mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 21:03:56 +01:00
parent
9a77f8d342
commit
e89d623be5
5
plugins/NOFT/.gitignore
vendored
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5
plugins/NOFT/.gitignore
vendored
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@ -0,0 +1,5 @@
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IRPF90_temp/
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IRPF90_man/
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irpf90.make
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irpf90_entities
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tags
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19
plugins/NOFT/EZFIO.cfg
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19
plugins/NOFT/EZFIO.cfg
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@ -0,0 +1,19 @@
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[do_JK_functionals]
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type: logical
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doc: Compute energies for JK-only functionals
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interface: ezfio,provider,ocaml
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default: True
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[do_JKL_functionals]
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type: logical
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doc: Compute energies for JKL-only functionals (PNOFs)
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interface: ezfio,provider,ocaml
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default: True
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[do_PT2_NOFT]
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type: logical
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doc: Compute PT2 correction for NOFT
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interface: ezfio,provider,ocaml
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default: False
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1
plugins/NOFT/NEEDED_CHILDREN_MODULES
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1
plugins/NOFT/NEEDED_CHILDREN_MODULES
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@ -0,0 +1 @@
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Hartree_Fock Determinants
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72
plugins/NOFT/NOFT.irp.f
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72
plugins/NOFT/NOFT.irp.f
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@ -0,0 +1,72 @@
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program NOFT
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implicit none
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BEGIN_DOC
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! Natural orbital functional theory module
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END_DOC
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PROVIDE mo_bielec_integrals_in_map
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integer :: i,j
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integer :: nMO,FL
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double precision :: ET,EV
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double precision :: integral,get_mo_bielec_integral
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double precision,allocatable :: n(:)
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print*, ''
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print*, '*******************************'
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print*, '*** NOFT functionals ***'
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print*, '*******************************'
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print*, ''
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print*, 'SD = single determinant'
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print*, 'MBB = Muller, Buijse and Baerends'
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print*, 'POWER = Cioslowski and Pernal'
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print*, 'BCC2 = Gritsenko and coworkers'
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print*, 'CA = Csanyi and Arias'
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print*, 'CGA = Csanyi, Goedecker and Arias'
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print*, 'GU = Goedecker and Umrigar'
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print*, 'ML = Marques and Lathiotakis'
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print*, 'MLSIC = ML with self-interaction correction'
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print*, 'PNOF2 = Piris natural orbital functional 2 (bug)'
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print*, 'PNOF3 = Piris natural orbital functional 3'
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print*, 'PNOF4 = Piris natural orbital functional 4'
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print*, 'PNOF5 = Piris natural orbital functional 5 (NYI)'
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print*, 'PNOF6x = Piris natural orbital functional 6 (x = d, u, h)'
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print*, 'PNOF7 = Piris natural orbital functional 7 (NYI)'
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print*, ''
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print*, '*******************************'
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print*, ''
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print*, '*******************************'
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print*, '*** NOFT energies ***'
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print*, '*******************************'
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print*, ''
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! Occupation numbers
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nMO = mo_tot_num
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FL = elec_num/2
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allocate(n(nMO))
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n(1:nMO) = 0.5d0*mo_occ(1:mo_tot_num)
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! Compute core energies
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call NOFT_core(nMO,ET,EV,n)
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! JK-only functionals
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if(do_JK_functionals) call NOFT_JKfunc(nMO,FL,ET,EV,n)
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! JKL-only functionals
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if(do_JKL_functionals) call NOFT_JKLfunc(nMO,FL,ET,EV,n)
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! PT2-NOFT correction
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if(do_PT2_NOFT) call NOFT_JKLfunc(nMO,FL,n)
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! End
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print*, '*******************************'
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print*, ''
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end
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484
plugins/NOFT/NOFT_JKLfunc.irp.f
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484
plugins/NOFT/NOFT_JKLfunc.irp.f
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@ -0,0 +1,484 @@
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subroutine NOFT_JKLfunc(nMO,FL,ET,EV,n)
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! JKL-only functionals for NOFT
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END_DOC
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PROVIDE mo_bielec_integrals_in_map
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! Input variables
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integer,intent(in) :: nMO,FL
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double precision,intent(in) :: ET,EV
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double precision,intent(in) :: n(nMO)
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! Local variables
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integer :: i,j
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double precision :: EJ_SD,EK_SD
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double precision :: EJ_PNOF2,EJ_PNOF3,EJ_PNOF4,EJ_PNOF5,EJ_PNOF6d,EJ_PNOF6u,EJ_PNOF6h,EJ_PNOF7
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double precision :: EK_PNOF2,EK_PNOF3,EK_PNOF4,EK_PNOF5,EK_PNOF6d,EK_PNOF6u,EK_PNOF6h,EK_PNOF7
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double precision :: EL_PNOF2,EL_PNOF3,EL_PNOF4,EL_PNOF5,EL_PNOF6d,EL_PNOF6u,EL_PNOF6h,EL_PNOF7
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double precision :: E_PNOF2,E_PNOF3,E_PNOF4,E_PNOF5,E_PNOF6d,E_PNOF6u,E_PNOF6h,E_PNOF7
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double precision :: get_mo_bielec_integral
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double precision :: SF,Sd,Su,Sh,Delta_ij,T_ij,Pi_ij
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double precision,allocatable :: h(:),kappa(:),gam(:),Jint(:,:),Kint(:,:),Lint(:,:)
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! memory allocation
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allocate(h(nMO),kappa(nMO),gam(nMO),Jint(nMO,nMO),Kint(nMO,nMO),Lint(nMO,nMO))
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! Useful quantities
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h(1:nMO) = 1d0 - n(1:nMO)
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SF = 0d0
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do i=1,FL
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SF = SF + h(i)
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enddo
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! Useful quantities for PNOF6
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do i=1,FL
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kappa(i) = h(i)*exp(-SF)
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enddo
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do i=FL+1,nMO
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kappa(i) = n(i)*exp(-SF)
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enddo
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gam(:) = 0d0
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do i=1,nMO
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do j=i,FL
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gam(i) = gam(i) + kappa(j)
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enddo
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gam(i) = n(i)*h(i) + kappa(i)*kappa(i) - kappa(i)*gam(i)
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enddo
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Sd = 0d0
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do i=1,FL
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Sd = Sd + gam(i)
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enddo
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Su = 0d0
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do i=FL+1,nMO
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Su = Su + gam(i)
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enddo
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Sh = 0.5d0*(Sd + Su)
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! Coulomb, exchange and time-inversion integrals
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do i=1,nMO
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do j=1,nMO
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Jint(i,j) = get_mo_bielec_integral(i,j,i,j,mo_integrals_map)
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Kint(i,j) = get_mo_bielec_integral(i,j,j,i,mo_integrals_map)
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Lint(i,j) = get_mo_bielec_integral(i,i,j,j,mo_integrals_map)
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enddo
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enddo
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!****************************************
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!*** Coulomb and exchange parts of SD ***
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!****************************************
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EJ_SD = +2d0*dot_product(n,matmul(Jint,n))
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EK_SD = -1d0*dot_product(n,matmul(Kint,n))
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! *************
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! *** PNOF2 ***
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! *************
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EJ_PNOF2 = 0d0
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EK_PNOF2 = 0d0
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EL_PNOF2 = 0d0
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do i=1,nMO
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do j=1,nMO
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if(i == j) then
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Delta_ij = n(i)*n(j)
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T_ij = 0d0
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Pi_ij = sqrt(n(i)*n(j))
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elseif(i <= FL .and. j <= FL) then
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Delta_ij = h(i)*h(j)
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T_ij = n(i)*n(j) - Delta_ij
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Pi_ij = sqrt(n(i)*n(j)) + sqrt(h(i)*h(j)) + T_ij
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elseif(i <= FL .and. j > FL) then
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Delta_ij = n(j)*h(i)*(1d0 - SF)/SF
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T_ij = n(i)*n(j) - Delta_ij
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Pi_ij = sqrt(n(i)*n(j)) - sqrt(n(j)*h(i)) + T_ij
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elseif(i > FL .and. j <= FL) then
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Delta_ij = n(i)*h(j)*(1d0 - SF)/SF
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T_ij = n(i)*n(j) - Delta_ij
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Pi_ij = sqrt(n(i)*n(j)) - sqrt(n(i)*h(j)) + T_ij
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elseif(i > FL .and. j > FL) then
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Delta_ij = n(i)*n(j)
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T_ij = n(i)*n(j) - Delta_ij
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Pi_ij = T_ij
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else
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Delta_ij = 0d0
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T_ij = 0d0
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Pi_ij = 0d0
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endif
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EJ_PNOF2 = EJ_PNOF2 - 2d0*Delta_ij*Jint(i,j)
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EK_PNOF2 = EK_PNOF2 + Delta_ij*Kint(i,j)
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EL_PNOF2 = EL_PNOF2 + Pi_ij*Lint(i,j)
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enddo
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enddo
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! *************
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! *** PNOF3 ***
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! *************
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EJ_PNOF3 = 0d0
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EK_PNOF3 = 0d0
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EL_PNOF3 = 0d0
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do i=1,nMO
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do j=1,nMO
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if(i == j) then
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Delta_ij = n(i)*n(j)
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Pi_ij = sqrt(n(i)*n(j))
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elseif(i <= FL .and. j <= FL) then
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Delta_ij = h(i)*h(j)
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Pi_ij = n(i)*n(j) - sqrt(n(i)*n(j))
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elseif(i <= FL .and. j > FL) then
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Delta_ij = n(j)*h(i)*(1d0 - SF)/SF
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Pi_ij = n(i)*n(j) - sqrt(n(i)*n(j)) - sqrt(n(j)*h(i))
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elseif(i > FL .and. j <= FL) then
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Delta_ij = n(i)*h(j)*(1d0 - SF)/SF
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Pi_ij = n(i)*n(j) - sqrt(n(i)*n(j)) - sqrt(n(i)*h(j))
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elseif(i > FL .and. j > FL) then
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Delta_ij = n(i)*n(j)
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Pi_ij = n(i)*n(j) + sqrt(n(i)*n(j))
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else
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Delta_ij = 0d0
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Pi_ij = 0d0
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endif
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EJ_PNOF3 = EJ_PNOF3 - Delta_ij*Jint(i,j)
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EK_PNOF3 = EK_PNOF3
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EL_PNOF3 = EL_PNOF3 + Pi_ij*Lint(i,j)
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enddo
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enddo
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! *************
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! *** PNOF4 ***
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! *************
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EJ_PNOF4 = 0d0
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EK_PNOF4 = 0d0
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EL_PNOF4 = 0d0
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do i=1,nMO
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do j=1,nMO
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if(i == j) then
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Delta_ij = n(i)*n(j)
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Pi_ij = sqrt(n(i)*n(j))
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elseif(i <= FL .and. j <= FL) then
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Delta_ij = h(i)*h(j)
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Pi_ij = - sqrt(h(i)*h(j))
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elseif(i <= FL .and. j > FL) then
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Delta_ij = n(j)*h(i)*(1d0 - SF)/SF
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Pi_ij = - sqrt( (h(i)*n(j)/SF) * (n(i)-n(j)+h(i)*n(j)/SF))
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elseif(i > FL .and. j <= FL) then
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Delta_ij = n(i)*h(j)*(1d0 - SF)/SF
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Pi_ij = - sqrt( (h(j)*n(i)/SF) * (n(j)-n(i)+h(j)*n(i)/SF))
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elseif(i > FL .and. j >= FL) then
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Delta_ij = n(i)*n(j)
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Pi_ij = sqrt(n(i)*n(j))
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else
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Delta_ij = 0d0
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Pi_ij = 0d0
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endif
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EJ_PNOF4 = EJ_PNOF4 - 2d0*Delta_ij*Jint(i,j)
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EK_PNOF4 = EK_PNOF4 + Delta_ij*Kint(i,j)
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EL_PNOF4 = EL_PNOF4 + Pi_ij*Lint(i,j)
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enddo
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enddo
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! **************
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! *** PNOF6d ***
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! **************
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EJ_PNOF6d = 0d0
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EK_PNOF6d = 0d0
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EL_PNOF6d = 0d0
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do i=1,nMO
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do j=1,nMO
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if(i == j) then
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Delta_ij = n(i)*n(j)
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Pi_ij = sqrt(n(i)*n(j))
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elseif(i <= FL .and. j <= FL) then
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Delta_ij = h(i)*h(j)*exp(-2d0*SF)
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Pi_ij = - sqrt(h(i)*h(j))*exp(-SF)
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elseif(i <= FL .and. j > FL) then
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Delta_ij = gam(i)*gam(j)/Sd
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Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Sd) * (n(j)*h(i) + gam(i)*gam(j)/Sd))
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elseif(i > FL .and. j <= FL) then
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Delta_ij = gam(i)*gam(j)/Sd
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Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Sd) * (n(j)*h(i) + gam(i)*gam(j)/Sd))
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elseif(i > FL .and. j >= FL) then
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Delta_ij = n(i)*n(j)*exp(-2d0*SF)
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Pi_ij = sqrt(n(i)*n(j))*exp(-SF)
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else
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Delta_ij = 0d0
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Pi_ij = 0d0
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endif
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EJ_PNOF6d = EJ_PNOF6d - 2d0*Delta_ij*Jint(i,j)
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EK_PNOF6d = EK_PNOF6d + Delta_ij*Kint(i,j)
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EL_PNOF6d = EL_PNOF6d + Pi_ij*Lint(i,j)
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enddo
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enddo
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! **************
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! *** PNOF6u ***
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! **************
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EJ_PNOF6u = 0d0
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EK_PNOF6u = 0d0
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EL_PNOF6u = 0d0
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do i=1,nMO
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do j=1,nMO
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if(i == j) then
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Delta_ij = n(i)*n(j)
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Pi_ij = sqrt(n(i)*n(j))
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elseif(i <= FL .and. j <= FL) then
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Delta_ij = h(i)*h(j)*exp(-2d0*SF)
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Pi_ij = - sqrt(h(i)*h(j))*exp(-SF)
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elseif(i <= FL .and. j > FL) then
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Delta_ij = gam(i)*gam(j)/Su
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Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Su) * (n(j)*h(i) + gam(i)*gam(j)/Su))
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elseif(i > FL .and. j <= FL) then
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Delta_ij = gam(i)*gam(j)/Su
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Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Su) * (n(j)*h(i) + gam(i)*gam(j)/Su))
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elseif(i > FL .and. j >= FL) then
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Delta_ij = n(i)*n(j)*exp(-2d0*SF)
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Pi_ij = sqrt(n(i)*n(j))*exp(-SF)
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else
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Delta_ij = 0d0
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Pi_ij = 0d0
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endif
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EJ_PNOF6u = EJ_PNOF6u - 2d0*Delta_ij*Jint(i,j)
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EK_PNOF6u = EK_PNOF6u + Delta_ij*Kint(i,j)
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EL_PNOF6u = EL_PNOF6u + Pi_ij*Lint(i,j)
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enddo
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enddo
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! **************
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! *** PNOF6h ***
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! **************
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EJ_PNOF6h = 0d0
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EK_PNOF6h = 0d0
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EL_PNOF6h = 0d0
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do i=1,nMO
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do j=1,nMO
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if(i == j) then
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Delta_ij = n(i)*n(j)
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Pi_ij = sqrt(n(i)*n(j))
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elseif(i <= FL .and. j <= FL) then
|
||||
|
||||
Delta_ij = h(i)*h(j)*exp(-2d0*SF)
|
||||
Pi_ij = - sqrt(h(i)*h(j))*exp(-SF)
|
||||
|
||||
elseif(i <= FL .and. j > FL) then
|
||||
|
||||
Delta_ij = gam(i)*gam(j)/Sh
|
||||
Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Sh) * (n(j)*h(i) + gam(i)*gam(j)/Sh))
|
||||
|
||||
elseif(i > FL .and. j <= FL) then
|
||||
|
||||
Delta_ij = gam(i)*gam(j)/Sh
|
||||
Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Sh) * (n(j)*h(i) + gam(i)*gam(j)/Sh))
|
||||
|
||||
elseif(i > FL .and. j >= FL) then
|
||||
|
||||
Delta_ij = n(i)*n(j)*exp(-2d0*SF)
|
||||
Pi_ij = sqrt(n(i)*n(j))*exp(-SF)
|
||||
|
||||
else
|
||||
|
||||
Delta_ij = 0d0
|
||||
Pi_ij = 0d0
|
||||
|
||||
endif
|
||||
|
||||
EJ_PNOF6h = EJ_PNOF6h - 2d0*Delta_ij*Jint(i,j)
|
||||
EK_PNOF6h = EK_PNOF6h + Delta_ij*Kint(i,j)
|
||||
EL_PNOF6h = EL_PNOF6h + Pi_ij*Lint(i,j)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Add the SD part
|
||||
|
||||
EJ_PNOF2 = EJ_SD + EJ_PNOF2
|
||||
EJ_PNOF3 = EJ_SD + EJ_PNOF3
|
||||
EJ_PNOF4 = EJ_SD + EJ_PNOF4
|
||||
! EJ_PNOF5 = EJ_SD + EJ_PNOF5
|
||||
EJ_PNOF6d = EJ_SD + EJ_PNOF6d
|
||||
EJ_PNOF6u = EJ_SD + EJ_PNOF6u
|
||||
EJ_PNOF6h = EJ_SD + EJ_PNOF6h
|
||||
! EJ_PNOF7 = EJ_SD + EJ_PNOF7
|
||||
|
||||
EK_PNOF2 = EK_SD + EK_PNOF2
|
||||
EK_PNOF3 = EK_SD + EK_PNOF3
|
||||
EK_PNOF4 = EK_SD + EK_PNOF4
|
||||
! EK_PNOF5 = EK_SD + EK_PNOF5
|
||||
EK_PNOF6d = EK_SD + EK_PNOF6d
|
||||
EK_PNOF6u = EK_SD + EK_PNOF6u
|
||||
EK_PNOF6h = EK_SD + EK_PNOF6h
|
||||
! EK_PNOF7 = EK_SD + EK_PNOF7
|
||||
|
||||
! Compute total energies
|
||||
|
||||
E_PNOF2 = ET + EV + EJ_PNOF2 + EK_PNOF2 + EL_PNOF2
|
||||
E_PNOF3 = ET + EV + EJ_PNOF3 + EK_PNOF3 + EL_PNOF3
|
||||
E_PNOF4 = ET + EV + EJ_PNOF4 + EK_PNOF4 + EL_PNOF4
|
||||
! E_PNOF5 = ET + EV + EJ_PNOF5 + EK_PNOF5 + EL_PNOF5
|
||||
E_PNOF6d = ET + EV + EJ_PNOF6d + EK_PNOF6d + EL_PNOF6d
|
||||
E_PNOF6u = ET + EV + EJ_PNOF6u + EK_PNOF6u + EL_PNOF6u
|
||||
E_PNOF6h = ET + EV + EJ_PNOF6h + EK_PNOF6h + EL_PNOF6h
|
||||
! E_PNOF7 = ET + EV + EJ_PNOF7 + EK_PNOF7 + EL_PNOF7
|
||||
|
||||
! Dump energies
|
||||
|
||||
print*, '*******************************'
|
||||
print*, '*** JKL NOFT functionals ***'
|
||||
print*, '*******************************'
|
||||
print*, ''
|
||||
print*, '*** Coulomb energies ***'
|
||||
print*, 'Coulomb PNOF2 energy = ',EJ_PNOF2
|
||||
print*, 'Coulomb PNOF3 energy = ',EJ_PNOF3
|
||||
print*, 'Coulomb PNOF4 energy = ',EJ_PNOF4
|
||||
! print*, 'Coulomb PNOF5 energy = ',EJ_PNOF5
|
||||
print*, 'Coulomb PNOF6d energy = ',EJ_PNOF6d
|
||||
print*, 'Coulomb PNOF6u energy = ',EJ_PNOF6u
|
||||
print*, 'Coulomb PNOF6h energy = ',EJ_PNOF6h
|
||||
! print*, 'Coulomb PNOF7 energy = ',EJ_PNOF7
|
||||
print*, ''
|
||||
print*, '*** Exchange energies ***'
|
||||
print*, 'Exchange PNOF2 energy = ',EK_PNOF2
|
||||
print*, 'Exchange PNOF3 energy = ',EK_PNOF3
|
||||
print*, 'Exchange PNOF4 energy = ',EK_PNOF4
|
||||
! print*, 'Exchange PNOF5 energy = ',EK_PNOF5
|
||||
print*, 'Exchange PNOF6d energy = ',EK_PNOF6d
|
||||
print*, 'Exchange PNOF6u energy = ',EK_PNOF6u
|
||||
print*, 'Exchange PNOF6h energy = ',EK_PNOF6h
|
||||
! print*, 'Exchange PNOF7 energy = ',EK_PNOF7
|
||||
print*, ''
|
||||
print*, '*** Time-inversion energies ***'
|
||||
print*, 'Time-inversion PNOF2 energy = ',EL_PNOF2
|
||||
print*, 'Time-inversion PNOF3 energy = ',EL_PNOF3
|
||||
print*, 'Time-inversion PNOF4 energy = ',EL_PNOF4
|
||||
! print*, 'Time-inversion PNOF5 energy = ',EL_PNOF5
|
||||
print*, 'Time-inversion PNOF6d energy = ',EL_PNOF6d
|
||||
print*, 'Time-inversion PNOF6u energy = ',EL_PNOF6u
|
||||
print*, 'Time-inversion PNOF6h energy = ',EL_PNOF6h
|
||||
! print*, 'Time-inversion PNOF7 energy = ',EL_PNOF7
|
||||
print*, ''
|
||||
print*, '*** Two-electron energies ***'
|
||||
print*, 'J+K+L PNOF2 energy = ',EJ_PNOF2 + EK_PNOF2 + EL_PNOF2
|
||||
print*, 'J+K+L PNOF3 energy = ',EJ_PNOF3 + EK_PNOF3 + EL_PNOF3
|
||||
print*, 'J+K+L PNOF4 energy = ',EJ_PNOF4 + EK_PNOF4 + EL_PNOF4
|
||||
! print*, 'J+K+L PNOF5 energy = ',EJ_PNOF5 + EK_PNOF5 + EL_PNOF5
|
||||
print*, 'J+K+L PNOF6d energy = ',EJ_PNOF6d + EK_PNOF6d + EL_PNOF6d
|
||||
print*, 'J+K+L PNOF6u energy = ',EJ_PNOF6u + EK_PNOF6u + EL_PNOF6u
|
||||
print*, 'J+K+L PNOF6h energy = ',EJ_PNOF6h + EK_PNOF6h + EL_PNOF6h
|
||||
! print*, 'J+K+L PNOF7 energy = ',EJ_PNOF7 + EK_PNOF7 + EL_PNOF7
|
||||
print*, ''
|
||||
print*, '*** Total energies ***'
|
||||
print*, 'Total PNOF2 energy = ',E_PNOF2
|
||||
print*, 'Total PNOF3 energy = ',E_PNOF3
|
||||
print*, 'Total PNOF4 energy = ',E_PNOF4
|
||||
! print*, 'Total PNOF5 energy = ',E_PNOF5
|
||||
print*, 'Total PNOF6d energy = ',E_PNOF6d
|
||||
print*, 'Total PNOF6u energy = ',E_PNOF6u
|
||||
print*, 'Total PNOF6h energy = ',E_PNOF6h
|
||||
! print*, 'Total PNOF7 energy = ',E_PNOF7
|
||||
print*, ''
|
||||
|
||||
end subroutine NOFT_JKLfunc
|
||||
|
260
plugins/NOFT/NOFT_JKfunc.irp.f
Normal file
260
plugins/NOFT/NOFT_JKfunc.irp.f
Normal file
@ -0,0 +1,260 @@
|
||||
subroutine NOFT_JKfunc(nMO,FL,ET,EV,n)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! JK-only functionals for NOFT
|
||||
END_DOC
|
||||
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nMO,FL
|
||||
double precision,intent(in) :: ET,EV
|
||||
double precision,intent(in) :: n(nMO)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j
|
||||
double precision :: EJ_SD
|
||||
double precision :: EK_SD,EK_MBB,EK_POWER,EK_BBC1,EK_BBC2,EK_CA,EK_CGA,EK_GU,EK_ML,EK_MLSIC
|
||||
double precision :: E_SD,E_MBB,E_POWER,E_BBC1,E_BBC2,E_CA,E_CGA,E_GU,E_ML,E_MLSIC
|
||||
double precision :: alpha,a0,a1,b1
|
||||
double precision :: f_ij,get_mo_bielec_integral
|
||||
double precision,allocatable :: Jint(:,:),Kint(:,:)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(Jint(nMO,nMO),Kint(nMO,nMO))
|
||||
|
||||
! Coulomb, exchange and time-inversion integrals
|
||||
|
||||
do i=1,nMO
|
||||
do j=1,nMO
|
||||
|
||||
Jint(i,j) = get_mo_bielec_integral(i,j,i,j,mo_integrals_map)
|
||||
Kint(i,j) = get_mo_bielec_integral(i,j,j,i,mo_integrals_map)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Compute SD Coulomb energy
|
||||
|
||||
EJ_SD = 2d0*dot_product(n,matmul(Jint,n))
|
||||
|
||||
! Compute SD exchange energy
|
||||
|
||||
EK_SD = dot_product(n,matmul(Kint,n))
|
||||
|
||||
! Compute MBB exchange energy
|
||||
|
||||
EK_MBB = 0d0
|
||||
|
||||
do i=1,nMO
|
||||
do j=1,nMO
|
||||
|
||||
EK_MBB = EK_MBB + sqrt(n(i)*n(j))*Kint(i,j)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Compute BBC1 exchange energy
|
||||
|
||||
EK_BBC1 = 0d0
|
||||
|
||||
do i=1,nMO
|
||||
do j=1,nMO
|
||||
|
||||
if(i /= j .and. i > FL .and. j > FL) then
|
||||
f_ij = - sqrt(n(i)*n(j))
|
||||
else
|
||||
f_ij = sqrt(n(i)*n(j))
|
||||
endif
|
||||
|
||||
EK_BBC1 = EK_BBC1 + f_ij*Kint(i,j)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Compute BBC2 exchange energy
|
||||
|
||||
EK_BBC2 = 0d0
|
||||
|
||||
do i=1,nMO
|
||||
do j=1,i-1
|
||||
|
||||
if(i > FL .and. j > FL) then
|
||||
f_ij = - sqrt(n(i)*n(j))
|
||||
elseif(i <= FL .and. j <= FL) then
|
||||
f_ij = n(i)*n(j)
|
||||
else
|
||||
f_ij = sqrt(n(i)*n(j))
|
||||
endif
|
||||
|
||||
EK_BBC2 = EK_BBC2 + f_ij*Kint(i,j)
|
||||
|
||||
enddo
|
||||
|
||||
EK_BBC2 = EK_BBC2 + n(i)*Kint(i,i)
|
||||
|
||||
do j=i+1,nMO
|
||||
|
||||
if(i > FL .and. j > FL) then
|
||||
f_ij = - sqrt(n(i)*n(j))
|
||||
elseif(i <= FL .and. j <= FL) then
|
||||
f_ij = n(i)*n(j)
|
||||
else
|
||||
f_ij = sqrt(n(i)*n(j))
|
||||
endif
|
||||
|
||||
EK_BBC2 = EK_BBC2 + f_ij*Kint(i,j)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Compute CA exchange energy
|
||||
|
||||
EK_CA = 0d0
|
||||
|
||||
do i=1,nMO
|
||||
do j=1,nMO
|
||||
EK_CA = EK_CA + (sqrt(n(i)*n(j)*(1d0 - n(i))*(1d0 - n(j))) + n(i)*n(j))*Kint(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Compute CGA exchange energy
|
||||
|
||||
EK_CGA = 0d0
|
||||
|
||||
do i=1,nMO
|
||||
do j=1,nMO
|
||||
EK_CGA = EK_CGA + 0.5d0*(sqrt(n(i)*n(j)*(2d0 - n(i))*(2d0 - n(j))) + n(i)*n(j))*Kint(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Compute ML exchange energy
|
||||
|
||||
EK_ML = 0d0
|
||||
|
||||
a0 = 126.3101d0
|
||||
a1 = 2213.33d0
|
||||
b1 = 2338.64d0
|
||||
|
||||
do i=1,nMO
|
||||
do j=1,nMO
|
||||
EK_ML = EK_ML + n(i)*n(j)*(a0 + a1*n(i)*n(j))/(1d0 + b1*n(i)*n(j))*Kint(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Compute MLSIC exchange energy
|
||||
|
||||
EK_MLSIC = 0d0
|
||||
|
||||
a0 = 1298.78d0
|
||||
a1 = 35114.4d0
|
||||
b1 = 36412.2d0
|
||||
|
||||
do i=1,nMO
|
||||
|
||||
do j=1,i-1
|
||||
EK_MLSIC = EK_MLSIC + n(i)*n(j)*(a0 + a1*n(i)*n(j))/(1d0 + b1*n(i)*n(j))*Kint(i,j)
|
||||
enddo
|
||||
|
||||
EK_MLSIC = EK_MLSIC + n(i)*n(i)*Kint(i,i)
|
||||
|
||||
do j=i+1,nMO
|
||||
EK_MLSIC = EK_MLSIC + n(i)*n(j)*(a0 + a1*n(i)*n(j))/(1d0 + b1*n(i)*n(j))*Kint(i,j)
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
! Compute GU exchange energy
|
||||
|
||||
EK_GU = 0d0
|
||||
|
||||
do i=1,nMO
|
||||
|
||||
do j=1,i-1
|
||||
EK_GU = EK_GU + sqrt(n(i)*n(j))*Kint(i,j)
|
||||
enddo
|
||||
|
||||
EK_GU = EK_GU + n(i)*n(i)*Kint(i,j)
|
||||
|
||||
do j=i+1,nMO
|
||||
EK_GU = EK_GU + sqrt(n(i)*n(j))*Kint(i,j)
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
! Compute POWER exchange energy
|
||||
|
||||
EK_POWER = 0d0
|
||||
alpha = 1d0/3d0
|
||||
|
||||
do i=1,nMO
|
||||
do j=1,nMO
|
||||
EK_POWER = EK_POWER + (n(i)*n(j))**alpha*Kint(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Compute total energies
|
||||
|
||||
E_SD = ET + EV + EJ_SD - EK_SD
|
||||
E_MBB = ET + EV + EJ_SD - EK_MBB
|
||||
E_BBC1 = ET + EV + EJ_SD - EK_BBC1
|
||||
E_BBC2 = ET + EV + EJ_SD - EK_BBC2
|
||||
E_CA = ET + EV + EJ_SD - EK_CA
|
||||
E_CGA = ET + EV + EJ_SD - EK_CGA
|
||||
E_ML = ET + EV + EJ_SD - EK_ML
|
||||
E_MLSIC = ET + EV + EJ_SD - EK_MLSIC
|
||||
E_GU = ET + EV + EJ_SD - EK_GU
|
||||
E_POWER = ET + EV + EJ_SD - EK_POWER
|
||||
|
||||
! Dump energies
|
||||
|
||||
print*, '*******************************'
|
||||
print*, '*** JK NOFT functionals ***'
|
||||
print*, '*******************************'
|
||||
print*, ''
|
||||
print*, '*** Coulomb energies ***'
|
||||
print*, 'Coulomb SD energy = ',EJ_SD
|
||||
print*, ''
|
||||
print*, '*** Exchange energies ***'
|
||||
print*, 'Exchange SD energy = ',-EK_SD
|
||||
print*, 'Exchange MBB energy = ',-EK_MBB
|
||||
print*, 'Exchange BBC1 energy = ',-EK_BBC1
|
||||
print*, 'Exchange BBC2 energy = ',-EK_BBC2
|
||||
print*, 'Exchange CA energy = ',-EK_CA
|
||||
print*, 'Exchange CGA energy = ',-EK_CGA
|
||||
print*, 'Exchange ML energy = ',-EK_ML
|
||||
print*, 'Exchange MLSIC energy = ',-EK_MLSIC
|
||||
print*, 'Exchange GU energy = ',-EK_GU
|
||||
print*, 'Exchange POWER energy = ',-EK_POWER
|
||||
print*, ''
|
||||
print*, ''
|
||||
print*, '*** Two-electron energies ***'
|
||||
print*, 'J+K SD energy = ',EJ_SD - EK_SD
|
||||
print*, 'J+K MBB energy = ',EJ_SD - EK_MBB
|
||||
print*, 'J+K BBC1 energy = ',EJ_SD - EK_BBC1
|
||||
print*, 'J+K BBC2 energy = ',EJ_SD - EK_BBC2
|
||||
print*, 'J+K CA energy = ',EJ_SD - EK_CA
|
||||
print*, 'J+K CGA energy = ',EJ_SD - EK_CGA
|
||||
print*, 'J+K ML energy = ',EJ_SD - EK_ML
|
||||
print*, 'J+K MLSIC energy = ',EJ_SD - EK_MLSIC
|
||||
print*, 'J+K GU energy = ',EJ_SD - EK_GU
|
||||
print*, 'J+K POWER energy = ',EJ_SD - EK_POWER
|
||||
print*, ''
|
||||
print*, '*** Total energies ***'
|
||||
print*, 'Total SD energy = ',E_SD
|
||||
print*, 'Total MBB energy = ',E_MBB
|
||||
print*, 'Total BBC1 energy = ',E_BBC1
|
||||
print*, 'Total BBC2 energy = ',E_BBC2
|
||||
print*, 'Total CA energy = ',E_CA
|
||||
print*, 'Total CGA energy = ',E_CGA
|
||||
print*, 'Total ML energy = ',E_ML
|
||||
print*, 'Total MLSIC energy = ',E_MLSIC
|
||||
print*, 'Total GU energy = ',E_GU
|
||||
print*, 'Total POWER energy = ',E_POWER
|
||||
print*, ''
|
||||
|
||||
end subroutine NOFT_JKfunc
|
||||
|
46
plugins/NOFT/NOFT_PT2.irp.f
Normal file
46
plugins/NOFT/NOFT_PT2.irp.f
Normal file
@ -0,0 +1,46 @@
|
||||
subroutine NOFT_PT2(nMO,FL,n)
|
||||
! Compute the PT2 correction from NOFT
|
||||
END_DOC
|
||||
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nMO,FL
|
||||
double precision,intent(in) :: n(nMO)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,a,b
|
||||
double precision :: EPT1,EPT2
|
||||
double precision :: get_mo_bielec_integral
|
||||
|
||||
! memory allocation
|
||||
|
||||
! Useful quantities
|
||||
|
||||
EPT2 = 0d0
|
||||
|
||||
! do i=1,FL
|
||||
! do j=1,FL
|
||||
! do a=FL+1,nMO
|
||||
! do b=FL+1,nMO
|
||||
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
|
||||
! Dump energies
|
||||
|
||||
print*, '*******************************'
|
||||
print*, '*** PT2 NOFT corrections ***'
|
||||
print*, '*******************************'
|
||||
print*, ''
|
||||
print*, 'Total PT1 energy = ',E_PT1
|
||||
print*, 'Total PT2 energy = ',E_PT2
|
||||
print*, 'Total PT1+PT2 energy = ',E_PT1 + E_PT2
|
||||
print*, ''
|
||||
|
||||
end subroutine NOFT_PT2
|
||||
|
51
plugins/NOFT/NOFT_core.irp.f
Normal file
51
plugins/NOFT/NOFT_core.irp.f
Normal file
@ -0,0 +1,51 @@
|
||||
subroutine NOFT_core(nMO,ET,EV,n)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Core energy for NOFT
|
||||
END_DOC
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nMO
|
||||
double precision,intent(in) :: n(nMO)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: ET,EV
|
||||
|
||||
! Compute kinetic energy
|
||||
|
||||
ET = 0d0
|
||||
|
||||
do i=1,nMO
|
||||
ET = ET + n(i)*mo_kinetic_integral(i,i)
|
||||
enddo
|
||||
|
||||
ET = 2d0*ET
|
||||
|
||||
! Compute nuclear attraction energy
|
||||
|
||||
EV = 0d0
|
||||
|
||||
do i=1,nMO
|
||||
EV = EV + n(i)*mo_nucl_elec_integral(i,i)
|
||||
enddo
|
||||
|
||||
EV = 2d0*EV
|
||||
|
||||
! Dump energies
|
||||
|
||||
print*, '*******************************'
|
||||
print*, '*** Core energies ***'
|
||||
print*, '*******************************'
|
||||
print*, ''
|
||||
print*, 'Kinetic energy = ',ET
|
||||
print*, 'Nuclear attraction energy = ',EV
|
||||
print*, ''
|
||||
|
||||
end subroutine NOFT_core
|
||||
|
12
plugins/NOFT/README.rst
Normal file
12
plugins/NOFT/README.rst
Normal file
@ -0,0 +1,12 @@
|
||||
====
|
||||
NOFT
|
||||
====
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
Documentation
|
||||
=============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
106
plugins/NOFT/ezfio_interface.irp.f
Normal file
106
plugins/NOFT/ezfio_interface.irp.f
Normal file
@ -0,0 +1,106 @@
|
||||
! DO NOT MODIFY BY HAND
|
||||
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
|
||||
! from file /home/loos/quantum_package/src/NOFT/EZFIO.cfg
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ logical, do_jk_functionals ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Compute energies for JK-only functionals
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
if (mpi_master) then
|
||||
|
||||
call ezfio_has_noft_do_jk_functionals(has)
|
||||
if (has) then
|
||||
call ezfio_get_noft_do_jk_functionals(do_jk_functionals)
|
||||
else
|
||||
print *, 'noft/do_jk_functionals not found in EZFIO file'
|
||||
stop 1
|
||||
endif
|
||||
endif
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( do_jk_functionals, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read do_jk_functionals with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
call write_time(6)
|
||||
if (mpi_master) then
|
||||
write(6, *) 'Read do_jk_functionals'
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ logical, do_jkl_functionals ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Compute energies for JKL-only functionals (PNOFs)
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
if (mpi_master) then
|
||||
|
||||
call ezfio_has_noft_do_jkl_functionals(has)
|
||||
if (has) then
|
||||
call ezfio_get_noft_do_jkl_functionals(do_jkl_functionals)
|
||||
else
|
||||
print *, 'noft/do_jkl_functionals not found in EZFIO file'
|
||||
stop 1
|
||||
endif
|
||||
endif
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( do_jkl_functionals, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read do_jkl_functionals with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
call write_time(6)
|
||||
if (mpi_master) then
|
||||
write(6, *) 'Read do_jkl_functionals'
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ logical, do_pt2_noft ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Compute PT2 correction for NOFT
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
if (mpi_master) then
|
||||
|
||||
call ezfio_has_noft_do_pt2_noft(has)
|
||||
if (has) then
|
||||
call ezfio_get_noft_do_pt2_noft(do_pt2_noft)
|
||||
else
|
||||
print *, 'noft/do_pt2_noft not found in EZFIO file'
|
||||
stop 1
|
||||
endif
|
||||
endif
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( do_pt2_noft, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read do_pt2_noft with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
call write_time(6)
|
||||
if (mpi_master) then
|
||||
write(6, *) 'Read do_pt2_noft'
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
Loading…
Reference in New Issue
Block a user