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Merge pull request #265 from AbdAmmar/dev-stable-tc-scf

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Dev stable tc scf
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AbdAmmar 2023-03-14 21:27:45 +01:00 committed by GitHub
commit bea45d618f
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1 changed files with 29 additions and 9 deletions
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22
src/tc_scf/tc_scf.irp.f
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@ -8,7 +8,7 @@ program tc_scf
implicit none implicit none
print *, 'starting ...' print *, ' starting ...'
my_grid_becke = .True. my_grid_becke = .True.
my_n_pt_r_grid = 30 my_n_pt_r_grid = 30
@ -27,6 +27,23 @@ program tc_scf
!call orthonormalize_mos() !call orthonormalize_mos()
PROVIDE tcscf_algorithm PROVIDE tcscf_algorithm
PROVIDE var_tc
if(var_tc) then
print *, ' VAR-TC'
if(tcscf_algorithm == 'DIIS') then
print*, ' NOT implemented yet'
elseif(tcscf_algorithm == 'Simple') then
call rh_vartcscf_simple()
else
print *, ' not implemented yet', tcscf_algorithm
stop
endif
else
if(tcscf_algorithm == 'DIIS') then if(tcscf_algorithm == 'DIIS') then
call rh_tcscf_diis() call rh_tcscf_diis()
elseif(tcscf_algorithm == 'Simple') then elseif(tcscf_algorithm == 'Simple') then
@ -39,6 +56,9 @@ program tc_scf
call minimize_tc_orb_angles() call minimize_tc_orb_angles()
call print_energy_and_mos() call print_energy_and_mos()
endif
end end
! --- ! ---