mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-06 22:23:55 +01:00
34 lines
1.1 KiB
Fortran
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
|
|
|
|
|