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added swap_orb.irp.f
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src/casscf/swap_orb.irp.f
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70
src/casscf/swap_orb.irp.f
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BEGIN_PROVIDER [double precision, super_ci_dm, (mo_num,mo_num)]
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implicit none
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super_ci_dm = 0.d0
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integer :: i,j
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integer :: iorb,jorb
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integer :: a,aorb
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double precision :: c0,ci
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c0 = SXeigenvec(1,1)
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! equation B3.a of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
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do i = 1, n_core_inact_orb
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iorb = list_core_inact(i)
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super_ci_dm(iorb,iorb) = 2.d0
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do j = 1, n_core_inact_orb
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jorb = list_core_inact(j)
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! loop over the core/inact
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do a = 1, n_virt_orb
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aorb = list_virt(a)
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super_ci_dm(jorb,iorb) += lowest_super_ci_coef_mo(aorb,iorb) * lowest_super_ci_coef_mo(aorb,jorb)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, lowest_super_ci_coef_mo, (mo_num,mo_num)]
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implicit none
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integer :: i,j,iorb,jorb
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integer :: a, aorb,t, torb
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double precision :: sqrt2
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sqrt2 = 1.d0/dsqrt(2.d0)
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do i = 1, nMonoEx
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iorb = excit(1,i)
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jorb = excit(2,i)
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super_ci_coef_mo(iorb,jorb) = SXeigenvec(i+1,1)
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super_ci_coef_mo(jorb,iorb) = SXeigenvec(i+1,1)
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enddo
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! a_{ia} of the equation B.2 of Roos et. al. Chemical Physics 48 (1980) 157-173
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do i = 1, n_core_inact_orb
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iorb = list_core_inact(i)
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do a = 1, n_virt_orb
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aorb = list_virt(a)
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super_ci_coef_mo(aorb,iorb) *= sqrt2
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super_ci_coef_mo(iorb,aorb) *= sqrt2
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enddo
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enddo
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! a_{it} of the equation B.2 of Roos et. al. Chemical Physics 48 (1980) 157-173
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do i = 1, n_core_inact_orb
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iorb = list_core_inact(i)
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do t = 1, n_act_orb
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torb = list_act(t)
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super_ci_coef_mo(torb,iorb) *= (2.d0 - occ_act(t))**(-0.5d0)
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super_ci_coef_mo(iorb,torb) *= (2.d0 - occ_act(t))**(-0.5d0)
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enddo
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enddo
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! a_{ta} of the equation B.2 of Roos et. al. Chemical Physics 48 (1980) 157-173
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do a = 1, n_virt_orb
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aorb = list_virt(a)
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do t = 1, n_act_orb
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torb = list_act(t)
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super_ci_coef_mo(torb,aorb) *= occ_act(t)**(-0.5d0)
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super_ci_coef_mo(aorb,torb) *= occ_act(t)**(-0.5d0)
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enddo
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enddo
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END_PROVIDER
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