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complex mo guess
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@ -5,9 +5,19 @@ subroutine hcore_guess
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implicit none
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character*(64) :: label
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label = "Guess"
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call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, &
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size(mo_one_e_integrals,1), &
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size(mo_one_e_integrals,2),label,1,.false.)
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call save_mos
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SOFT_TOUCH mo_coef mo_label
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if (is_periodic) then
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call mo_as_eigvectors_of_mo_matrix_complex(mo_one_e_integrals_complex, &
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size(mo_one_e_integrals_complex,1), &
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size(mo_one_e_integrals_complex,2),label,1,.false.)
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call save_mos
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!TODO: is this correct? decide how to handle separate real/imag parts of mo_coef
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SOFT_TOUCH mo_coef_complex mo_label
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else
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call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, &
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size(mo_one_e_integrals,1), &
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size(mo_one_e_integrals,2),label,1,.false.)
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call save_mos
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SOFT_TOUCH mo_coef mo_label
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endif
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end
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48
src/mo_guess/mo_ortho_lowdin_complex.irp.f
Normal file
48
src/mo_guess/mo_ortho_lowdin_complex.irp.f
Normal file
@ -0,0 +1,48 @@
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BEGIN_PROVIDER [complex*16, ao_ortho_lowdin_coef_complex, (ao_num,ao_num)]
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implicit none
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BEGIN_DOC
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! matrix of the coefficients of the mos generated by the
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! orthonormalization by the S^{-1/2} canonical transformation of the aos
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! ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
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END_DOC
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integer :: i,j,k,l
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complex*16, allocatable :: tmp_matrix(:,:)
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allocate (tmp_matrix(ao_num,ao_num))
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tmp_matrix(:,:) = (0.d0,0.d0)
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do j=1, ao_num
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tmp_matrix(j,j) = (1.d0,0.d0)
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enddo
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call ortho_lowdin_complex(ao_overlap_complex,ao_num,ao_num,tmp_matrix,ao_num,ao_num)
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do i=1, ao_num
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do j=1, ao_num
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ao_ortho_lowdin_coef_complex(j,i) = tmp_matrix(i,j)
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enddo
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enddo
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deallocate(tmp_matrix)
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END_PROVIDER
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BEGIN_PROVIDER [complex*16, ao_ortho_lowdin_overlap_complex, (ao_num,ao_num)]
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implicit none
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BEGIN_DOC
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! overlap matrix of the ao_ortho_lowdin
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! supposed to be the Identity
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END_DOC
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integer :: i,j,k,l
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complex*16 :: c
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do j=1, ao_num
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do i=1, ao_num
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ao_ortho_lowdin_overlap_complex(i,j) = (0.d0,0.d0)
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enddo
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enddo
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do k=1, ao_num
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do j=1, ao_num
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c = (0.d0,0.d0)
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do l=1, ao_num
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c += dconjg(ao_ortho_lowdin_coef_complex(j,l)) * ao_overlap_complex(k,l)
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enddo
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do i=1, ao_num
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ao_ortho_lowdin_overlap_complex(i,j) += ao_ortho_lowdin_coef_complex(i,k) * c
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enddo
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enddo
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enddo
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END_PROVIDER
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@ -23,3 +23,29 @@ BEGIN_PROVIDER [double precision, ao_ortho_canonical_nucl_elec_integrals, (mo_nu
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!$OMP END PARALLEL DO
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END_PROVIDER
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BEGIN_PROVIDER [complex*16, ao_ortho_canonical_nucl_elec_integrals_complex, (mo_num,mo_num)]
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implicit none
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integer :: i1,j1,i,j
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complex*16 :: c_i1,c_j1
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ao_ortho_canonical_nucl_elec_integrals_complex = (0.d0,0.d0)
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!$OMP PARALLEL DO DEFAULT(none) &
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!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
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!$OMP SHARED(mo_num,ao_num,ao_ortho_canonical_coef_complex, &
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!$OMP ao_ortho_canonical_nucl_elec_integrals_complex, ao_integrals_n_e_complex)
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do i = 1, mo_num
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do j = 1, mo_num
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do i1 = 1,ao_num
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c_i1 = ao_ortho_canonical_coef_complex(i1,i)
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do j1 = 1,ao_num
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c_j1 = c_i1*dconjg(ao_ortho_canonical_coef_complex(j1,j))
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ao_ortho_canonical_nucl_elec_integrals_complex(j,i) = &
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ao_ortho_canonical_nucl_elec_integrals_complex(j,i) + &
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c_j1 * ao_integrals_n_e_complex(j1,i1)
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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@ -23,3 +23,29 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_nucl_elec_integrals, (mo_num,m
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!$OMP END PARALLEL DO
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END_PROVIDER
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BEGIN_PROVIDER [complex*16, ao_ortho_lowdin_nucl_elec_integrals_complex, (mo_num,mo_num)]
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implicit none
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integer :: i1,j1,i,j
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complex*16 :: c_i1,c_j1
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ao_ortho_lowdin_nucl_elec_integrals = (0.d0,0.d0)
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!$OMP PARALLEL DO DEFAULT(none) &
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!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
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!$OMP SHARED(mo_num,ao_num,ao_ortho_lowdin_coef_complex, &
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!$OMP ao_ortho_lowdin_nucl_elec_integrals_complex, ao_integrals_n_e_complex)
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do i = 1, mo_num
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do j = 1, mo_num
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do i1 = 1,ao_num
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c_i1 = ao_ortho_lowdin_coef_complex(i1,i)
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do j1 = 1,ao_num
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c_j1 = c_i1*dconjg(ao_ortho_lowdin_coef_complex(j1,j))
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ao_ortho_lowdin_nucl_elec_integrals_complex(j,i) = &
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ao_ortho_lowdin_nucl_elec_integrals_complex(j,i) + &
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c_j1 * ao_integrals_n_e_complex(j1,i1)
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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