PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-28 08:02:33 +02:00
Code Releases Activity

working on complex scf

Browse Source
This commit is contained in:
Kevin Gasperich 2020-01-28 17:32:52 -06:00
parent e805c52cab
commit a63ee551ef
1 changed files with 25 additions and 10 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

35
src/hartree_fock/scf.irp.f
View File

@ -48,16 +48,31 @@ subroutine create_guess
call ezfio_has_mo_basis_mo_coef(exists) call ezfio_has_mo_basis_mo_coef(exists)
if (.not.exists) then if (.not.exists) then
if (mo_guess_type == "HCore") then if (mo_guess_type == "HCore") then
mo_coef = ao_ortho_lowdin_coef if (is_periodic) then
TOUCH mo_coef mo_coef_complex = ao_ortho_lowdin_coef_complex
mo_label = 'Guess' TOUCH mo_coef_complex
call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, & mo_label = 'Guess'
size(mo_one_e_integrals,1), & call mo_as_eigvectors_of_mo_matrix_complex(mo_one_e_integrals_complex, &
size(mo_one_e_integrals,2), & size(mo_one_e_integrals_complex,1), &
mo_label,1,.false.) size(mo_one_e_integrals_complex,2), &
SOFT_TOUCH mo_coef mo_label mo_label,1,.false.)
SOFT_TOUCH mo_coef_complex mo_label
else
mo_coef = ao_ortho_lowdin_coef
TOUCH mo_coef
mo_label = 'Guess'
call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, &
size(mo_one_e_integrals,1), &
size(mo_one_e_integrals,2), &
mo_label,1,.false.)
SOFT_TOUCH mo_coef mo_label
endif
else if (mo_guess_type == "Huckel") then else if (mo_guess_type == "Huckel") then
call huckel_guess if (is_periodic) then
call huckel_guess_complex
else
call huckel_guess
endif
else else
print *, 'Unrecognized MO guess type : '//mo_guess_type print *, 'Unrecognized MO guess type : '//mo_guess_type
stop 1 stop 1
@ -78,7 +93,7 @@ subroutine run
mo_label = "Orthonormalized" mo_label = "Orthonormalized"
call Roothaan_Hall_SCF call roothaan_hall_scf
call ezfio_set_hartree_fock_energy(SCF_energy) call ezfio_set_hartree_fock_energy(SCF_energy)
end end