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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-04 10:53:29 +01:00
qp2/src/mo_basis/mos.irp.f

296 lines
7.9 KiB
Fortran
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2019-01-25 11:39:31 +01:00
BEGIN_PROVIDER [ integer, mo_num ]
implicit none
BEGIN_DOC
! Number of MOs
END_DOC
logical :: has
PROVIDE ezfio_filename
if (mpi_master) then
call ezfio_has_mo_basis_mo_num(has)
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( has, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read mo_num with MPI'
endif
IRP_ENDIF
if (.not.has) then
mo_num = ao_ortho_canonical_num
else
if (mpi_master) then
call ezfio_get_mo_basis_mo_num(mo_num)
endif
IRP_IF MPI
call MPI_BCAST( mo_num, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read mo_num with MPI'
endif
IRP_ENDIF
endif
call write_int(6,mo_num,'mo_num')
ASSERT (mo_num > 0)
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_coef, (ao_num,mo_num) ]
implicit none
BEGIN_DOC
! Molecular orbital coefficients on |AO| basis set
!
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! mo_coef(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
integer :: i, j
double precision, allocatable :: buffer(:,:)
logical :: exists
PROVIDE ezfio_filename
if (mpi_master) then
! Coefs
call ezfio_has_mo_basis_mo_coef(exists)
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(exists, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read mo_coef with MPI'
endif
IRP_ENDIF
if (exists) then
if (mpi_master) then
call ezfio_get_mo_basis_mo_coef(mo_coef)
write(*,*) 'Read mo_coef'
endif
IRP_IF MPI
call MPI_BCAST( mo_coef, mo_num*ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read mo_coef with MPI'
endif
IRP_ENDIF
else
! Orthonormalized AO basis
do i=1,mo_num
do j=1,ao_num
mo_coef(j,i) = ao_ortho_canonical_coef(j,i)
enddo
enddo
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_coef_in_ao_ortho_basis, (ao_num, mo_num) ]
implicit none
BEGIN_DOC
! |MO| coefficients in orthogonalized |AO| basis
!
! $C^{-1}.C_{mo}$
END_DOC
call dgemm('N','N',ao_num,mo_num,ao_num,1.d0, &
ao_ortho_canonical_coef_inv, size(ao_ortho_canonical_coef_inv,1),&
mo_coef, size(mo_coef,1), 0.d0, &
mo_coef_in_ao_ortho_basis, size(mo_coef_in_ao_ortho_basis,1))
END_PROVIDER
BEGIN_PROVIDER [ character*(64), mo_label ]
implicit none
BEGIN_DOC
! |MO| coefficients on |AO| basis set
!
! mo_coef(i,j) = coefficient of the i-th |AO| on the j-th |MO|
!
! mo_label : Label characterizing the |MOs| (local, canonical, natural, etc)
END_DOC
logical :: exists
PROVIDE ezfio_filename
if (mpi_master) then
call ezfio_has_mo_basis_mo_label(exists)
if (exists) then
call ezfio_get_mo_basis_mo_label(mo_label)
mo_label = trim(mo_label)
else
mo_label = 'no_label'
endif
write(*,*) '* mo_label ', trim(mo_label)
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_label, 64, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read mo_label with MPI'
endif
IRP_ENDIF
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_coef_transp, (mo_num,ao_num) ]
implicit none
BEGIN_DOC
! |MO| coefficients on |AO| basis set
END_DOC
integer :: i, j
do j=1,ao_num
do i=1,mo_num
mo_coef_transp(i,j) = mo_coef(j,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_occ, (mo_num) ]
implicit none
BEGIN_DOC
! |MO| occupation numbers
END_DOC
PROVIDE ezfio_filename elec_beta_num elec_alpha_num
if (mpi_master) then
logical :: exists
call ezfio_has_mo_basis_mo_occ(exists)
if (exists) then
call ezfio_get_mo_basis_mo_occ(mo_occ)
else
mo_occ = 0.d0
integer :: i
do i=1,elec_beta_num
mo_occ(i) = 2.d0
enddo
do i=elec_beta_num+1,elec_alpha_num
mo_occ(i) = 1.d0
enddo
endif
write(*,*) 'Read mo_occ'
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, mo_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read mo_occ with MPI'
endif
IRP_ENDIF
END_PROVIDER
subroutine ao_to_mo(A_ao,LDA_ao,A_mo,LDA_mo)
implicit none
BEGIN_DOC
! Transform A from the |AO| basis to the |MO| basis
!
! $C^\dagger.A_{ao}.C$
END_DOC
integer, intent(in) :: LDA_ao,LDA_mo
double precision, intent(in) :: A_ao(LDA_ao,ao_num)
double precision, intent(out) :: A_mo(LDA_mo,mo_num)
double precision, allocatable :: T(:,:)
allocate ( T(ao_num,mo_num) )
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
call dgemm('N','N', ao_num, mo_num, ao_num, &
1.d0, A_ao,LDA_ao, &
mo_coef, size(mo_coef,1), &
0.d0, T, size(T,1))
call dgemm('T','N', mo_num, mo_num, ao_num, &
1.d0, mo_coef,size(mo_coef,1), &
T, ao_num, &
0.d0, A_mo, size(A_mo,1))
deallocate(T)
end
subroutine mix_mo_jk(j,k)
implicit none
integer, intent(in) :: j,k
integer :: i,i_plus,i_minus
BEGIN_DOC
! Rotates the j-th |MO| with the k-th |MO| to give two new |MOs| that are
!
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! * $+ = \frac{1}{\sqrt{2}} ( | j\rangle + | k\rangle)$
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!
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! * $- = \frac{1}{\sqrt{2}} ( | j\rangle - | k\rangle)$
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!
! by convention, the '+' |MO| is in the lowest index (min(j,k))
! by convention, the '-' |MO| is in the highest index (max(j,k))
END_DOC
double precision :: array_tmp(ao_num,2),dsqrt_2
if(j==k)then
print*,'You want to mix two orbitals that are the same !'
print*,'It does not make sense ... '
print*,'Stopping ...'
stop
endif
array_tmp = 0.d0
dsqrt_2 = 1.d0/dsqrt(2.d0)
do i = 1, ao_num
array_tmp(i,1) = dsqrt_2 * (mo_coef(i,j) + mo_coef(i,k))
array_tmp(i,2) = dsqrt_2 * (mo_coef(i,j) - mo_coef(i,k))
enddo
i_plus = min(j,k)
i_minus = max(j,k)
do i = 1, ao_num
mo_coef(i,i_plus) = array_tmp(i,1)
mo_coef(i,i_minus) = array_tmp(i,2)
enddo
end
subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
implicit none
BEGIN_DOC
! Transform A from the |AO| basis to the orthogonal |AO| basis
!
! $C^{-1}.A_{ao}.C^{\dagger-1}$
END_DOC
integer, intent(in) :: LDA_ao,LDA
double precision, intent(in) :: A_ao(LDA_ao,*)
double precision, intent(out) :: A(LDA,*)
double precision, allocatable :: T(:,:)
allocate ( T(ao_num,ao_num) )
call dgemm('T','N', ao_num, ao_num, ao_num, &
1.d0, &
ao_ortho_canonical_coef_inv, size(ao_ortho_canonical_coef_inv,1),&
A_ao,size(A_ao,1), &
0.d0, T, size(T,1))
call dgemm('N','N', ao_num, ao_num, ao_num, 1.d0, &
T, size(T,1), &
ao_ortho_canonical_coef_inv,size(ao_ortho_canonical_coef_inv,1),&
0.d0, A, size(A,1))
deallocate(T)
end