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https://github.com/QuantumPackage/qp2.git
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complex cleanup
This commit is contained in:
Kevin Gasperich
parent
73f24c3130
commit
25d041379b
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@ -50,61 +50,6 @@ subroutine mo_to_ao_no_overlap(A_mo,LDA_mo,A_ao,LDA_ao)
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deallocate(T)
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end
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subroutine mo_to_ao_complex(A_mo,LDA_mo,A_ao,LDA_ao)
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implicit none
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BEGIN_DOC
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! Transform A from the MO basis to the AO basis
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!
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! (S.C).A_mo.(S.C)t
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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_mo(LDA_mo,mo_num)
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complex*16, intent(out) :: A_ao(LDA_ao,ao_num)
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complex*16, allocatable :: T(:,:)
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allocate ( T(mo_num,ao_num) )
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call zgemm('N','C', mo_num, ao_num, mo_num, &
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(1.d0,0.d0), A_mo,size(A_mo,1), &
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S_mo_coef_complex, size(S_mo_coef_complex,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, mo_num, &
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(1.d0,0.d0), S_mo_coef_complex, size(S_mo_coef_complex,1), &
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T, size(T,1), &
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(0.d0,0.d0), A_ao, size(A_ao,1))
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deallocate(T)
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end
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subroutine mo_to_ao_no_overlap_complex(A_mo,LDA_mo,A_ao,LDA_ao)
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implicit none
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BEGIN_DOC
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! Transform A from the MO basis to the S^-1 AO basis
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! Useful for density matrix
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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_mo(LDA_mo,mo_num)
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complex*16, intent(out) :: A_ao(LDA_ao,ao_num)
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complex*16, allocatable :: T(:,:)
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allocate ( T(mo_num,ao_num) )
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
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call zgemm('N','C', mo_num, ao_num, mo_num, &
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(1.d0,0.d0), A_mo,size(A_mo,1), &
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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('N','N', ao_num, ao_num, mo_num, &
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(1.d0,0.d0), mo_coef_complex,size(mo_coef_complex,1), &
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T, size(T,1), &
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(0.d0,0.d0), A_ao, size(A_ao,1))
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deallocate(T)
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end
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BEGIN_PROVIDER [ double precision, S_mo_coef, (ao_num, mo_num) ]
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implicit none
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BEGIN_DOC
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@ -118,17 +63,3 @@ BEGIN_PROVIDER [ double precision, S_mo_coef, (ao_num, mo_num) ]
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, S_mo_coef_complex, (ao_num, mo_num) ]
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implicit none
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BEGIN_DOC
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! Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
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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_overlap_complex, size(ao_overlap_complex,1), &
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mo_coef_complex, size(mo_coef_complex,1), &
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(0.d0,0.d0), &
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S_mo_coef_complex, size(S_mo_coef_complex,1))
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END_PROVIDER
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68
src/mo_one_e_ints/ao_to_mo_complex.irp.f
Normal file
68
src/mo_one_e_ints/ao_to_mo_complex.irp.f
Normal file
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@ -0,0 +1,68 @@
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subroutine mo_to_ao_complex(A_mo,LDA_mo,A_ao,LDA_ao)
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implicit none
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BEGIN_DOC
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! Transform A from the MO basis to the AO basis
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!
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! (S.C).A_mo.(S.C)t
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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_mo(LDA_mo,mo_num)
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complex*16, intent(out) :: A_ao(LDA_ao,ao_num)
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complex*16, allocatable :: T(:,:)
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allocate ( T(mo_num,ao_num) )
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call zgemm('N','C', mo_num, ao_num, mo_num, &
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(1.d0,0.d0), A_mo,size(A_mo,1), &
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S_mo_coef_complex, size(S_mo_coef_complex,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, mo_num, &
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(1.d0,0.d0), S_mo_coef_complex, size(S_mo_coef_complex,1), &
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T, size(T,1), &
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(0.d0,0.d0), A_ao, size(A_ao,1))
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deallocate(T)
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end
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subroutine mo_to_ao_no_overlap_complex(A_mo,LDA_mo,A_ao,LDA_ao)
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implicit none
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BEGIN_DOC
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! Transform A from the MO basis to the S^-1 AO basis
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! Useful for density matrix
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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_mo(LDA_mo,mo_num)
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complex*16, intent(out) :: A_ao(LDA_ao,ao_num)
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complex*16, allocatable :: T(:,:)
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allocate ( T(mo_num,ao_num) )
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
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call zgemm('N','C', mo_num, ao_num, mo_num, &
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(1.d0,0.d0), A_mo,size(A_mo,1), &
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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('N','N', ao_num, ao_num, mo_num, &
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(1.d0,0.d0), mo_coef_complex,size(mo_coef_complex,1), &
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T, size(T,1), &
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(0.d0,0.d0), A_ao, size(A_ao,1))
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deallocate(T)
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end
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BEGIN_PROVIDER [ complex*16, S_mo_coef_complex, (ao_num, mo_num) ]
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implicit none
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BEGIN_DOC
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! Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
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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_overlap_complex, size(ao_overlap_complex,1), &
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mo_coef_complex, size(mo_coef_complex,1), &
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(0.d0,0.d0), &
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S_mo_coef_complex, size(S_mo_coef_complex,1))
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END_PROVIDER
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