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tc_scf added var_tc option

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This commit is contained in:
Abdallah Ammar 2023-03-14 21:18:19 +01:00
parent 4ad0a7828b
commit 859f8653de
1 changed files with 29 additions and 9 deletions
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20
src/tc_scf/tc_scf.irp.f
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@ -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
! --- ! ---