mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-06 08:05:58 +02:00
tc_scf added var_tc option
This commit is contained in:
parent
4ad0a7828b
commit
859f8653de
@ -8,7 +8,7 @@ program tc_scf
|
||||
|
||||
implicit none
|
||||
|
||||
print *, 'starting ...'
|
||||
print *, ' starting ...'
|
||||
|
||||
my_grid_becke = .True.
|
||||
my_n_pt_r_grid = 30
|
||||
@ -27,17 +27,37 @@ program tc_scf
|
||||
!call orthonormalize_mos()
|
||||
|
||||
PROVIDE tcscf_algorithm
|
||||
if(tcscf_algorithm == 'DIIS') then
|
||||
call rh_tcscf_diis()
|
||||
elseif(tcscf_algorithm == 'Simple') then
|
||||
call rh_tcscf_simple()
|
||||
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
|
||||
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
|
||||
|
||||
call minimize_tc_orb_angles()
|
||||
call print_energy_and_mos()
|
||||
|
||||
end
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user