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tc_scf added var_tc option

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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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38
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
@ -27,17 +27,37 @@ program tc_scf
!call orthonormalize_mos() !call orthonormalize_mos()
PROVIDE tcscf_algorithm PROVIDE tcscf_algorithm
if(tcscf_algorithm == 'DIIS') then PROVIDE var_tc
call rh_tcscf_diis()
elseif(tcscf_algorithm == 'Simple') then if(var_tc) then
call rh_tcscf_simple()
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 else
print *, ' not implemented yet', tcscf_algorithm
stop if(tcscf_algorithm == 'DIIS') then
call rh_tcscf_diis()
elseif(tcscf_algorithm == 'Simple') then
call rh_tcscf_simple()
else
print *, ' not implemented yet', tcscf_algorithm
stop
endif
call minimize_tc_orb_angles()
call print_energy_and_mos()
endif endif
call minimize_tc_orb_angles()
call print_energy_and_mos()
end end