2020-07-06 20:57:27 +02:00
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subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
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2019-03-13 11:07:31 +01:00
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! Select GGA exchange functional for energy calculation
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implicit none
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include 'parameters.h'
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! Input variables
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2021-10-25 12:20:25 +02:00
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integer,intent(in) :: DFA
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2019-03-13 11:07:31 +01:00
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rho(nGrid)
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2021-10-25 12:20:25 +02:00
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double precision,intent(in) :: drho(ncart,nGrid)
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2019-03-13 11:07:31 +01:00
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! Output variables
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double precision :: Ex
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select case (DFA)
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2021-10-25 12:20:25 +02:00
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case (1)
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2019-03-13 11:07:31 +01:00
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2020-07-06 20:57:27 +02:00
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call UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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2019-03-13 11:07:31 +01:00
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2021-10-25 12:20:25 +02:00
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case (2)
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2019-03-13 11:07:31 +01:00
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2020-07-06 20:57:27 +02:00
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call UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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2019-03-13 11:07:31 +01:00
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2021-10-25 12:20:25 +02:00
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case (3)
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2021-02-12 10:41:01 +01:00
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call UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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2019-03-13 11:07:31 +01:00
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case default
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2020-04-06 22:27:13 +02:00
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call print_warning('!!! GGA exchange energy not available !!!')
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2019-03-13 11:07:31 +01:00
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stop
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end select
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2020-07-06 20:57:27 +02:00
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end subroutine unrestricted_gga_exchange_energy
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