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https://github.com/QuantumPackage/qp2.git
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108 lines
2.5 KiB
Fortran
108 lines
2.5 KiB
Fortran
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! ---
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BEGIN_PROVIDER [ double precision, good_hermit_tc_fock_mat, (mo_num, mo_num)]
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BEGIN_DOC
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! good_hermit_tc_fock_mat = Hermitian Upper triangular Fock matrix
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!
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! The converged eigenvectors of such matrix yield to orthonormal vectors satisfying the left Brillouin theorem
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END_DOC
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implicit none
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integer :: i, j
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good_hermit_tc_fock_mat = Fock_matrix_tc_mo_tot
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do j = 1, mo_num
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do i = 1, j-1
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good_hermit_tc_fock_mat(i,j) = Fock_matrix_tc_mo_tot(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, hermit_average_tc_fock_mat, (mo_num, mo_num)]
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BEGIN_DOC
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! hermit_average_tc_fock_mat = (F + F^\dagger)/2
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END_DOC
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implicit none
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integer :: i, j
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hermit_average_tc_fock_mat = Fock_matrix_tc_mo_tot
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do j = 1, mo_num
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do i = 1, mo_num
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hermit_average_tc_fock_mat(i,j) = 0.5d0 * (Fock_matrix_tc_mo_tot(j,i) + Fock_matrix_tc_mo_tot(i,j))
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enddo
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enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, grad_hermit]
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implicit none
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BEGIN_DOC
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! square of gradient of the energy
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END_DOC
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if(symetric_fock_tc)then
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grad_hermit = grad_hermit_average_tc_fock_mat
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else
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grad_hermit = grad_good_hermit_tc_fock_mat
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, grad_good_hermit_tc_fock_mat]
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implicit none
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BEGIN_DOC
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! grad_good_hermit_tc_fock_mat = norm of gradients of the upper triangular TC fock
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END_DOC
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integer :: i, j
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grad_good_hermit_tc_fock_mat = 0.d0
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do i = 1, elec_alpha_num
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do j = elec_alpha_num+1, mo_num
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grad_good_hermit_tc_fock_mat += dabs(good_hermit_tc_fock_mat(i,j))
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enddo
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enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, grad_hermit_average_tc_fock_mat]
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implicit none
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BEGIN_DOC
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! grad_hermit_average_tc_fock_mat = norm of gradients of the upper triangular TC fock
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END_DOC
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integer :: i, j
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grad_hermit_average_tc_fock_mat = 0.d0
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do i = 1, elec_alpha_num
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do j = elec_alpha_num+1, mo_num
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grad_hermit_average_tc_fock_mat += dabs(hermit_average_tc_fock_mat(i,j))
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enddo
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enddo
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END_PROVIDER
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! ---
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subroutine save_good_hermit_tc_eigvectors()
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implicit none
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integer :: sign
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character*(64) :: label
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logical :: output
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sign = 1
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label = "Canonical"
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output = .False.
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if(symetric_fock_tc)then
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call mo_as_eigvectors_of_mo_matrix(hermit_average_tc_fock_mat, mo_num, mo_num, label, sign, output)
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else
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call mo_as_eigvectors_of_mo_matrix(good_hermit_tc_fock_mat, mo_num, mo_num, label, sign, output)
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endif
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end subroutine save_good_hermit_tc_eigvectors
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! ---
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