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@ -1,104 +1,151 @@
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! -*- F90 -*-
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BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_orb+n_act_orb,n_core_orb+n_act_orb)]
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&BEGIN_PROVIDER[real*8, bielec_PxxQ, (mo_num,n_core_orb+n_act_orb,n_core_orb+n_act_orb, mo_num)]
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BEGIN_DOC
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! bielec_PQxx : integral (pq|xx) with p,q arbitrary, x core or active
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! bielec_PxxQ : integral (px|xq) with p,q arbitrary, x core or active
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! indices are unshifted orbital numbers
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! all integrals are read from files
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END_DOC
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implicit none
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integer :: i,j,p,q,indx,kk
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real*8 :: hhh
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logical :: lread
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integer :: i,j,ii,jj,p,q,i3,j3,t3,v3
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double precision, allocatable :: integrals_array(:,:)
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real*8 :: mo_two_e_integral
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do i=1,n_core_orb+n_act_orb
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do j=1,n_core_orb+n_act_orb
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allocate(integrals_array(mo_num,mo_num))
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bielec_PQxx = 0.d0
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do i=1,n_core_orb
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ii=list_core(i)
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do j=i,n_core_orb
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jj=list_core(j)
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call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,integrals_array,mo_integrals_map)
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do p=1,mo_num
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do q=1,mo_num
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bielec_PQxx(p,q,i,j)=0.D0
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bielec_PxxQ(p,i,j,q)=0.D0
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bielec_PQxx(p,q,i,j)=integrals_array(p,q)
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bielec_PQxx(p,q,j,i)=integrals_array(p,q)
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end do
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end do
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end do
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do j=1,n_act_orb
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jj=list_act(j)
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j3=j+n_core_orb
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call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,integrals_array,mo_integrals_map)
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do p=1,mo_num
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do q=1,mo_num
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bielec_PQxx(p,q,i,j3)=integrals_array(p,q)
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bielec_PQxx(p,q,j3,i)=integrals_array(p,q)
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end do
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end do
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end do
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end do
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open(unit=12,form='formatted',status='old',file='bielec_PQxx.tmp')
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lread=.true.
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indx=0
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do while (lread)
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read(12,*,iostat=kk) p,q,i,j,hhh
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if (kk.ne.0) then
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lread=.false.
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else
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! stored with p.le.q, i.le.j
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bielec_PQxx(p,q,i,j)=hhh
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bielec_PQxx(q,p,i,j)=hhh
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bielec_PQxx(q,p,j,i)=hhh
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bielec_PQxx(p,q,j,i)=hhh
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indx+=1
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end if
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end do
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close(12)
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write(6,*) ' read ',indx,' integrals PQxx into core '
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open(unit=12,form='formatted',status='old',file='bielec_PxxQ.tmp')
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lread=.true.
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indx=0
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do while (lread)
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read(12,*,iostat=kk) p,i,j,q,hhh
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if (kk.ne.0) then
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lread=.false.
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else
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! stored with (ip).le.(jq)
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bielec_PxxQ(p,i,j,q)=hhh
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bielec_PxxQ(q,j,i,p)=hhh
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indx+=1
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end if
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! (ij|pq)
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do i=1,n_act_orb
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ii=list_act(i)
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i3=i+n_core_orb
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do j=i,n_act_orb
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jj=list_act(j)
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j3=j+n_core_orb
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call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,integrals_array,mo_integrals_map)
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do p=1,mo_num
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do q=1,mo_num
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bielec_PQxx(p,q,i3,j3)=integrals_array(p,q)
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bielec_PQxx(p,q,j3,i3)=integrals_array(p,q)
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end do
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write(6,*) ' read ',indx,' integrals PxxQ into core '
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close(12)
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write(6,*) ' provided integrals (PQ|xx) and (Px|xQ) '
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end do
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end do
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end do
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write(6,*) ' provided integrals (PQ|xx) '
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END_PROVIDER
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BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_orb+n_act_orb,n_core_orb+n_act_orb, mo_num)]
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BEGIN_DOC
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! bielec_PxxQ : integral (px|xq) with p,q arbitrary, x core or active
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! indices are unshifted orbital numbers
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END_DOC
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implicit none
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integer :: i,j,ii,jj,p,q,i3,j3,t3,v3
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double precision, allocatable :: integrals_array(:,:)
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real*8 :: mo_two_e_integral
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allocate(integrals_array(mo_num,mo_num))
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bielec_PxxQ = 0.d0
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do i=1,n_core_orb
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ii=list_core(i)
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do j=i,n_core_orb
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jj=list_core(j)
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call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map)
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do p=1,mo_num
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do q=1,mo_num
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bielec_PxxQ(p,i,j,q)=integrals_array(p,q)
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bielec_PxxQ(p,j,i,q)=integrals_array(q,p)
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end do
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end do
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end do
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do j=1,n_act_orb
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jj=list_act(j)
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j3=j+n_core_orb
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call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map)
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do p=1,mo_num
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do q=1,mo_num
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bielec_PxxQ(p,i,j3,q)=integrals_array(p,q)
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bielec_PxxQ(p,j3,i,q)=integrals_array(q,p)
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end do
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end do
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end do
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end do
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! (ip|qj)
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do i=1,n_act_orb
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ii=list_act(i)
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i3=i+n_core_orb
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do j=i,n_act_orb
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jj=list_act(j)
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j3=j+n_core_orb
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call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map)
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do p=1,mo_num
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do q=1,mo_num
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bielec_PxxQ(p,i3,j3,q)=integrals_array(p,q)
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bielec_PxxQ(p,j3,i3,q)=integrals_array(q,p)
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end do
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end do
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end do
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end do
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write(6,*) ' provided integrals (Px|xQ) '
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END_PROVIDER
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BEGIN_PROVIDER [real*8, bielecCI, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
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BEGIN_DOC
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! bielecCI : integrals (tu|vp) with p arbitrary, tuv active
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! index p runs over the whole basis, t,u,v only over the active orbitals
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! inegrals read from file
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END_DOC
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implicit none
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integer :: i,j,k,p,t,u,v,kk,indx
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real*8 :: hhh
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logical :: lread
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integer :: i,j,k,p,t,u,v
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double precision, allocatable :: integrals_array(:)
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real*8 :: mo_two_e_integral
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write(6,*) ' reading integrals bielecCI '
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allocate(integrals_array(mo_num))
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do i=1,n_act_orb
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t=list_act(i)
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do j=1,n_act_orb
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u=list_act(j)
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do k=1,n_act_orb
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v=list_act(k)
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! (tu|vp)
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call get_mo_two_e_integrals(t,u,v,mo_num,integrals_array,mo_integrals_map)
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do p=1,mo_num
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bielecCI(i,k,j,p)=0.D0
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bielecCI(i,k,j,p)=integrals_array(p)
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end do
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end do
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end do
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end do
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open(unit=12,form='formatted',status='old',file='bielecCI.tmp')
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lread=.true.
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indx=0
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do while (lread)
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read(12,*,iostat=kk) i,j,k,p,hhh
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if (kk.ne.0) then
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lread=.false.
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else
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bielecCI(i,j,k,p)=hhh
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bielecCI(j,i,k,p)=hhh
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indx+=1
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end if
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end do
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write(6,*) ' read ',indx,' integrals (aa|aP) into core '
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close(12)
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write(6,*) ' provided integrals (tu|xP) '
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END_PROVIDER
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@ -1,118 +0,0 @@
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! -*- F90 -*-
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BEGIN_PROVIDER[real*8, bielec_PQxxtmp, (mo_num, mo_num,n_core_orb+n_act_orb,n_core_orb+n_act_orb)]
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&BEGIN_PROVIDER[real*8, bielec_PxxQtmp, (mo_num,n_core_orb+n_act_orb,n_core_orb+n_act_orb, mo_num)]
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&BEGIN_PROVIDER[integer, num_PQxx_written]
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&BEGIN_PROVIDER[integer, num_PxxQ_written]
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BEGIN_DOC
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! bielec_PQxx : integral (pq|xx) with p,q arbitrary, x core or active
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! bielec_PxxQ : integral (px|xq) with p,q arbitrary, x core or active
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! indices are unshifted orbital numbers
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END_DOC
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implicit none
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integer :: i,j,ii,jj,p,q,i3,j3,t3,v3
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double precision, allocatable :: integrals_array1(:,:)
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double precision, allocatable :: integrals_array2(:,:)
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real*8 :: mo_two_e_integral
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allocate(integrals_array1(mo_num,mo_num))
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allocate(integrals_array2(mo_num,mo_num))
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do i=1,n_core_orb+n_act_orb
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do j=1,n_core_orb+n_act_orb
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do p=1,mo_num
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do q=1,mo_num
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bielec_PQxxtmp(p,q,i,j)=0.D0
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bielec_PxxQtmp(p,i,j,q)=0.D0
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end do
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end do
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end do
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end do
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do i=1,n_core_orb
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ii=list_core(i)
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do j=i,n_core_orb
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jj=list_core(j)
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! (ij|pq)
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call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,integrals_array1,mo_integrals_map)
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! (ip|qj)
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call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array2,mo_integrals_map)
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do p=1,mo_num
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do q=1,mo_num
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bielec_PQxxtmp(p,q,i,j)=integrals_array1(p,q)
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bielec_PQxxtmp(p,q,j,i)=integrals_array1(p,q)
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bielec_PxxQtmp(p,i,j,q)=integrals_array2(p,q)
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bielec_PxxQtmp(p,j,i,q)=integrals_array2(q,p)
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end do
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end do
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end do
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do j=1,n_act_orb
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jj=list_act(j)
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j3=j+n_core_orb
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! (ij|pq)
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call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,integrals_array1,mo_integrals_map)
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! (ip|qj)
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call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array2,mo_integrals_map)
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do p=1,mo_num
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do q=1,mo_num
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bielec_PQxxtmp(p,q,i,j3)=integrals_array1(p,q)
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bielec_PQxxtmp(p,q,j3,i)=integrals_array1(p,q)
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bielec_PxxQtmp(p,i,j3,q)=integrals_array2(p,q)
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bielec_PxxQtmp(p,j3,i,q)=integrals_array2(q,p)
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end do
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end do
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end do
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end do
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do i=1,n_act_orb
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ii=list_act(i)
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i3=i+n_core_orb
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do j=i,n_act_orb
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jj=list_act(j)
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j3=j+n_core_orb
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! (ij|pq)
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call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,integrals_array1,mo_integrals_map)
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! (ip|qj)
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call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array2,mo_integrals_map)
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do p=1,mo_num
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do q=1,mo_num
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bielec_PQxxtmp(p,q,i3,j3)=integrals_array1(p,q)
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bielec_PQxxtmp(p,q,j3,i3)=integrals_array1(p,q)
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bielec_PxxQtmp(p,i3,j3,q)=integrals_array2(p,q)
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bielec_PxxQtmp(p,j3,i3,q)=integrals_array2(q,p)
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end do
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end do
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end do
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end do
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write(6,*) ' provided integrals (PQ|xx) '
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write(6,*) ' provided integrals (Px|xQ) '
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!!$ write(6,*) ' 1 1 1 2 = ',bielec_PQxxtmp(2,2,2,3),bielec_PxxQtmp(2,2,2,3)
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END_PROVIDER
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BEGIN_PROVIDER[real*8, bielecCItmp, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
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BEGIN_DOC
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! bielecCI : integrals (tu|vp) with p arbitrary, tuv active
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! index p runs over the whole basis, t,u,v only over the active orbitals
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END_DOC
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implicit none
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integer :: i,j,k,p,t,u,v
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double precision, allocatable :: integrals_array1(:)
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real*8 :: mo_two_e_integral
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allocate(integrals_array1(mo_num))
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do i=1,n_act_orb
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t=list_act(i)
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do j=1,n_act_orb
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u=list_act(j)
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do k=1,n_act_orb
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v=list_act(k)
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! (tu|vp)
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call get_mo_two_e_integrals(t,u,v,mo_num,integrals_array1,mo_integrals_map)
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do p=1,mo_num
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bielecCItmp(i,k,j,p)=integrals_array1(p)
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end do
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end do
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end do
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end do
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write(6,*) ' provided integrals (tu|xP) '
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END_PROVIDER
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273
src/casscf/bielec_natorb.irp.f
Normal file
273
src/casscf/bielec_natorb.irp.f
Normal file
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@ -0,0 +1,273 @@
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BEGIN_PROVIDER [real*8, bielec_PQxx_no, (mo_num, mo_num,n_core_orb+n_act_orb,n_core_orb+n_act_orb)]
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BEGIN_DOC
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! integral (pq|xx) in the basis of natural MOs
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! indices are unshifted orbital numbers
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END_DOC
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implicit none
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integer :: i,j,k,l,t,u,p,q,pp
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real*8 :: d(n_act_orb)
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bielec_PQxx_no(:,:,:,:) = bielec_PQxx(:,:,:,:)
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do j=1,mo_num
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do k=1,n_core_orb+n_act_orb
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do l=1,n_core_orb+n_act_orb
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do p=1,n_act_orb
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d(p)=0.D0
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end do
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do p=1,n_act_orb
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pp=n_act_orb-p+1
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do q=1,n_act_orb
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d(pp)+=bielec_PQxx_no(list_act(q),j,k,l)*natorbsCI(q,p)
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end do
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end do
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do p=1,n_act_orb
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bielec_PQxx_no(list_act(p),j,k,l)=d(p)
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end do
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end do
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end do
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end do
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! 2nd quarter
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do j=1,mo_num
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do k=1,n_core_orb+n_act_orb
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do l=1,n_core_orb+n_act_orb
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do p=1,n_act_orb
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d(p)=0.D0
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end do
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do p=1,n_act_orb
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pp=n_act_orb-p+1
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do q=1,n_act_orb
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d(pp)+=bielec_PQxx_no(j,list_act(q),k,l)*natorbsCI(q,p)
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end do
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end do
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do p=1,n_act_orb
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bielec_PQxx_no(j,list_act(p),k,l)=d(p)
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end do
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end do
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end do
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end do
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! 3rd quarter
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do j=1,mo_num
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do k=1,mo_num
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do l=1,n_core_orb+n_act_orb
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do p=1,n_act_orb
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d(p)=0.D0
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end do
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do p=1,n_act_orb
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pp=n_act_orb-p+1
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do q=1,n_act_orb
|
||||
d(pp)+=bielec_PQxx_no(j,k,n_core_orb+q,l)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielec_PQxx_no(j,k,n_core_orb+p,l)=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 4th quarter
|
||||
do j=1,mo_num
|
||||
do k=1,mo_num
|
||||
do l=1,n_core_orb+n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielec_PQxx_no(j,k,l,n_core_orb+q)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielec_PQxx_no(j,k,l,n_core_orb+p)=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
write(6,*) ' transformed PQxx'
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_orb+n_act_orb,n_core_orb+n_act_orb, mo_num)]
|
||||
BEGIN_DOC
|
||||
! integral (px|xq) in the basis of natural MOs
|
||||
! indices are unshifted orbital numbers
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j,k,l,t,u,p,q,pp
|
||||
real*8 :: d(n_act_orb)
|
||||
|
||||
bielec_PxxQ_no(:,:,:,:) = bielec_PxxQ(:,:,:,:)
|
||||
|
||||
do j=1,mo_num
|
||||
do k=1,n_core_orb+n_act_orb
|
||||
do l=1,n_core_orb+n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielec_PxxQ_no(list_act(q),k,l,j)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielec_PxxQ_no(list_act(p),k,l,j)=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 2nd quarter
|
||||
do j=1,mo_num
|
||||
do k=1,n_core_orb+n_act_orb
|
||||
do l=1,n_core_orb+n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielec_PxxQ_no(j,k,l,list_act(q))*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielec_PxxQ_no(j,k,l,list_act(p))=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 3rd quarter
|
||||
do j=1,mo_num
|
||||
do k=1,mo_num
|
||||
do l=1,n_core_orb+n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielec_PxxQ_no(j,n_core_orb+q,l,k)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielec_PxxQ_no(j,n_core_orb+p,l,k)=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 4th quarter
|
||||
do j=1,mo_num
|
||||
do k=1,mo_num
|
||||
do l=1,n_core_orb+n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielec_PxxQ_no(j,l,n_core_orb+q,k)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielec_PxxQ_no(j,l,n_core_orb+p,k)=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
write(6,*) ' transformed PxxQ '
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
|
||||
BEGIN_DOC
|
||||
! integrals (tu|vp) in the basis of natural MOs
|
||||
! index p runs over the whole basis, t,u,v only over the active orbitals
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j,k,l,t,u,p,q,pp
|
||||
real*8 :: d(n_act_orb)
|
||||
|
||||
bielecCI_no(:,:,:,:) = bielecCI(:,:,:,:)
|
||||
|
||||
do j=1,n_act_orb
|
||||
do k=1,n_act_orb
|
||||
do l=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielecCI_no(q,j,k,l)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielecCI_no(p,j,k,l)=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 2nd quarter
|
||||
do j=1,n_act_orb
|
||||
do k=1,n_act_orb
|
||||
do l=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielecCI_no(j,q,k,l)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielecCI_no(j,p,k,l)=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 3rd quarter
|
||||
do j=1,n_act_orb
|
||||
do k=1,n_act_orb
|
||||
do l=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielecCI_no(j,k,q,l)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielecCI_no(j,k,p,l)=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 4th quarter
|
||||
do j=1,n_act_orb
|
||||
do k=1,n_act_orb
|
||||
do l=1,n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielecCI_no(j,k,l,list_act(q))*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielecCI_no(j,k,l,list_act(p))=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
write(6,*) ' transformed tuvP '
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
@ -1,56 +1,30 @@
|
|||
! -*- F90 -*-
|
||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [real*8, D0tu, (n_act_orb,n_act_orb) ]
|
||||
&BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
|
||||
BEGIN_DOC
|
||||
! the first-order density matrix in the basis of the starting MOs
|
||||
! the second-order density matrix in the basis of the starting MOs
|
||||
! matrices are state averaged
|
||||
!
|
||||
! we use the spin-free generators of mono-excitations
|
||||
! E_pq destroys q and creates p
|
||||
! D_pq = <0|E_pq|0> = D_qp
|
||||
! P_pqrs = 1/2 <0|E_pq E_rs - delta_qr E_ps|0>
|
||||
!
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: t,u,v,x,mu,nu,istate,ispin,jspin,ihole,ipart,jhole,jpart
|
||||
integer :: ierr
|
||||
integer(bit_kind), allocatable :: det_mu(:,:)
|
||||
integer(bit_kind), allocatable :: det_mu_ex(:,:)
|
||||
integer(bit_kind), allocatable :: det_mu_ex1(:,:)
|
||||
integer(bit_kind), allocatable :: det_mu_ex11(:,:)
|
||||
integer(bit_kind), allocatable :: det_mu_ex12(:,:)
|
||||
integer(bit_kind), allocatable :: det_mu_ex2(:,:)
|
||||
integer(bit_kind), allocatable :: det_mu_ex21(:,:)
|
||||
integer(bit_kind), allocatable :: det_mu_ex22(:,:)
|
||||
real*8 :: phase1,phase11,phase12,phase2,phase21,phase22
|
||||
integer :: nu1,nu2,nu11,nu12,nu21,nu22
|
||||
integer :: ierr1,ierr2,ierr11,ierr12,ierr21,ierr22
|
||||
real*8 :: cI_mu(N_states),term
|
||||
allocate(det_mu(N_int,2))
|
||||
allocate(det_mu_ex(N_int,2))
|
||||
allocate(det_mu_ex1(N_int,2))
|
||||
allocate(det_mu_ex11(N_int,2))
|
||||
allocate(det_mu_ex12(N_int,2))
|
||||
allocate(det_mu_ex2(N_int,2))
|
||||
allocate(det_mu_ex21(N_int,2))
|
||||
allocate(det_mu_ex22(N_int,2))
|
||||
integer(bit_kind) :: det_mu(N_int,2)
|
||||
integer(bit_kind) :: det_mu_ex(N_int,2)
|
||||
integer(bit_kind) :: det_mu_ex1(N_int,2)
|
||||
integer(bit_kind) :: det_mu_ex2(N_int,2)
|
||||
real*8 :: phase1,phase2,term
|
||||
integer :: nu1,nu2
|
||||
integer :: ierr1,ierr2
|
||||
real*8 :: cI_mu(N_states)
|
||||
|
||||
write(6,*) ' providing density matrices D0 and P0 '
|
||||
|
||||
! set all to zero
|
||||
do t=1,n_act_orb
|
||||
do u=1,n_act_orb
|
||||
D0tu(u,t)=0.D0
|
||||
do v=1,n_act_orb
|
||||
do x=1,n_act_orb
|
||||
P0tuvx(x,v,u,t)=0.D0
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
D0tu = 0.d0
|
||||
|
||||
! first loop: we apply E_tu, once for D_tu, once for -P_tvvu
|
||||
do mu=1,n_det
|
||||
|
|
@ -72,6 +46,73 @@ END_DOC
|
|||
do istate=1,n_states
|
||||
term=cI_mu(istate)*psi_coef(nu1,istate)*phase1
|
||||
D0tu(t,u)+=term
|
||||
end do
|
||||
end if
|
||||
! det_mu_ex2 is in the list
|
||||
if (nu2.ne.-1) then
|
||||
do istate=1,n_states
|
||||
term=cI_mu(istate)*psi_coef(nu2,istate)*phase2
|
||||
D0tu(t,u)+=term
|
||||
end do
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! we average by just dividing by the number of states
|
||||
do x=1,n_act_orb
|
||||
do v=1,n_act_orb
|
||||
D0tu(v,x)*=1.0D0/dble(N_states)
|
||||
end do
|
||||
end do
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
|
||||
BEGIN_DOC
|
||||
! the second-order density matrix in the basis of the starting MOs
|
||||
! matrices are state averaged
|
||||
!
|
||||
! we use the spin-free generators of mono-excitations
|
||||
! E_pq destroys q and creates p
|
||||
! D_pq = <0|E_pq|0> = D_qp
|
||||
! P_pqrs = 1/2 <0|E_pq E_rs - delta_qr E_ps|0>
|
||||
!
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: t,u,v,x,mu,nu,istate,ispin,jspin,ihole,ipart,jhole,jpart
|
||||
integer :: ierr
|
||||
real*8 :: phase1,phase11,phase12,phase2,phase21,phase22
|
||||
integer :: nu1,nu2,nu11,nu12,nu21,nu22
|
||||
integer :: ierr1,ierr2,ierr11,ierr12,ierr21,ierr22
|
||||
real*8 :: cI_mu(N_states),term
|
||||
integer(bit_kind), dimension(N_int,2) :: det_mu, det_mu_ex
|
||||
integer(bit_kind), dimension(N_int,2) :: det_mu_ex1, det_mu_ex11, det_mu_ex12
|
||||
integer(bit_kind), dimension(N_int,2) :: det_mu_ex2, det_mu_ex21, det_mu_ex22
|
||||
|
||||
write(6,*) ' providing density matrices D0 and P0 '
|
||||
|
||||
P0tuvx = 0.d0
|
||||
|
||||
! first loop: we apply E_tu, once for D_tu, once for -P_tvvu
|
||||
do mu=1,n_det
|
||||
call det_extract(det_mu,mu,N_int)
|
||||
do istate=1,n_states
|
||||
cI_mu(istate)=psi_coef(mu,istate)
|
||||
end do
|
||||
do t=1,n_act_orb
|
||||
ipart=list_act(t)
|
||||
do u=1,n_act_orb
|
||||
ihole=list_act(u)
|
||||
! apply E_tu
|
||||
call det_copy(det_mu,det_mu_ex1,N_int)
|
||||
call det_copy(det_mu,det_mu_ex2,N_int)
|
||||
call do_spinfree_mono_excitation(det_mu,det_mu_ex1 &
|
||||
,det_mu_ex2,nu1,nu2,ihole,ipart,phase1,phase2,ierr1,ierr2)
|
||||
! det_mu_ex1 is in the list
|
||||
if (nu1.ne.-1) then
|
||||
do istate=1,n_states
|
||||
term=cI_mu(istate)*psi_coef(nu1,istate)*phase1
|
||||
! and we fill P0_tvvu
|
||||
do v=1,n_act_orb
|
||||
P0tuvx(t,v,v,u)-=term
|
||||
|
|
@ -82,7 +123,6 @@ END_DOC
|
|||
if (nu2.ne.-1) then
|
||||
do istate=1,n_states
|
||||
term=cI_mu(istate)*psi_coef(nu2,istate)*phase2
|
||||
D0tu(t,u)+=term
|
||||
do v=1,n_act_orb
|
||||
P0tuvx(t,v,v,u)-=term
|
||||
end do
|
||||
|
|
@ -165,7 +205,6 @@ END_DOC
|
|||
! we average by just dividing by the number of states
|
||||
do x=1,n_act_orb
|
||||
do v=1,n_act_orb
|
||||
D0tu(v,x)*=1.0D0/dble(N_states)
|
||||
do u=1,n_act_orb
|
||||
do t=1,n_act_orb
|
||||
P0tuvx(t,u,v,x)*=0.5D0/dble(N_states)
|
||||
|
|
|
|||
|
|
@ -1,5 +1,4 @@
|
|||
! -*- F90 -*-
|
||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
use bitmasks
|
||||
|
||||
subroutine do_signed_mono_excitation(key1,key2,nu,ihole,ipart, &
|
||||
ispin,phase,ierr)
|
||||
|
|
|
|||
|
|
@ -7,58 +7,13 @@
|
|||
write(6,*) ' generating natural orbitals '
|
||||
write(6,*)
|
||||
write(6,*)
|
||||
call trf_to_natorb
|
||||
|
||||
write(6,*) ' all data available ! '
|
||||
write(6,*) ' writing out files '
|
||||
|
||||
open(unit=12,file='D0tu.dat',form='formatted',status='unknown')
|
||||
do p=1,n_act_orb
|
||||
do q=1,n_act_orb
|
||||
if (abs(D0tu(p,q)).gt.1.D-12) then
|
||||
write(12,'(2i8,E20.12)') p,q,D0tu(p,q)
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
close(12)
|
||||
|
||||
call trf_to_natorb
|
||||
real*8 :: approx,np,nq,nr,ns
|
||||
logical :: lpq,lrs,lps,lqr
|
||||
open(unit=12,file='P0tuvx.dat',form='formatted',status='unknown')
|
||||
do p=1,n_act_orb
|
||||
np=D0tu(p,p)
|
||||
do q=1,n_act_orb
|
||||
lpq=p.eq.q
|
||||
nq=D0tu(q,q)
|
||||
do r=1,n_act_orb
|
||||
lqr=q.eq.r
|
||||
nr=D0tu(r,r)
|
||||
do s=1,n_act_orb
|
||||
lrs=r.eq.s
|
||||
lps=p.eq.s
|
||||
approx=0.D0
|
||||
if (lpq.and.lrs) then
|
||||
if (lqr) then
|
||||
! pppp
|
||||
approx=0.5D0*np*(np-1.D0)
|
||||
else
|
||||
! pprr
|
||||
approx=0.5D0*np*nr
|
||||
end if
|
||||
else
|
||||
if (lps.and.lqr.and..not.lpq) then
|
||||
! pqqp
|
||||
approx=-0.25D0*np*nq
|
||||
end if
|
||||
end if
|
||||
if (abs(P0tuvx(p,q,r,s)).gt.1.D-12) then
|
||||
write(12,'(4i4,2E20.12)') p,q,r,s,P0tuvx(p,q,r,s),approx
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
close(12)
|
||||
|
||||
open(unit=12,form='formatted',status='unknown',file='onetrf.tmp')
|
||||
indx=0
|
||||
|
|
@ -74,63 +29,6 @@ logical :: lpq,lrs,lps,lqr
|
|||
close(12)
|
||||
|
||||
|
||||
open(unit=12,form='formatted',status='unknown',file='bielec_PQxx.tmp')
|
||||
indx=0
|
||||
do p=1,mo_num
|
||||
do q=p,mo_num
|
||||
do r=1,n_core_orb+n_act_orb
|
||||
do s=r,n_core_orb+n_act_orb
|
||||
if (abs(bielec_PQxxtmp(p,q,r,s)).gt.1.D-12) then
|
||||
write(12,'(4i8,E20.12)') p,q,r,s,bielec_PQxxtmp(p,q,r,s)
|
||||
indx+=1
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
write(6,*) ' wrote ',indx,' integrals (PQ|xx)'
|
||||
close(12)
|
||||
|
||||
open(unit=12,form='formatted',status='unknown',file='bielec_PxxQ.tmp')
|
||||
indx=0
|
||||
do p=1,mo_num
|
||||
do q=1,n_core_orb+n_act_orb
|
||||
do r=q,n_core_orb+n_act_orb
|
||||
integer ::s_start
|
||||
if (q.eq.r) then
|
||||
s_start=p
|
||||
else
|
||||
s_start=1
|
||||
end if
|
||||
do s=s_start,mo_num
|
||||
if (abs(bielec_PxxQtmp(p,q,r,s)).gt.1.D-12) then
|
||||
write(12,'(4i8,E20.12)') p,q,r,s,bielec_PxxQtmp(p,q,r,s)
|
||||
indx+=1
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
write(6,*) ' wrote ',indx,' integrals (Px|xQ)'
|
||||
close(12)
|
||||
|
||||
open(unit=12,form='formatted',status='unknown',file='bielecCI.tmp')
|
||||
indx=0
|
||||
do p=1,n_act_orb
|
||||
do q=p,n_act_orb
|
||||
do r=1,n_act_orb
|
||||
do s=1,mo_num
|
||||
if (abs(bielecCItmp(p,q,r,s)).gt.1.D-12) then
|
||||
write(12,'(4i8,E20.12)') p,q,r,s,bielecCItmp(p,q,r,s)
|
||||
indx+=1
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
write(6,*) ' wrote ',indx,' integrals (tu|xP)'
|
||||
close(12)
|
||||
|
||||
write(6,*)
|
||||
write(6,*) ' creating new orbitals '
|
||||
do i=1,mo_num
|
||||
|
|
|
|||
|
|
@ -1,10 +1,8 @@
|
|||
! -*- F90 -*-
|
||||
|
||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [ integer, nMonoEx ]
|
||||
BEGIN_DOC
|
||||
!
|
||||
! Number of single excitations
|
||||
END_DOC
|
||||
implicit none
|
||||
nMonoEx=n_core_orb*n_act_orb+n_core_orb*n_virt_orb+n_act_orb*n_virt_orb
|
||||
|
|
@ -205,7 +203,7 @@ END_DOC
|
|||
x3=x+n_core_orb
|
||||
do y=1,n_act_orb
|
||||
y3=y+n_core_orb
|
||||
gradvec_it-=2.D0*P0tuvx_no(t,v,x,y)*bielec_PQxx(ii,vv,x3,y3)
|
||||
gradvec_it-=2.D0*P0tuvx_no(t,v,x,y)*bielec_PQxx_no(ii,vv,x3,y3)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
|
@ -241,7 +239,7 @@ END_DOC
|
|||
do v=1,n_act_orb
|
||||
do x=1,n_act_orb
|
||||
do y=1,n_act_orb
|
||||
gradvec_ta+=2.D0*P0tuvx_no(t,v,x,y)*bielecCI(x,y,v,aa)
|
||||
gradvec_ta+=2.D0*P0tuvx_no(t,v,x,y)*bielecCI_no(x,y,v,aa)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
|
|
|||
|
|
@ -1,6 +1,4 @@
|
|||
! -*- F90 -*-
|
||||
|
||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [real*8, hessmat, (nMonoEx,nMonoEx)]
|
||||
BEGIN_DOC
|
||||
|
|
@ -304,19 +302,19 @@ END_DOC
|
|||
! diagonal element
|
||||
term=occnum(tt)*Fipq(ii,ii)+2.D0*(Fipq(tt,tt)+Fapq(tt,tt)) &
|
||||
-2.D0*(Fipq(ii,ii)+Fapq(ii,ii))
|
||||
term+=2.D0*(3.D0*bielec_pxxq(tt,i,i,tt)-bielec_pqxx(tt,tt,i,i))
|
||||
term-=2.D0*occnum(tt)*(3.D0*bielec_pxxq(tt,i,i,tt) &
|
||||
-bielec_pqxx(tt,tt,i,i))
|
||||
term+=2.D0*(3.D0*bielec_pxxq_no(tt,i,i,tt)-bielec_pqxx_no(tt,tt,i,i))
|
||||
term-=2.D0*occnum(tt)*(3.D0*bielec_pxxq_no(tt,i,i,tt) &
|
||||
-bielec_pqxx_no(tt,tt,i,i))
|
||||
term-=occnum(tt)*Fipq(tt,tt)
|
||||
do v=1,n_act_orb
|
||||
vv=list_act(v)
|
||||
do x=1,n_act_orb
|
||||
xx=list_act(x)
|
||||
term+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx(vv,xx,i,i) &
|
||||
term+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(vv,xx,i,i) &
|
||||
+(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v))* &
|
||||
bielec_pxxq(vv,i,i,xx))
|
||||
bielec_pxxq_no(vv,i,i,xx))
|
||||
do y=1,n_act_orb
|
||||
term-=2.D0*P0tuvx_no(t,v,x,y)*bielecCI(t,v,y,xx)
|
||||
term-=2.D0*P0tuvx_no(t,v,x,y)*bielecCI_no(t,v,y,xx)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
|
@ -324,21 +322,21 @@ END_DOC
|
|||
! it/iu, t != u
|
||||
uu=list_act(u)
|
||||
term=2.D0*(Fipq(tt,uu)+Fapq(tt,uu))
|
||||
term+=2.D0*(4.D0*bielec_PxxQ(tt,i,j,uu)-bielec_PxxQ(uu,i,j,tt) &
|
||||
-bielec_PQxx(tt,uu,i,j))
|
||||
term+=2.D0*(4.D0*bielec_PxxQ_no(tt,i,j,uu)-bielec_PxxQ_no(uu,i,j,tt) &
|
||||
-bielec_PQxx_no(tt,uu,i,j))
|
||||
term-=occnum(tt)*Fipq(uu,tt)
|
||||
term-=(occnum(tt)+occnum(uu)) &
|
||||
*(3.D0*bielec_PxxQ(tt,i,i,uu)-bielec_PQxx(uu,tt,i,i))
|
||||
*(3.D0*bielec_PxxQ_no(tt,i,i,uu)-bielec_PQxx_no(uu,tt,i,i))
|
||||
do v=1,n_act_orb
|
||||
vv=list_act(v)
|
||||
! term-=D0tu(u,v)*Fipq(tt,vv) ! published, but inverting t and u seems more correct
|
||||
do x=1,n_act_orb
|
||||
xx=list_act(x)
|
||||
term+=2.D0*(P0tuvx_no(u,t,v,x)*bielec_pqxx(vv,xx,i,i) &
|
||||
term+=2.D0*(P0tuvx_no(u,t,v,x)*bielec_pqxx_no(vv,xx,i,i) &
|
||||
+(P0tuvx_no(u,x,v,t)+P0tuvx_no(u,x,t,v)) &
|
||||
*bielec_pxxq(vv,i,i,xx))
|
||||
*bielec_pxxq_no(vv,i,i,xx))
|
||||
do y=1,n_act_orb
|
||||
term-=2.D0*P0tuvx_no(t,v,x,y)*bielecCI(u,v,y,xx)
|
||||
term-=2.D0*P0tuvx_no(t,v,x,y)*bielecCI_no(u,v,y,xx)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
|
@ -355,18 +353,18 @@ END_DOC
|
|||
else
|
||||
term=0.D0
|
||||
end if
|
||||
term+=2.D0*(4.D0*bielec_PxxQ(tt,i,j,uu)-bielec_PxxQ(uu,i,j,tt) &
|
||||
-bielec_PQxx(tt,uu,i,j))
|
||||
term+=2.D0*(4.D0*bielec_PxxQ_no(tt,i,j,uu)-bielec_PxxQ_no(uu,i,j,tt) &
|
||||
-bielec_PQxx_no(tt,uu,i,j))
|
||||
term-=(occnum(tt)+occnum(uu))* &
|
||||
(4.D0*bielec_PxxQ(tt,i,j,uu)-bielec_PxxQ(uu,i,j,tt) &
|
||||
-bielec_PQxx(uu,tt,i,j))
|
||||
(4.D0*bielec_PxxQ_no(tt,i,j,uu)-bielec_PxxQ_no(uu,i,j,tt) &
|
||||
-bielec_PQxx_no(uu,tt,i,j))
|
||||
do v=1,n_act_orb
|
||||
vv=list_act(v)
|
||||
do x=1,n_act_orb
|
||||
xx=list_act(x)
|
||||
term+=2.D0*(P0tuvx_no(u,t,v,x)*bielec_pqxx(vv,xx,i,j) &
|
||||
term+=2.D0*(P0tuvx_no(u,t,v,x)*bielec_pqxx_no(vv,xx,i,j) &
|
||||
+(P0tuvx_no(u,x,v,t)+P0tuvx_no(u,x,t,v)) &
|
||||
*bielec_pxxq(vv,i,j,xx))
|
||||
*bielec_pxxq_no(vv,i,j,xx))
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
|
|
@ -390,17 +388,17 @@ END_DOC
|
|||
tt=list_act(t)
|
||||
jj=list_core(j)
|
||||
aa=list_virt(a)
|
||||
term=2.D0*(4.D0*bielec_pxxq(aa,j,i,tt) &
|
||||
-bielec_pqxx(aa,tt,i,j) -bielec_pxxq(aa,i,j,tt))
|
||||
term-=occnum(tt)*(4.D0*bielec_pxxq(aa,j,i,tt) &
|
||||
-bielec_pqxx(aa,tt,i,j) -bielec_pxxq(aa,i,j,tt))
|
||||
term=2.D0*(4.D0*bielec_pxxq_no(aa,j,i,tt) &
|
||||
-bielec_pqxx_no(aa,tt,i,j) -bielec_pxxq_no(aa,i,j,tt))
|
||||
term-=occnum(tt)*(4.D0*bielec_pxxq_no(aa,j,i,tt) &
|
||||
-bielec_pqxx_no(aa,tt,i,j) -bielec_pxxq_no(aa,i,j,tt))
|
||||
if (i.eq.j) then
|
||||
term+=2.D0*(Fipq(aa,tt)+Fapq(aa,tt))
|
||||
term-=0.5D0*occnum(tt)*Fipq(aa,tt)
|
||||
do v=1,n_act_orb
|
||||
do x=1,n_act_orb
|
||||
do y=1,n_act_orb
|
||||
term-=P0tuvx_no(t,v,x,y)*bielecCI(x,y,v,aa)
|
||||
term-=P0tuvx_no(t,v,x,y)*bielecCI_no(x,y,v,aa)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
|
@ -430,8 +428,8 @@ END_DOC
|
|||
else
|
||||
term=0.D0
|
||||
end if
|
||||
term-=occnum(uu)*(bielec_pqxx(aa,ii,t3,u3)-4.D0*bielec_pqxx(aa,uu,t3,i) &
|
||||
+bielec_pxxq(aa,t3,u3,ii))
|
||||
term-=occnum(uu)*(bielec_pqxx_no(aa,ii,t3,u3)-4.D0*bielec_pqxx_no(aa,uu,t3,i)&
|
||||
+bielec_pxxq_no(aa,t3,u3,ii))
|
||||
do v=1,n_act_orb
|
||||
vv=list_act(v)
|
||||
v3=v+n_core_orb
|
||||
|
|
@ -439,9 +437,9 @@ END_DOC
|
|||
integer :: x3
|
||||
xx=list_act(x)
|
||||
x3=x+n_core_orb
|
||||
term-=2.D0*(P0tuvx_no(t,u,v,x)*bielec_pqxx(aa,ii,v3,x3) &
|
||||
term-=2.D0*(P0tuvx_no(t,u,v,x)*bielec_pqxx_no(aa,ii,v3,x3) &
|
||||
+(P0tuvx_no(t,v,u,x)+P0tuvx_no(t,v,x,u)) &
|
||||
*bielec_pqxx(aa,xx,v3,i))
|
||||
*bielec_pqxx_no(aa,xx,v3,i))
|
||||
end do
|
||||
end do
|
||||
if (t.eq.u) then
|
||||
|
|
@ -467,19 +465,19 @@ END_DOC
|
|||
if (a.eq.b) then
|
||||
! ia/ia
|
||||
term=2.D0*(Fipq(aa,aa)+Fapq(aa,aa)-Fipq(ii,ii)-Fapq(ii,ii))
|
||||
term+=2.D0*(3.D0*bielec_pxxq(aa,i,i,aa)-bielec_pqxx(aa,aa,i,i))
|
||||
term+=2.D0*(3.D0*bielec_pxxq_no(aa,i,i,aa)-bielec_pqxx_no(aa,aa,i,i))
|
||||
else
|
||||
bb=list_virt(b)
|
||||
! ia/ib
|
||||
term=2.D0*(Fipq(aa,bb)+Fapq(aa,bb))
|
||||
term+=2.D0*(3.D0*bielec_pxxq(aa,i,i,bb)-bielec_pqxx(aa,bb,i,i))
|
||||
term+=2.D0*(3.D0*bielec_pxxq_no(aa,i,i,bb)-bielec_pqxx_no(aa,bb,i,i))
|
||||
end if
|
||||
else
|
||||
! ia/jb
|
||||
jj=list_core(j)
|
||||
bb=list_virt(b)
|
||||
term=2.D0*(4.D0*bielec_pxxq(aa,i,j,bb)-bielec_pqxx(aa,bb,i,j) &
|
||||
-bielec_pxxq(aa,j,i,bb))
|
||||
term=2.D0*(4.D0*bielec_pxxq_no(aa,i,j,bb)-bielec_pqxx_no(aa,bb,i,j) &
|
||||
-bielec_pxxq_no(aa,j,i,bb))
|
||||
if (a.eq.b) then
|
||||
term-=2.D0*(Fipq(ii,jj)+Fapq(ii,jj))
|
||||
end if
|
||||
|
|
@ -503,15 +501,15 @@ END_DOC
|
|||
tt=list_act(t)
|
||||
bb=list_virt(b)
|
||||
t3=t+n_core_orb
|
||||
term=occnum(tt)*(4.D0*bielec_pxxq(aa,i,t3,bb)-bielec_pxxq(aa,t3,i,bb) &
|
||||
-bielec_pqxx(aa,bb,i,t3))
|
||||
term=occnum(tt)*(4.D0*bielec_pxxq_no(aa,i,t3,bb)-bielec_pxxq_no(aa,t3,i,bb)&
|
||||
-bielec_pqxx_no(aa,bb,i,t3))
|
||||
if (a.eq.b) then
|
||||
term-=Fipq(tt,ii)+Fapq(tt,ii)
|
||||
term-=0.5D0*occnum(tt)*Fipq(tt,ii)
|
||||
do v=1,n_act_orb
|
||||
do x=1,n_act_orb
|
||||
do y=1,n_act_orb
|
||||
term-=P0tuvx_no(t,v,x,y)*bielecCI(x,y,v,ii)
|
||||
term-=P0tuvx_no(t,v,x,y)*bielecCI_no(x,y,v,ii)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
|
@ -545,11 +543,11 @@ END_DOC
|
|||
do x=1,n_act_orb
|
||||
xx=list_act(x)
|
||||
x3=x+n_core_orb
|
||||
t2+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx(aa,aa,v3,x3) &
|
||||
t2+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,aa,v3,x3) &
|
||||
+(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v))* &
|
||||
bielec_pxxq(aa,x3,v3,aa))
|
||||
bielec_pxxq_no(aa,x3,v3,aa))
|
||||
do y=1,n_act_orb
|
||||
t3-=2.D0*P0tuvx_no(t,v,x,y)*bielecCI(t,v,y,xx)
|
||||
t3-=2.D0*P0tuvx_no(t,v,x,y)*bielecCI_no(t,v,y,xx)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
|
@ -565,9 +563,9 @@ END_DOC
|
|||
do x=1,n_act_orb
|
||||
xx=list_act(x)
|
||||
x3=x+n_core_orb
|
||||
term+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx(aa,bb,v3,x3) &
|
||||
term+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,bb,v3,x3) &
|
||||
+(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v)) &
|
||||
*bielec_pxxq(aa,x3,v3,bb))
|
||||
*bielec_pxxq_no(aa,x3,v3,bb))
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
|
|
@ -582,9 +580,9 @@ END_DOC
|
|||
do x=1,n_act_orb
|
||||
xx=list_act(x)
|
||||
x3=x+n_core_orb
|
||||
term+=2.D0*(P0tuvx_no(t,u,v,x)*bielec_pqxx(aa,bb,v3,x3) &
|
||||
term+=2.D0*(P0tuvx_no(t,u,v,x)*bielec_pqxx_no(aa,bb,v3,x3) &
|
||||
+(P0tuvx_no(t,x,v,u)+P0tuvx_no(t,x,u,v)) &
|
||||
*bielec_pxxq(aa,x3,v3,bb))
|
||||
*bielec_pxxq_no(aa,x3,v3,bb))
|
||||
end do
|
||||
end do
|
||||
if (a.eq.b) then
|
||||
|
|
@ -592,8 +590,8 @@ END_DOC
|
|||
do v=1,n_act_orb
|
||||
do x=1,n_act_orb
|
||||
do y=1,n_act_orb
|
||||
term-=P0tuvx_no(t,v,x,y)*bielecCI(x,y,v,uu)
|
||||
term-=P0tuvx_no(u,v,x,y)*bielecCI(x,y,v,tt)
|
||||
term-=P0tuvx_no(t,v,x,y)*bielecCI_no(x,y,v,uu)
|
||||
term-=P0tuvx_no(u,v,x,y)*bielecCI_no(x,y,v,tt)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
|
|
|||
|
|
@ -1,9 +1,41 @@
|
|||
! -*- F90 -*-
|
||||
BEGIN_PROVIDER [real*8, Fipq, (mo_num,mo_num) ]
|
||||
&BEGIN_PROVIDER [real*8, Fapq, (mo_num,mo_num) ]
|
||||
BEGIN_DOC
|
||||
! the inactive and the active Fock matrices, in molecular
|
||||
! orbitals
|
||||
! the inactive Fock matrix, in molecular orbitals
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: p,q,k,kk,t,tt,u,uu
|
||||
|
||||
do q=1,mo_num
|
||||
do p=1,mo_num
|
||||
Fipq(p,q)=one_ints(p,q)
|
||||
end do
|
||||
end do
|
||||
|
||||
! the inactive Fock matrix
|
||||
do k=1,n_core_orb
|
||||
kk=list_core(k)
|
||||
do q=1,mo_num
|
||||
do p=1,mo_num
|
||||
Fipq(p,q)+=2.D0*bielec_pqxx_no(p,q,k,k) -bielec_pxxq_no(p,k,k,q)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
if (bavard) then
|
||||
integer :: i
|
||||
write(6,*)
|
||||
write(6,*) ' the diagonal of the inactive effective Fock matrix '
|
||||
write(6,'(5(i3,F12.5))') (i,Fipq(i,i),i=1,mo_num)
|
||||
write(6,*)
|
||||
end if
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [real*8, Fapq, (mo_num,mo_num) ]
|
||||
BEGIN_DOC
|
||||
! the active active Fock matrix, in molecular orbitals
|
||||
! we create them in MOs, quite expensive
|
||||
!
|
||||
! for an implementation in AOs we need first the natural orbitals
|
||||
|
|
@ -11,36 +43,17 @@ BEGIN_DOC
|
|||
!
|
||||
END_DOC
|
||||
implicit none
|
||||
double precision, allocatable :: integrals_array1(:,:)
|
||||
double precision, allocatable :: integrals_array2(:,:)
|
||||
integer :: p,q,k,kk,t,tt,u,uu
|
||||
allocate(integrals_array1(mo_num,mo_num))
|
||||
allocate(integrals_array2(mo_num,mo_num))
|
||||
|
||||
do p=1,mo_num
|
||||
do q=1,mo_num
|
||||
Fipq(p,q)=one_ints(p,q)
|
||||
Fapq(p,q)=0.D0
|
||||
end do
|
||||
end do
|
||||
|
||||
! the inactive Fock matrix
|
||||
do k=1,n_core_orb
|
||||
kk=list_core(k)
|
||||
do p=1,mo_num
|
||||
do q=1,mo_num
|
||||
Fipq(p,q)+=2.D0*bielec_pqxx(p,q,k,k) -bielec_pxxq(p,k,k,q)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
Fapq = 0.d0
|
||||
|
||||
! the active Fock matrix, D0tu is diagonal
|
||||
do t=1,n_act_orb
|
||||
tt=list_act(t)
|
||||
do p=1,mo_num
|
||||
do q=1,mo_num
|
||||
do p=1,mo_num
|
||||
Fapq(p,q)+=occnum(tt) &
|
||||
*(bielec_pqxx(p,q,tt,tt)-0.5D0*bielec_pxxq(p,tt,tt,q))
|
||||
*(bielec_pqxx_no(p,q,tt,tt)-0.5D0*bielec_pxxq_no(p,tt,tt,q))
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
|
|
|||
|
|
@ -1,21 +1,40 @@
|
|||
! -*- F90 -*-
|
||||
! diagonalize D0tu
|
||||
! save the diagonal somewhere, in inverse order
|
||||
! 4-index-transform the 2-particle density matrix over active orbitals
|
||||
! correct the bielectronic integrals
|
||||
! correct the monoelectronic integrals
|
||||
! put integrals on file, as well orbitals, and the density matrices
|
||||
!
|
||||
subroutine trf_to_natorb
|
||||
BEGIN_PROVIDER [real*8, occnum, (mo_num)]
|
||||
implicit none
|
||||
integer :: i,j,k,l,t,u,p,q,pp
|
||||
real*8 :: eigval(n_act_orb),natorbsCI(n_act_orb,n_act_orb)
|
||||
real*8 :: d(n_act_orb),d1(n_act_orb),d2(n_act_orb)
|
||||
BEGIN_DOC
|
||||
! MO occupation numbers
|
||||
END_DOC
|
||||
|
||||
integer :: i
|
||||
occnum=0.D0
|
||||
do i=1,n_core_orb
|
||||
occnum(list_core(i))=2.D0
|
||||
end do
|
||||
|
||||
do i=1,n_act_orb
|
||||
occnum(list_act(i))=occ_act(n_act_orb-i+1)
|
||||
end do
|
||||
|
||||
write(6,*) ' occupation numbers '
|
||||
do i=1,mo_num
|
||||
write(6,*) i,occnum(i)
|
||||
end do
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ real*8, natorbsCI, (n_act_orb,n_act_orb) ]
|
||||
&BEGIN_PROVIDER [ real*8, occ_act, (n_act_orb) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Natural orbitals of CI
|
||||
END_DOC
|
||||
integer :: i, j
|
||||
|
||||
call lapack_diag(occ_act,natorbsCI,D0tu,n_act_orb,n_act_orb)
|
||||
|
||||
call lapack_diag(eigval,natorbsCI,D0tu,n_act_orb,n_act_orb)
|
||||
write(6,*) ' found occupation numbers as '
|
||||
do i=1,n_act_orb
|
||||
write(6,*) i,eigval(i)
|
||||
write(6,*) i,occ_act(i)
|
||||
end do
|
||||
|
||||
if (bavard) then
|
||||
|
|
@ -38,24 +57,26 @@ real*8 :: xmx
|
|||
natOrbsCI(j,i)*=xmx
|
||||
end do
|
||||
|
||||
|
||||
write(6,*) ' Eigenvector No ',i
|
||||
write(6,'(5(I3,F12.5))') (j,natOrbsCI(j,i),j=1,n_act_orb)
|
||||
end do
|
||||
end if
|
||||
|
||||
do i=1,n_act_orb
|
||||
do j=1,n_act_orb
|
||||
D0tu(i,j)=0.D0
|
||||
end do
|
||||
! fill occupation numbers in descending order
|
||||
D0tu(i,i)=eigval(n_act_orb-i+1)
|
||||
end do
|
||||
!
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [real*8, P0tuvx_no, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! 4-index transformation of 2part matrices
|
||||
!
|
||||
END_DOC
|
||||
integer :: i,j,k,l,p,q,pp
|
||||
real*8 :: d(n_act_orb)
|
||||
|
||||
! index per index
|
||||
! first quarter
|
||||
P0tuvx_no(:,:,:,:) = P0tuvx(:,:,:,:)
|
||||
|
||||
do j=1,n_act_orb
|
||||
do k=1,n_act_orb
|
||||
do l=1,n_act_orb
|
||||
|
|
@ -65,11 +86,11 @@ real*8 :: xmx
|
|||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=P0tuvx(q,j,k,l)*natorbsCI(q,p)
|
||||
d(pp)+=P0tuvx_no(q,j,k,l)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
P0tuvx(p,j,k,l)=d(p)
|
||||
P0tuvx_no(p,j,k,l)=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
|
@ -84,11 +105,11 @@ real*8 :: xmx
|
|||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=P0tuvx(j,q,k,l)*natorbsCI(q,p)
|
||||
d(pp)+=P0tuvx_no(j,q,k,l)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
P0tuvx(j,p,k,l)=d(p)
|
||||
P0tuvx_no(j,p,k,l)=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
|
@ -103,11 +124,11 @@ real*8 :: xmx
|
|||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=P0tuvx(j,k,q,l)*natorbsCI(q,p)
|
||||
d(pp)+=P0tuvx_no(j,k,q,l)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
P0tuvx(j,k,p,l)=d(p)
|
||||
P0tuvx_no(j,k,p,l)=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
|
@ -122,24 +143,30 @@ real*8 :: xmx
|
|||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=P0tuvx(j,k,l,q)*natorbsCI(q,p)
|
||||
d(pp)+=P0tuvx_no(j,k,l,q)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
P0tuvx(j,k,l,p)=d(p)
|
||||
P0tuvx_no(j,k,l,p)=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
write(6,*) ' transformed P0tuvx '
|
||||
!
|
||||
! one-electron integrals
|
||||
!
|
||||
do i=1,mo_num
|
||||
do j=1,mo_num
|
||||
onetrf(i,j)=mo_one_e_integrals(i,j)
|
||||
end do
|
||||
end do
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [real*8, onetrf, (mo_num,mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Transformed one-e integrals
|
||||
END_DOC
|
||||
integer :: i,j, p, pp, q
|
||||
real*8 :: d(n_act_orb)
|
||||
onetrf(:,:)=mo_one_e_integrals(:,:)
|
||||
|
||||
! 1st half-trf
|
||||
do j=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
|
|
@ -155,6 +182,7 @@ real*8 :: xmx
|
|||
onetrf(list_act(p),j)=d(p)
|
||||
end do
|
||||
end do
|
||||
|
||||
! 2nd half-trf
|
||||
do j=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
|
|
@ -171,14 +199,18 @@ real*8 :: xmx
|
|||
end do
|
||||
end do
|
||||
write(6,*) ' transformed onetrf '
|
||||
!
|
||||
! Orbitals
|
||||
!
|
||||
do j=1,ao_num
|
||||
do i=1,mo_num
|
||||
NatOrbsFCI(j,i)=mo_coef(j,i)
|
||||
end do
|
||||
end do
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [real*8, NatOrbsFCI, (ao_num,mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! FCI natural orbitals
|
||||
END_DOC
|
||||
integer :: i,j, p, pp, q
|
||||
real*8 :: d(n_act_orb)
|
||||
|
||||
NatOrbsFCI(:,:)=mo_coef(:,:)
|
||||
|
||||
do j=1,ao_num
|
||||
do p=1,n_act_orb
|
||||
|
|
@ -195,229 +227,25 @@ real*8 :: xmx
|
|||
end do
|
||||
end do
|
||||
write(6,*) ' transformed orbitals '
|
||||
!
|
||||
! now the bielectronic integrals
|
||||
!
|
||||
!!$ write(6,*) ' before the transformation '
|
||||
!!$integer :: kk,ll,ii,jj
|
||||
!!$real*8 :: h1,h2,h3
|
||||
!!$ do i=1,n_act_orb
|
||||
!!$ ii=list_act(i)
|
||||
!!$ do j=1,n_act_orb
|
||||
!!$ jj=list_act(j)
|
||||
!!$ do k=1,n_act_orb
|
||||
!!$ kk=list_act(k)
|
||||
!!$ do l=1,n_act_orb
|
||||
!!$ ll=list_act(l)
|
||||
!!$ h1=bielec_PQxxtmp(ii,jj,k+n_core_orb,l+n_core_orb)
|
||||
!!$ h2=bielec_PxxQtmp(ii,j+n_core_orb,k+n_core_orb,ll)
|
||||
!!$ h3=bielecCItmp(i,j,k,ll)
|
||||
!!$ if ((h1.ne.h2).or.(h1.ne.h3)) then
|
||||
!!$ write(6,9901) i,j,k,l,h1,h2,h3
|
||||
!!$9901 format(' aie ',4i4,3E20.12)
|
||||
!!$9902 format('correct',4i4,3E20.12)
|
||||
!!$ else
|
||||
!!$ write(6,9902) i,j,k,l,h1,h2,h3
|
||||
!!$ end if
|
||||
!!$ end do
|
||||
!!$ end do
|
||||
!!$ end do
|
||||
!!$ end do
|
||||
END_PROVIDER
|
||||
|
||||
do j=1,mo_num
|
||||
do k=1,n_core_orb+n_act_orb
|
||||
do l=1,n_core_orb+n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d1(p)=0.D0
|
||||
d2(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d1(pp)+=bielec_PQxxtmp(list_act(q),j,k,l)*natorbsCI(q,p)
|
||||
d2(pp)+=bielec_PxxQtmp(list_act(q),k,l,j)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielec_PQxxtmp(list_act(p),j,k,l)=d1(p)
|
||||
bielec_PxxQtmp(list_act(p),k,l,j)=d2(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 2nd quarter
|
||||
do j=1,mo_num
|
||||
do k=1,n_core_orb+n_act_orb
|
||||
do l=1,n_core_orb+n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d1(p)=0.D0
|
||||
d2(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d1(pp)+=bielec_PQxxtmp(j,list_act(q),k,l)*natorbsCI(q,p)
|
||||
d2(pp)+=bielec_PxxQtmp(j,k,l,list_act(q))*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielec_PQxxtmp(j,list_act(p),k,l)=d1(p)
|
||||
bielec_PxxQtmp(j,k,l,list_act(p))=d2(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 3rd quarter
|
||||
do j=1,mo_num
|
||||
do k=1,mo_num
|
||||
do l=1,n_core_orb+n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d1(p)=0.D0
|
||||
d2(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d1(pp)+=bielec_PQxxtmp(j,k,n_core_orb+q,l)*natorbsCI(q,p)
|
||||
d2(pp)+=bielec_PxxQtmp(j,n_core_orb+q,l,k)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielec_PQxxtmp(j,k,n_core_orb+p,l)=d1(p)
|
||||
bielec_PxxQtmp(j,n_core_orb+p,l,k)=d2(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 4th quarter
|
||||
do j=1,mo_num
|
||||
do k=1,mo_num
|
||||
do l=1,n_core_orb+n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d1(p)=0.D0
|
||||
d2(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d1(pp)+=bielec_PQxxtmp(j,k,l,n_core_orb+q)*natorbsCI(q,p)
|
||||
d2(pp)+=bielec_PxxQtmp(j,l,n_core_orb+q,k)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielec_PQxxtmp(j,k,l,n_core_orb+p)=d1(p)
|
||||
bielec_PxxQtmp(j,l,n_core_orb+p,k)=d2(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
write(6,*) ' transformed PQxx and PxxQ '
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
subroutine trf_to_natorb()
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! save the diagonal somewhere, in inverse order
|
||||
! 4-index-transform the 2-particle density matrix over active orbitals
|
||||
! correct the bielectronic integrals
|
||||
! correct the monoelectronic integrals
|
||||
! put integrals on file, as well orbitals, and the density matrices
|
||||
!
|
||||
! and finally the bielecCI integrals
|
||||
!
|
||||
do j=1,n_act_orb
|
||||
do k=1,n_act_orb
|
||||
do l=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielecCItmp(q,j,k,l)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielecCItmp(p,j,k,l)=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 2nd quarter
|
||||
do j=1,n_act_orb
|
||||
do k=1,n_act_orb
|
||||
do l=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielecCItmp(j,q,k,l)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielecCItmp(j,p,k,l)=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 3rd quarter
|
||||
do j=1,n_act_orb
|
||||
do k=1,n_act_orb
|
||||
do l=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielecCItmp(j,k,q,l)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielecCItmp(j,k,p,l)=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 4th quarter
|
||||
do j=1,n_act_orb
|
||||
do k=1,n_act_orb
|
||||
do l=1,n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielecCItmp(j,k,l,list_act(q))*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielecCItmp(j,k,l,list_act(p))=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
write(6,*) ' transformed tuvP '
|
||||
!
|
||||
! that's all
|
||||
!
|
||||
!!$
|
||||
!!$! test coherence of the bielectronic integals
|
||||
!!$! PQxx = PxxQ = tuvP for some of the indices
|
||||
!!$ write(6,*) ' after the transformation '
|
||||
!!$ do i=1,n_act_orb
|
||||
!!$ ii=list_act(i)
|
||||
!!$ do j=1,n_act_orb
|
||||
!!$ jj=list_act(j)
|
||||
!!$ do k=1,n_act_orb
|
||||
!!$ kk=list_act(k)
|
||||
!!$ do l=1,n_act_orb
|
||||
!!$ ll=list_act(l)
|
||||
!!$ h1=bielec_PQxxtmp(ii,jj,k+n_core_orb,l+n_core_orb)
|
||||
!!$ h2=bielec_PxxQtmp(ii,j+n_core_orb,k+n_core_orb,ll)
|
||||
!!$ h3=bielecCItmp(i,j,k,ll)
|
||||
!!$ if ((abs(h1-h2).gt.1.D-14).or.(abs(h1-h3).gt.1.D-14)) then
|
||||
!!$ write(6,9901) i,j,k,l,h1,h1-h2,h1-h3
|
||||
!!$ else
|
||||
!!$ write(6,9902) i,j,k,l,h1,h2,h3
|
||||
!!$ end if
|
||||
!!$ end do
|
||||
!!$ end do
|
||||
!!$ end do
|
||||
!!$ end do
|
||||
END_DOC
|
||||
integer :: i,j,k,l,t,u,p,q,pp
|
||||
real*8 :: d(n_act_orb),d1(n_act_orb),d2(n_act_orb)
|
||||
|
||||
! we recalculate total energies
|
||||
write(6,*)
|
||||
|
|
@ -446,29 +274,28 @@ real*8 :: xmx
|
|||
e_one_all+=2.D0*onetrf(ii,ii)
|
||||
do j=1,n_core_orb
|
||||
jj=list_core(j)
|
||||
e_two_all+=2.D0*bielec_PQxxtmp(ii,ii,j,j)-bielec_PQxxtmp(ii,jj,j,i)
|
||||
e_two_all+=2.D0*bielec_PQxx_no(ii,ii,j,j)-bielec_PQxx_no(ii,jj,j,i)
|
||||
end do
|
||||
do t=1,n_act_orb
|
||||
tt=list_act(t)
|
||||
t3=t+n_core_orb
|
||||
do u=1,n_act_orb
|
||||
uu=list_act(u)
|
||||
u3=u+n_core_orb
|
||||
e_two_all+=D0tu(t,u)*(2.D0*bielec_PQxxtmp(tt,uu,i,i) &
|
||||
-bielec_PQxxtmp(tt,ii,i,u3))
|
||||
end do
|
||||
e_two_all += occnum(list_act(t)) * &
|
||||
(2.d0*bielec_PQxx_no(tt,tt,i,i) - bielec_PQxx_no(tt,ii,i,t3))
|
||||
end do
|
||||
end do
|
||||
|
||||
|
||||
|
||||
do t=1,n_act_orb
|
||||
tt=list_act(t)
|
||||
e_one_all += occnum(list_act(t))*onetrf(tt,tt)
|
||||
do u=1,n_act_orb
|
||||
uu=list_act(u)
|
||||
e_one_all+=D0tu(t,u)*onetrf(tt,uu)
|
||||
do v=1,n_act_orb
|
||||
v3=v+n_core_orb
|
||||
do x=1,n_act_orb
|
||||
x3=x+n_core_orb
|
||||
e_two_all +=P0tuvx(t,u,v,x)*bielec_PQxxtmp(tt,uu,v3,x3)
|
||||
e_two_all +=P0tuvx_no(t,u,v,x)*bielec_PQxx_no(tt,uu,v3,x3)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
|
@ -483,8 +310,8 @@ real*8 :: xmx
|
|||
ecore_bis+=2.D0*onetrf(ii,ii)
|
||||
do j=1,n_core_orb
|
||||
jj=list_core(j)
|
||||
ecore +=2.D0*bielec_PQxxtmp(ii,ii,j,j)-bielec_PQxxtmp(ii,jj,j,i)
|
||||
ecore_bis+=2.D0*bielec_PxxQtmp(ii,i,j,jj)-bielec_PxxQtmp(ii,j,j,ii)
|
||||
ecore +=2.D0*bielec_PQxx_no(ii,ii,j,j)-bielec_PQxx_no(ii,jj,j,i)
|
||||
ecore_bis+=2.D0*bielec_PxxQ_no(ii,i,j,jj)-bielec_PxxQ_no(ii,j,j,ii)
|
||||
end do
|
||||
end do
|
||||
eone =0.D0
|
||||
|
|
@ -495,18 +322,18 @@ real*8 :: xmx
|
|||
do t=1,n_act_orb
|
||||
tt=list_act(t)
|
||||
t3=t+n_core_orb
|
||||
eone += occnum(list_act(t))*onetrf(tt,tt)
|
||||
eone_bis += occnum(list_act(t))*onetrf(tt,tt)
|
||||
do i=1,n_core_orb
|
||||
ii=list_core(i)
|
||||
eone += occnum(list_act(t)) * &
|
||||
(2.D0*bielec_PQxx_no(tt,tt,i,i ) - bielec_PQxx_no(tt,ii,i,t3))
|
||||
eone_bis += occnum(list_act(t)) * &
|
||||
(2.D0*bielec_PxxQ_no(tt,t3,i,ii) - bielec_PxxQ_no(tt,i ,i,tt))
|
||||
end do
|
||||
do u=1,n_act_orb
|
||||
uu=list_act(u)
|
||||
u3=u+n_core_orb
|
||||
eone +=D0tu(t,u)*onetrf(tt,uu)
|
||||
eone_bis+=D0tu(t,u)*onetrf(tt,uu)
|
||||
do i=1,n_core_orb
|
||||
ii=list_core(i)
|
||||
eone +=D0tu(t,u)*(2.D0*bielec_PQxxtmp(tt,uu,i,i) &
|
||||
-bielec_PQxxtmp(tt,ii,i,u3))
|
||||
eone_bis+=D0tu(t,u)*(2.D0*bielec_PxxQtmp(tt,u3,i,ii) &
|
||||
-bielec_PxxQtmp(tt,i,i,uu))
|
||||
end do
|
||||
do v=1,n_act_orb
|
||||
vv=list_act(v)
|
||||
v3=v+n_core_orb
|
||||
|
|
@ -514,12 +341,12 @@ real*8 :: xmx
|
|||
xx=list_act(x)
|
||||
x3=x+n_core_orb
|
||||
real*8 :: h1,h2,h3
|
||||
h1=bielec_PQxxtmp(tt,uu,v3,x3)
|
||||
h2=bielec_PxxQtmp(tt,u3,v3,xx)
|
||||
h3=bielecCItmp(t,u,v,xx)
|
||||
etwo +=P0tuvx(t,u,v,x)*h1
|
||||
etwo_bis+=P0tuvx(t,u,v,x)*h2
|
||||
etwo_ter+=P0tuvx(t,u,v,x)*h3
|
||||
h1=bielec_PQxx_no(tt,uu,v3,x3)
|
||||
h2=bielec_PxxQ_no(tt,u3,v3,xx)
|
||||
h3=bielecCI_no(t,u,v,xx)
|
||||
etwo +=P0tuvx_no(t,u,v,x)*h1
|
||||
etwo_bis+=P0tuvx_no(t,u,v,x)*h2
|
||||
etwo_ter+=P0tuvx_no(t,u,v,x)*h3
|
||||
if ((abs(h1-h2).gt.1.D-14).or.(abs(h1-h3).gt.1.D-14)) then
|
||||
write(6,9901) t,u,v,x,h1,h2,h3
|
||||
9901 format('aie: ',4I4,3E20.12)
|
||||
|
|
@ -540,9 +367,7 @@ real*8 :: h1,h2,h3
|
|||
write(6,*) ' ----------------------------------------- '
|
||||
write(6,*) ' sum of all = ',eone+etwo+ecore
|
||||
write(6,*)
|
||||
SOFT_TOUCH ecore ecore_bis eone eone_bis etwo etwo_bis etwo_ter
|
||||
|
||||
end subroutine trf_to_natorb
|
||||
|
||||
BEGIN_PROVIDER [real*8, onetrf, (mo_num,mo_num)]
|
||||
&BEGIN_PROVIDER [real*8, NatOrbsFCI, (ao_num,mo_num)]
|
||||
END_PROVIDER
|
||||
|
|
|
|||
|
|
@ -1,65 +0,0 @@
|
|||
! -*- F90 -*-
|
||||
BEGIN_PROVIDER [real*8, occnum, (mo_num)]
|
||||
implicit none
|
||||
integer :: i,kk,j
|
||||
logical :: lread
|
||||
real*8 :: rdum
|
||||
do i=1,mo_num
|
||||
occnum(i)=0.D0
|
||||
end do
|
||||
do i=1,n_core_orb
|
||||
occnum(list_core(i))=2.D0
|
||||
end do
|
||||
|
||||
open(unit=12,file='D0tu.dat',form='formatted',status='old')
|
||||
lread=.true.
|
||||
do while (lread)
|
||||
read(12,*,iostat=kk) i,j,rdum
|
||||
if (kk.ne.0) then
|
||||
lread=.false.
|
||||
else
|
||||
if (i.eq.j) then
|
||||
occnum(list_act(i))=rdum
|
||||
else
|
||||
write(6,*) ' WARNING - no natural orbitals !'
|
||||
write(6,*) i,j,rdum
|
||||
end if
|
||||
end if
|
||||
end do
|
||||
close(12)
|
||||
write(6,*) ' read occupation numbers '
|
||||
do i=1,mo_num
|
||||
write(6,*) i,occnum(i)
|
||||
end do
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [real*8, P0tuvx_no, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
integer :: i,j,k,l,kk
|
||||
real*8 :: rdum
|
||||
logical :: lread
|
||||
|
||||
do i=1,n_act_orb
|
||||
do j=1,n_act_orb
|
||||
do k=1,n_act_orb
|
||||
do l=1,n_act_orb
|
||||
P0tuvx_no(l,k,j,i)=0.D0
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
open(unit=12,file='P0tuvx.dat',form='formatted',status='old')
|
||||
lread=.true.
|
||||
do while (lread)
|
||||
read(12,*,iostat=kk) i,j,k,l,rdum
|
||||
if (kk.ne.0) then
|
||||
lread=.false.
|
||||
else
|
||||
P0tuvx_no(i,j,k,l)=rdum
|
||||
end if
|
||||
end do
|
||||
close(12)
|
||||
write(6,*) ' read the 2-particle density matrix '
|
||||
END_PROVIDER
|
||||
|
|
@ -1,4 +1,3 @@
|
|||
! -*- F90 -*-
|
||||
BEGIN_PROVIDER [real*8, etwo]
|
||||
&BEGIN_PROVIDER [real*8, eone]
|
||||
&BEGIN_PROVIDER [real*8, eone_bis]
|
||||
|
|
@ -16,7 +15,7 @@ real*8 :: e_one_all,e_two_all
|
|||
e_one_all+=2.D0*mo_one_e_integrals(ii,ii)
|
||||
do j=1,n_core_orb
|
||||
jj=list_core(j)
|
||||
e_two_all+=2.D0*bielec_PQxxtmp(ii,ii,j,j)-bielec_PQxxtmp(ii,jj,j,i)
|
||||
e_two_all+=2.D0*bielec_PQxx(ii,ii,j,j)-bielec_PQxx(ii,jj,j,i)
|
||||
end do
|
||||
do t=1,n_act_orb
|
||||
tt=list_act(t)
|
||||
|
|
@ -24,8 +23,8 @@ real*8 :: e_one_all,e_two_all
|
|||
do u=1,n_act_orb
|
||||
uu=list_act(u)
|
||||
u3=u+n_core_orb
|
||||
e_two_all+=D0tu(t,u)*(2.D0*bielec_PQxxtmp(tt,uu,i,i) &
|
||||
-bielec_PQxxtmp(tt,ii,i,u3))
|
||||
e_two_all+=D0tu(t,u)*(2.D0*bielec_PQxx(tt,uu,i,i) &
|
||||
-bielec_PQxx(tt,ii,i,u3))
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
|
@ -38,7 +37,7 @@ real*8 :: e_one_all,e_two_all
|
|||
v3=v+n_core_orb
|
||||
do x=1,n_act_orb
|
||||
x3=x+n_core_orb
|
||||
e_two_all +=P0tuvx(t,u,v,x)*bielec_PQxxtmp(tt,uu,v3,x3)
|
||||
e_two_all +=P0tuvx(t,u,v,x)*bielec_PQxx(tt,uu,v3,x3)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
|
@ -53,8 +52,8 @@ real*8 :: e_one_all,e_two_all
|
|||
ecore_bis+=2.D0*mo_one_e_integrals(ii,ii)
|
||||
do j=1,n_core_orb
|
||||
jj=list_core(j)
|
||||
ecore +=2.D0*bielec_PQxxtmp(ii,ii,j,j)-bielec_PQxxtmp(ii,jj,j,i)
|
||||
ecore_bis+=2.D0*bielec_PxxQtmp(ii,i,j,jj)-bielec_PxxQtmp(ii,j,j,ii)
|
||||
ecore +=2.D0*bielec_PQxx(ii,ii,j,j)-bielec_PQxx(ii,jj,j,i)
|
||||
ecore_bis+=2.D0*bielec_PxxQ(ii,i,j,jj)-bielec_PxxQ(ii,j,j,ii)
|
||||
end do
|
||||
end do
|
||||
eone =0.D0
|
||||
|
|
@ -72,10 +71,10 @@ real*8 :: e_one_all,e_two_all
|
|||
eone_bis+=D0tu(t,u)*mo_one_e_integrals(tt,uu)
|
||||
do i=1,n_core_orb
|
||||
ii=list_core(i)
|
||||
eone +=D0tu(t,u)*(2.D0*bielec_PQxxtmp(tt,uu,i,i) &
|
||||
-bielec_PQxxtmp(tt,ii,i,u3))
|
||||
eone_bis+=D0tu(t,u)*(2.D0*bielec_PxxQtmp(tt,u3,i,ii) &
|
||||
-bielec_PxxQtmp(tt,i,i,uu))
|
||||
eone +=D0tu(t,u)*(2.D0*bielec_PQxx(tt,uu,i,i) &
|
||||
-bielec_PQxx(tt,ii,i,u3))
|
||||
eone_bis+=D0tu(t,u)*(2.D0*bielec_PxxQ(tt,u3,i,ii) &
|
||||
-bielec_PxxQ(tt,i,i,uu))
|
||||
end do
|
||||
do v=1,n_act_orb
|
||||
vv=list_act(v)
|
||||
|
|
@ -84,9 +83,9 @@ real*8 :: e_one_all,e_two_all
|
|||
xx=list_act(x)
|
||||
x3=x+n_core_orb
|
||||
real*8 :: h1,h2,h3
|
||||
h1=bielec_PQxxtmp(tt,uu,v3,x3)
|
||||
h2=bielec_PxxQtmp(tt,u3,v3,xx)
|
||||
h3=bielecCItmp(t,u,v,xx)
|
||||
h1=bielec_PQxx(tt,uu,v3,x3)
|
||||
h2=bielec_PxxQ(tt,u3,v3,xx)
|
||||
h3=bielecCI(t,u,v,xx)
|
||||
etwo +=P0tuvx(t,u,v,x)*h1
|
||||
etwo_bis+=P0tuvx(t,u,v,x)*h2
|
||||
etwo_ter+=P0tuvx(t,u,v,x)*h3
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user