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qp2/src/dft_one_e/e_xc_general.irp.f

55 lines
1.7 KiB
Fortran

BEGIN_PROVIDER [double precision, energy_x, (N_states)]
&BEGIN_PROVIDER [double precision, energy_c, (N_states)]
implicit none
BEGIN_DOC
! correlation and exchange energies general providers.
END_DOC
if(trim(exchange_functional)=="short_range_LDA")then
energy_x = energy_sr_x_LDA
energy_x = energy_sr_x_LDA
else if(exchange_functional.EQ."short_range_PBE")then
energy_x = energy_sr_x_PBE
energy_x = energy_sr_x_PBE
else if(exchange_functional.EQ."PBE")then
energy_x = energy_sr_x_PBE
energy_x = energy_sr_x_PBE
else if(exchange_functional.EQ."LDA")then
energy_x = energy_sr_x_LDA
energy_x = energy_sr_x_LDA
else if(exchange_functional.EQ."None")then
energy_x = 0.d0
energy_x = 0.d0
else if(exchange_functional.EQ."my_functional")then
energy_x = energy_x_new_functional
else
print*, 'Exchange functional required does not exist ...'
print*,'exchange_functional',exchange_functional
stop
endif
if(trim(correlation_functional)=="short_range_LDA")then
energy_c = energy_sr_c_LDA
energy_c = energy_sr_c_LDA
else if(correlation_functional.EQ."short_range_PBE")then
energy_c = energy_sr_c_PBE
energy_c = energy_sr_c_PBE
else if(correlation_functional.EQ."PBE")then
energy_c = energy_sr_c_PBE
energy_c = energy_sr_c_PBE
else if(correlation_functional.EQ."LDA")then
energy_c = energy_sr_c_LDA
energy_c = energy_sr_c_LDA
else if(correlation_functional.EQ."None")then
energy_c = 0.d0
energy_c = 0.d0
else if(correlation_functional.EQ."my_functional")then
energy_c = energy_c_new_functional
else
print*, 'Correlation functional required does not ecist ...'
print*,'correlation_functional',correlation_functional
stop
endif
END_PROVIDER