mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-01 10:15:18 +02:00
230 lines
5.4 KiB
Fortran
230 lines
5.4 KiB
Fortran
|
|
! ---
|
|
|
|
subroutine ao_to_mo_bi_ortho(A_ao, LDA_ao, A_mo, LDA_mo)
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! Transform A from the |AO| basis to the BI ORTHONORMAL MOS
|
|
!
|
|
! $C_L^\dagger.A_{ao}.C_R$ where C_L and C_R are the LEFT and RIGHT MO coefs
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
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(:,:)
|
|
|
|
PROVIDE mo_l_coef mo_r_coef
|
|
|
|
allocate ( T(ao_num,mo_num) )
|
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
|
|
|
|
! T = A_ao x mo_r_coef
|
|
call dgemm( 'N', 'N', ao_num, mo_num, ao_num, 1.d0 &
|
|
, A_ao, LDA_ao, mo_r_coef, size(mo_r_coef, 1) &
|
|
, 0.d0, T, size(T, 1) )
|
|
|
|
! A_mo = mo_l_coef.T x T
|
|
call dgemm( 'T', 'N', mo_num, mo_num, ao_num, 1.d0 &
|
|
, mo_l_coef, size(mo_l_coef, 1), T, size(T, 1) &
|
|
, 0.d0, A_mo, LDA_mo )
|
|
|
|
deallocate(T)
|
|
|
|
end subroutine ao_to_mo_bi_ortho
|
|
|
|
! ---
|
|
|
|
subroutine mo_to_ao_bi_ortho(A_mo, LDA_mo, A_ao, LDA_ao)
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! mo_l_coef.T x A_ao x mo_r_coef = A_mo
|
|
! mo_l_coef.T x ao_overlap x mo_r_coef = I
|
|
!
|
|
! ==> A_ao = (ao_overlap x mo_r_coef) x A_mo x (ao_overlap x mo_l_coef).T
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer, intent(in) :: LDA_ao, LDA_mo
|
|
double precision, intent(in) :: A_mo(LDA_mo,mo_num)
|
|
double precision, intent(out) :: A_ao(LDA_ao,ao_num)
|
|
double precision, allocatable :: tmp_1(:,:), tmp_2(:,:)
|
|
|
|
PROVIDE mo_l_coef mo_r_coef
|
|
|
|
! ao_overlap x mo_r_coef
|
|
allocate( tmp_1(ao_num,mo_num) )
|
|
call dgemm( 'N', 'N', ao_num, mo_num, ao_num, 1.d0 &
|
|
, ao_overlap, size(ao_overlap, 1), mo_r_coef, size(mo_r_coef, 1) &
|
|
, 0.d0, tmp_1, size(tmp_1, 1) )
|
|
|
|
! (ao_overlap x mo_r_coef) x A_mo
|
|
allocate( tmp_2(ao_num,mo_num) )
|
|
call dgemm( 'N', 'N', ao_num, mo_num, mo_num, 1.d0 &
|
|
, tmp_1, size(tmp_1, 1), A_mo, LDA_mo &
|
|
, 0.d0, tmp_2, size(tmp_2, 1) )
|
|
|
|
! ao_overlap x mo_l_coef
|
|
tmp_1 = 0.d0
|
|
call dgemm( 'N', 'N', ao_num, mo_num, ao_num, 1.d0 &
|
|
, ao_overlap, size(ao_overlap, 1), mo_l_coef, size(mo_l_coef, 1) &
|
|
, 0.d0, tmp_1, size(tmp_1, 1) )
|
|
|
|
! (ao_overlap x mo_r_coef) x A_mo x (ao_overlap x mo_l_coef).T
|
|
call dgemm( 'N', 'T', ao_num, ao_num, mo_num, 1.d0 &
|
|
, tmp_2, size(tmp_2, 1), tmp_1, size(tmp_1, 1) &
|
|
, 0.d0, A_ao, LDA_ao )
|
|
|
|
deallocate(tmp_1, tmp_2)
|
|
|
|
end subroutine mo_to_ao_bi_ortho
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, mo_r_coef, (ao_num, mo_num) ]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! Molecular right-orbital coefficients on |AO| basis set
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: i, j
|
|
logical :: exists
|
|
|
|
PROVIDE ezfio_filename
|
|
|
|
if (mpi_master) then
|
|
call ezfio_has_bi_ortho_mos_mo_r_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_r_coef with MPI'
|
|
endif
|
|
IRP_ENDIF
|
|
|
|
if (exists) then
|
|
if (mpi_master) then
|
|
call ezfio_get_bi_ortho_mos_mo_r_coef(mo_r_coef)
|
|
write(*,*) 'Read mo_r_coef'
|
|
endif
|
|
IRP_IF MPI
|
|
call MPI_BCAST(mo_r_coef, mo_num*ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
|
if (ierr /= MPI_SUCCESS) then
|
|
stop 'Unable to read mo_r_coef with MPI'
|
|
endif
|
|
IRP_ENDIF
|
|
else
|
|
|
|
print*, 'mo_r_coef are mo_coef'
|
|
do i = 1, mo_num
|
|
do j = 1, ao_num
|
|
mo_r_coef(j,i) = mo_coef(j,i)
|
|
enddo
|
|
enddo
|
|
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, mo_l_coef, (ao_num, mo_num) ]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! Molecular left-orbital coefficients on |AO| basis set
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: i, j
|
|
logical :: exists
|
|
|
|
PROVIDE ezfio_filename
|
|
|
|
if (mpi_master) then
|
|
call ezfio_has_bi_ortho_mos_mo_l_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_l_coef with MPI'
|
|
endif
|
|
IRP_ENDIF
|
|
|
|
if (exists) then
|
|
if (mpi_master) then
|
|
call ezfio_get_bi_ortho_mos_mo_l_coef(mo_l_coef)
|
|
write(*,*) 'Read mo_l_coef'
|
|
endif
|
|
IRP_IF MPI
|
|
call MPI_BCAST(mo_l_coef, mo_num*ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
|
if (ierr /= MPI_SUCCESS) then
|
|
stop 'Unable to read mo_l_coef with MPI'
|
|
endif
|
|
IRP_ENDIF
|
|
else
|
|
|
|
print*, 'mo_l_coef are mo_coef'
|
|
do i = 1, mo_num
|
|
do j = 1, ao_num
|
|
mo_l_coef(j,i) = mo_coef(j,i)
|
|
enddo
|
|
enddo
|
|
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, mo_r_coef_transp, (mo_num, ao_num)]
|
|
|
|
implicit none
|
|
integer :: j, m
|
|
do j = 1, mo_num
|
|
do m = 1, ao_num
|
|
mo_r_coef_transp(j,m) = mo_r_coef(m,j)
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, mo_l_coef_transp, (mo_num, ao_num)]
|
|
|
|
implicit none
|
|
integer :: j, m
|
|
do j = 1, mo_num
|
|
do m = 1, ao_num
|
|
mo_l_coef_transp(j,m) = mo_l_coef(m,j)
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
|