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This commit is contained in:
Kevin Gasperich 2020-01-29 14:55:04 -06:00
parent 40abfb368a
commit 15f441819e
1 changed files with 0 additions and 8 deletions
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src/utils_periodic/qp2-pbc-diff.txt
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@ -23,16 +23,11 @@ mo_basis
scf scf
finish complex DIIS finish complex DIIS
finish ao_two_e_integral_{alpha,beta}_complex (need reverse index?) finish ao_two_e_integral_{alpha,beta}_complex (need reverse index?)
finish extrapolate_Fock_matrix_complex
finish eigenvectors_Fock_matrix_AO_complex finish eigenvectors_Fock_matrix_AO_complex
mo_two_e_ints mo_two_e_ints
not started not started
done:
mo_one_e_ints
make separate providers for real/imag/complex parts for periodic
@ -341,9 +336,6 @@ src/scf_utils/roothaan_hall_scf_complex.irp.f
subroutine Roothaan_Hall_SCF_complex subroutine Roothaan_Hall_SCF_complex
similar to real similar to real
has soft_touch mo_coef_complex and call to save_mos (see other notes on real/imag parts) has soft_touch mo_coef_complex and call to save_mos (see other notes on real/imag parts)
subroutine extrapolate_Fock_matrix_complex
TODO: check variable types?
complex scratch is being used in dsysvx, should be real
src/scf_utils/scf_density_matrix_ao_complex.irp.f src/scf_utils/scf_density_matrix_ao_complex.irp.f
complex versions of providers complex versions of providers