo_coef_kpts(j,i,k)
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mo_coef_transp_kpts_conjg(i,j,k) = dconjg(mo_coef_kpts(j,i,k))
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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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subroutine ao_to_mo_kpts(A_ao,LDA_ao,A_mo,LDA_mo)
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implicit none
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!todo: check this
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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_per_kpt,kpt_num)
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complex*16, intent(out) :: A_mo(LDA_mo,mo_num_per_kpt,kpt_num)
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complex*16, allocatable :: T(:,:)
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allocate ( T(ao_num_per_kpt,mo_num_per_kpt) )
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
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integer :: k
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do k=1,kpt_num
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call zgemm('N','N', ao_num_per_kpt, mo_num_per_kpt, ao_num_per_kpt, &
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2020-03-18 21:55:53 +01:00
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(1.d0,0.d0), A_ao(:,:,k),LDA_ao, &
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2020-03-17 23:57:56 +01:00
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mo_coef_kpts(:,:,k), size(mo_coef_kpts,1), &
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(0.d0,0.d0), T, size(T,1))
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call zgemm('C','N', mo_num_per_kpt, mo_num_per_kpt, ao_num_per_kpt, &
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(1.d0,0.d0), mo_coef_kpts(:,:,k),size(mo_coef_kpts,1), &
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T, ao_num_per_kpt, &
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(0.d0,0.d0), A_mo(:,:,k), size(A_mo,1))
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enddo
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deallocate(T)
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end
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subroutine ao_to_mo_noconjg_kpts(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_per_kpt,kpt_num)
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complex*16, intent(out) :: A_mo(LDA_mo,mo_num_per_kpt,kpt_num)
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complex*16, allocatable :: T(:,:)
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allocate ( T(ao_num_per_kpt,mo_num_per_kpt) )
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
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integer :: k
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do k=1,kpt_num
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call zgemm('N','N', ao_num_per_kpt, mo_num_per_kpt, ao_num_per_kpt, &
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(1.d0,0.d0), A_ao,LDA_ao, &
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mo_coef_kpts(:,:,k), size(mo_coef_kpts,1), &
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(0.d0,0.d0), T, size(T,1))
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call zgemm('T','N', mo_num_per_kpt, mo_num_per_kpt, ao_num_per_kpt, &
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(1.d0,0.d0), mo_coef_kpts(:,:,k),size(mo_coef_kpts,1), &
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T, ao_num_per_kpt, &
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(0.d0,0.d0), A_mo(:,:,k), size(A_mo,1))
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enddo
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deallocate(T)
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end
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subroutine ao_ortho_cano_to_ao_kpts(A_ao,LDA_ao,A,LDA)
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implicit none
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!todo: check this; no longer using assumed-size arrays
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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,ao_num_per_kpt,kpt_num)
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complex*16, intent(out) :: A(LDA,ao_num_per_kpt,kpt_num)
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|
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complex*16, allocatable :: T(:,:)
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|
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allocate ( T(ao_num_per_kpt,ao_num_per_kpt) )
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|
|
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|
|
integer :: k
|
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|
|
do k=1,kpt_num
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|
call zgemm('C','N', ao_num_per_kpt, ao_num_per_kpt, ao_num_per_kpt, &
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|
(1.d0,0.d0), &
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|
ao_ortho_cano_coef_inv_kpts(:,:,k), size(ao_ortho_cano_coef_inv_kpts,1),&
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|
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|
A_ao(:,:,k),size(A_ao,1), &
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|
|
(0.d0,0.d0), T, size(T,1))
|
|
|
|
|
|
|
|
call zgemm('N','N', ao_num_per_kpt, ao_num_per_kpt, ao_num_per_kpt, (1.d0,0.d0), &
|
|
|
|
T, size(T,1), &
|
|
|
|
ao_ortho_cano_coef_inv_kpts(:,:,k),size(ao_ortho_cano_coef_inv_kpts,1),&
|
|
|
|
(0.d0,0.d0), A(:,:,k), size(A,1))
|
|
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|
enddo
|
|
|
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|
|
|
deallocate(T)
|
|
|
|
end
|
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|
|
|
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|
|
|
|
|
!============================================!
|
|
|
|
! !
|
|
|
|
! elec kpts !
|
|
|
|
! !
|
|
|
|
!============================================!
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, elec_alpha_num_kpts, (kpt_num) ]
|
|
|
|
&BEGIN_PROVIDER [ integer, elec_beta_num_kpts, (kpt_num) ]
|
|
|
|
!todo: reorder? if not integer multiple, use some list of kpts to determine filling order
|
|
|
|
implicit none
|
|
|
|
|
|
|
|
integer :: i,k,kpt
|
|
|
|
|
|
|
|
PROVIDE elec_alpha_num elec_beta_num
|
|
|
|
|
|
|
|
do k=1,kpt_num
|
|
|
|
elec_alpha_num_kpts(k) = 0
|
|
|
|
elec_beta_num_kpts(k) = 0
|
|
|
|
enddo
|
|
|
|
kpt=1
|
|
|
|
do i=1,elec_beta_num
|
|
|
|
elec_alpha_num_kpts(kpt) += 1
|
|
|
|
elec_beta_num_kpts(kpt) += 1
|
|
|
|
kpt += 1
|
|
|
|
if (kpt > kpt_num) then
|
|
|
|
kpt = 1
|
|
|
|
endif
|
|
|
|
enddo
|
|
|
|
do i=elec_beta_num+1,elec_alpha_num
|
|
|
|
elec_alpha_num_kpts(kpt) += 1
|
|
|
|
kpt += 1
|
|
|
|
if (kpt > kpt_num) then
|
|
|
|
kpt = 1
|
|
|
|
endif
|
|
|
|
enddo
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, mo_occ_kpts, (mo_num_per_kpt,kpt_num) ]
|
|
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
|
|
! |MO| occupation numbers
|
|
|
|
END_DOC
|
|
|
|
PROVIDE ezfio_filename elec_beta_num_kpts elec_alpha_num_kpts
|
|
|
|
if (mpi_master) then
|
|
|
|
logical :: exists
|
|
|
|
call ezfio_has_mo_basis_mo_occ_kpts(exists)
|
|
|
|
if (exists) then
|
|
|
|
call ezfio_get_mo_basis_mo_occ_kpts(mo_occ_kpts)
|
|
|
|
else
|
|
|
|
mo_occ_kpts = 0.d0
|
|
|
|
integer :: i,k
|
|
|
|
do k=1,kpt_num
|
|
|
|
do i=1,elec_beta_num_kpts(k)
|
|
|
|
mo_occ_kpts(i,k) = 2.d0
|
|
|
|
enddo
|
|
|
|
do i=elec_beta_num_kpts(k)+1,elec_alpha_num_kpts(k)
|
|
|
|
mo_occ_kpts(i,k) = 1.d0
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
endif
|
|
|
|
write(*,*) 'Read mo_occ_kpts'
|
|
|
|
endif
|
|
|
|
IRP_IF MPI_DEBUG
|
|
|
|
print *, irp_here, mpi_rank
|
|
|
|
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
|
|
|
IRP_ENDIF
|
|
|
|
IRP_IF MPI
|
|
|
|
include 'mpif.h'
|
|
|
|
integer :: ierr
|
|
|
|
call MPI_BCAST( mo_occ_kpts, mo_num_per_kpt*kpt_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
|
|
|
if (ierr /= MPI_SUCCESS) then
|
|
|
|
stop 'Unable to read mo_occ_kpts with MPI'
|
|
|
|
endif
|
|
|
|
IRP_ENDIF
|
|
|
|
|
|
|
|
END_PROVIDER
|