mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-24 05:13:48 +01:00
more work on complex mos; created separate file for complex mos
This commit is contained in:
Kevin Gasperich
parent
b950e40df4
commit
79b75a11f7
@ -93,82 +93,6 @@ BEGIN_PROVIDER [ double precision, mo_coef, (ao_num,mo_num) ]
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endif
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endif
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_coef_imag, (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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double precision, allocatable :: buffer(:,:)
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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_imag(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_imag 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_imag(mo_coef_imag)
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write(*,*) 'Read mo_coef_imag'
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endif
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IRP_IF MPI
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call MPI_BCAST( mo_coef_imag, mo_num*ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read mo_coef_imag 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_imag(j,i) = 0.d0
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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_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_complex(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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double precision, allocatable :: buffer(:,:)
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logical :: exists
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PROVIDE ezfio_filename
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provide mo_coef mo_coef_imag
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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) = dcmplx(mo_coef(j,i),mo_coef_imag(j,i))
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_coef_in_ao_ortho_basis, (ao_num, mo_num) ]
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BEGIN_PROVIDER [ double precision, mo_coef_in_ao_ortho_basis, (ao_num, mo_num) ]
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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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@ -303,35 +227,6 @@ subroutine ao_to_mo(A_ao,LDA_ao,A_mo,LDA_mo)
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deallocate(T)
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deallocate(T)
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end
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end
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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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! Ct.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 mix_mo_jk(j,k)
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subroutine mix_mo_jk(j,k)
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implicit none
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implicit none
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@ -347,28 +242,43 @@ subroutine mix_mo_jk(j,k)
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! by convention, the '+' |MO| is in the lowest index (min(j,k))
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! by convention, the '+' |MO| is in the lowest index (min(j,k))
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! by convention, the '-' |MO| is in the highest index (max(j,k))
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! by convention, the '-' |MO| is in the highest index (max(j,k))
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END_DOC
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END_DOC
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double precision :: array_tmp(ao_num,2),dsqrt_2
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if(j==k)then
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if(j==k)then
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print*,'You want to mix two orbitals that are the same !'
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print*,'You want to mix two orbitals that are the same !'
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print*,'It does not make sense ... '
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print*,'It does not make sense ... '
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print*,'Stopping ...'
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print*,'Stopping ...'
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stop
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stop
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endif
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endif
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array_tmp = 0.d0
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double precision :: dsqrt_2
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dsqrt_2 = 1.d0/dsqrt(2.d0)
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dsqrt_2 = 1.d0/dsqrt(2.d0)
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i_plus = min(j,k)
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i_minus = max(j,k)
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if (is_periodic) then
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complex*16 :: array_tmp_c(ao_num,2)
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array_tmp_c = (0.d0,0.d0)
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do i = 1, ao_num
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array_tmp_c(i,1) = dsqrt_2 * (mo_coef_complex(i,j) + mo_coef_complex(i,k))
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array_tmp_c(i,2) = dsqrt_2 * (mo_coef_complex(i,j) - mo_coef_complex(i,k))
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enddo
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do i = 1, ao_num
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mo_coef_complex(i,i_plus) = array_tmp_c(i,1)
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mo_coef_complex(i,i_minus) = array_tmp_c(i,2)
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enddo
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else
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double precision :: array_tmp(ao_num,2)
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array_tmp = 0.d0
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do i = 1, ao_num
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do i = 1, ao_num
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array_tmp(i,1) = dsqrt_2 * (mo_coef(i,j) + mo_coef(i,k))
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array_tmp(i,1) = dsqrt_2 * (mo_coef(i,j) + mo_coef(i,k))
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array_tmp(i,2) = dsqrt_2 * (mo_coef(i,j) - mo_coef(i,k))
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array_tmp(i,2) = dsqrt_2 * (mo_coef(i,j) - mo_coef(i,k))
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enddo
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enddo
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i_plus = min(j,k)
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i_minus = max(j,k)
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do i = 1, ao_num
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do i = 1, ao_num
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mo_coef(i,i_plus) = array_tmp(i,1)
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mo_coef(i,i_plus) = array_tmp(i,1)
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mo_coef(i,i_minus) = array_tmp(i,2)
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mo_coef(i,i_minus) = array_tmp(i,2)
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enddo
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enddo
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endif
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end
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end
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subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
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subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
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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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163
src/mo_basis/mos_complex.irp.f
Normal file
163
src/mo_basis/mos_complex.irp.f
Normal file
@ -0,0 +1,163 @@
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BEGIN_PROVIDER [ double precision, mo_coef_imag, (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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double precision, allocatable :: buffer(:,:)
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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_imag(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_imag 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_imag(mo_coef_imag)
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write(*,*) 'Read mo_coef_imag'
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endif
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IRP_IF MPI
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call MPI_BCAST( mo_coef_imag, mo_num*ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read mo_coef_imag 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_imag(j,i) = 0.d0
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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_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_complex(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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PROVIDE ezfio_filename
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provide mo_coef mo_coef_imag
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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) = dcmplx(mo_coef(j,i),mo_coef_imag(j,i))
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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_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_canonical_coef_inv_complex, size(ao_ortho_canonical_coef_inv_complex,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_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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! Ct.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_ortho_cano_to_ao_complex(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_canonical_coef_inv_complex, size(ao_ortho_canonical_coef_inv_complex,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_canonical_coef_inv_complex,size(ao_ortho_canonical_coef_inv_complex,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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