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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-21 10:13:26 +02:00
qp2/src/mo_two_e_ints/cholesky.irp.f

52 lines
1.3 KiB
Fortran

BEGIN_PROVIDER [ integer, cholesky_mo_num ]
implicit none
BEGIN_DOC
! Number of Cholesky vectors in MO basis
END_DOC
cholesky_mo_num = cholesky_ao_num
END_PROVIDER
BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_mo_num) ]
implicit none
BEGIN_DOC
! Cholesky vectors in MO basis
END_DOC
integer :: k, i, j
call set_multiple_levels_omp(.False.)
!$OMP PARALLEL DO PRIVATE(k)
do k=1,cholesky_mo_num
do j=1,mo_num
do i=1,mo_num
cholesky_mo(i,j,k) = cholesky_mo_transp(k,i,j)
enddo
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER
BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_mo_num, mo_num, mo_num) ]
implicit none
BEGIN_DOC
! Cholesky vectors in MO basis
END_DOC
double precision, allocatable :: X(:,:,:)
integer :: ierr
print *, 'AO->MO Transformation of Cholesky vectors'
allocate(X(mo_num,cholesky_mo_num,ao_num), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': Allocation failed'
endif
call dgemm('T','N', ao_num*cholesky_mo_num, mo_num, ao_num, 1.d0, &
cholesky_ao, ao_num, mo_coef, ao_num, 0.d0, X, ao_num*cholesky_mo_num)
call dgemm('T','N', cholesky_mo_num*mo_num, mo_num, ao_num, 1.d0, &
X, ao_num, mo_coef, ao_num, 0.d0, cholesky_mo_transp, cholesky_mo_num*mo_num)
deallocate(X)
END_PROVIDER