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added swap_orb.irp.f

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eginer 2019-10-22 14:18:25 +02:00
parent 7df04ab04e
commit d1145b48db
1 changed files with 70 additions and 0 deletions
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src/casscf/swap_orb.irp.f Normal file
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BEGIN_PROVIDER [double precision, super_ci_dm, (mo_num,mo_num)]
implicit none
super_ci_dm = 0.d0
integer :: i,j
integer :: iorb,jorb
integer :: a,aorb
double precision :: c0,ci
c0 = SXeigenvec(1,1)
! equation B3.a of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
super_ci_dm(iorb,iorb) = 2.d0
do j = 1, n_core_inact_orb
jorb = list_core_inact(j)
! loop over the core/inact
do a = 1, n_virt_orb
aorb = list_virt(a)
super_ci_dm(jorb,iorb) += lowest_super_ci_coef_mo(aorb,iorb) * lowest_super_ci_coef_mo(aorb,jorb)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, lowest_super_ci_coef_mo, (mo_num,mo_num)]
implicit none
integer :: i,j,iorb,jorb
integer :: a, aorb,t, torb
double precision :: sqrt2
sqrt2 = 1.d0/dsqrt(2.d0)
do i = 1, nMonoEx
iorb = excit(1,i)
jorb = excit(2,i)
super_ci_coef_mo(iorb,jorb) = SXeigenvec(i+1,1)
super_ci_coef_mo(jorb,iorb) = SXeigenvec(i+1,1)
enddo
! a_{ia} of the equation B.2 of Roos et. al. Chemical Physics 48 (1980) 157-173
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
do a = 1, n_virt_orb
aorb = list_virt(a)
super_ci_coef_mo(aorb,iorb) *= sqrt2
super_ci_coef_mo(iorb,aorb) *= sqrt2
enddo
enddo
! a_{it} of the equation B.2 of Roos et. al. Chemical Physics 48 (1980) 157-173
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
do t = 1, n_act_orb
torb = list_act(t)
super_ci_coef_mo(torb,iorb) *= (2.d0 - occ_act(t))**(-0.5d0)
super_ci_coef_mo(iorb,torb) *= (2.d0 - occ_act(t))**(-0.5d0)
enddo
enddo
! a_{ta} of the equation B.2 of Roos et. al. Chemical Physics 48 (1980) 157-173
do a = 1, n_virt_orb
aorb = list_virt(a)
do t = 1, n_act_orb
torb = list_act(t)
super_ci_coef_mo(torb,aorb) *= occ_act(t)**(-0.5d0)
super_ci_coef_mo(aorb,torb) *= occ_act(t)**(-0.5d0)
enddo
enddo
END_PROVIDER