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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-13 16:15:18 +02:00

tc_scf added var_tc option

This commit is contained in:
Abdallah Ammar 2023-03-14 21:18:19 +01:00
parent 4ad0a7828b
commit 859f8653de

View File

@ -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