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qp2/scripts/functionals/do_not_touch_func/e_x.irp.f

34 lines
1.1 KiB
Fortran

BEGIN_PROVIDER[double precision, energy_x_new_functional, (N_states) ]
&BEGIN_PROVIDER[double precision, energy_c_new_functional, (N_states) ]
implicit none
BEGIN_DOC
! energy_x_new_functional = define here your functional
! energy_c_new_functional = define here your functional
END_DOC
energy_x_new_functional = 0.d0
energy_c_new_functional = 0.d0
if(trim(new_exchange_functional)=="your_new_keyword")then
energy_x_new_functional = 0.d0 ! replace by your new provider
else if(new_exchange_functional.EQ."None")then
energy_x_new_functional = 0.d0 ! replace by your new provider
else
print*, 'Exchange functional required does not exist ...'
print*,'new_exchange_functional',new_exchange_functional
stop
endif
if(trim(new_correlation_functional)=="your_new_keyword")then
energy_c_new_functional = 0.d0 ! replace by your new provider
else if(new_correlation_functional.EQ."None")then
energy_c_new_functional = 0.d0 ! replace by your new provider
else
print*, 'Correlation functional required does not exist ...'
print*,'new_correlation_functional',new_correlation_functional
stop
endif
END_PROVIDER