mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 03:23:29 +01:00
super_ci dm not working
This commit is contained in:
eginer
parent
d1145b48db
commit
fb73acf38d
@ -8,7 +8,32 @@ program print_2rdm
|
|||||||
no_vvvv_integrals = .True.
|
no_vvvv_integrals = .True.
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
touch read_wf no_vvvv_integrals
|
touch read_wf no_vvvv_integrals
|
||||||
call routine
|
!call routine
|
||||||
|
call routine_bis
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine routine_bis
|
||||||
|
implicit none
|
||||||
|
integer :: i,j
|
||||||
|
double precision :: accu_d,accu_od
|
||||||
|
accu_d = 0.d0
|
||||||
|
accu_od = 0.d0
|
||||||
|
print*,''
|
||||||
|
print*,''
|
||||||
|
print*,''
|
||||||
|
do i = 1, mo_num
|
||||||
|
write(*,'(100(F8.5,X))')super_ci_dm(i,:)
|
||||||
|
accu_d += super_ci_dm(i,i)
|
||||||
|
do j = i+1, mo_num
|
||||||
|
accu_od += dabs(super_ci_dm(i,j) - super_ci_dm(j,i))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print*,''
|
||||||
|
print*,''
|
||||||
|
print*,'accu_d = ',accu_d
|
||||||
|
print*,'n_elec = ',elec_num
|
||||||
|
print*,'accu_od= ',accu_od
|
||||||
|
print*,''
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine routine
|
subroutine routine
|
||||||
|
|||||||
@ -1,25 +1,158 @@
|
|||||||
BEGIN_PROVIDER [double precision, super_ci_dm, (mo_num,mo_num)]
|
BEGIN_PROVIDER [double precision, super_ci_dm, (mo_num,mo_num)]
|
||||||
implicit none
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! density matrix of the super CI matrix, in the basis of NATURAL ORBITALS OF THE CASCI WF
|
||||||
|
!
|
||||||
|
! This is obtained from annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
|
||||||
|
!
|
||||||
|
! WARNING ::: in the equation B3.d there is a TYPO with a forgotten MINUS SIGN (see variable mat_tmp_dm_super_ci )
|
||||||
|
END_DOC
|
||||||
super_ci_dm = 0.d0
|
super_ci_dm = 0.d0
|
||||||
integer :: i,j
|
integer :: i,j,iorb,jorb
|
||||||
integer :: iorb,jorb
|
integer :: a,aorb,b,borb
|
||||||
integer :: a,aorb
|
integer :: t,torb,v,vorb,u,uorb,x,xorb
|
||||||
double precision :: c0,ci
|
double precision :: c0,ci
|
||||||
c0 = SXeigenvec(1,1)
|
c0 = SXeigenvec(1,1)
|
||||||
! equation B3.a of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
|
! equation B3.a of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
|
||||||
|
! loop over the core/inact
|
||||||
do i = 1, n_core_inact_orb
|
do i = 1, n_core_inact_orb
|
||||||
iorb = list_core_inact(i)
|
iorb = list_core_inact(i)
|
||||||
super_ci_dm(iorb,iorb) = 2.d0
|
super_ci_dm(iorb,iorb) = 2.d0 ! first term of B3.a
|
||||||
|
! loop over the core/inact
|
||||||
do j = 1, n_core_inact_orb
|
do j = 1, n_core_inact_orb
|
||||||
jorb = list_core_inact(j)
|
jorb = list_core_inact(j)
|
||||||
! loop over the core/inact
|
! loop over the virtual
|
||||||
do a = 1, n_virt_orb
|
do a = 1, n_virt_orb
|
||||||
aorb = list_virt(a)
|
aorb = list_virt(a)
|
||||||
super_ci_dm(jorb,iorb) += lowest_super_ci_coef_mo(aorb,iorb) * lowest_super_ci_coef_mo(aorb,jorb)
|
super_ci_dm(jorb,iorb) += -2.d0 * lowest_super_ci_coef_mo(aorb,iorb) * lowest_super_ci_coef_mo(aorb,jorb) ! second term in B3.a
|
||||||
|
super_ci_dm(iorb,jorb) += -2.d0 * lowest_super_ci_coef_mo(aorb,iorb) * lowest_super_ci_coef_mo(aorb,jorb) ! second term in B3.a
|
||||||
|
enddo
|
||||||
|
do t = 1, n_act_orb
|
||||||
|
torb = list_act(t)
|
||||||
|
! thrid term of the B3.a
|
||||||
|
super_ci_dm(jorb,iorb) += - lowest_super_ci_coef_mo(iorb,torb) * lowest_super_ci_coef_mo(jorb,torb) * (2.d0 - occ_act(t))
|
||||||
|
super_ci_dm(iorb,jorb) += - lowest_super_ci_coef_mo(iorb,torb) * lowest_super_ci_coef_mo(jorb,torb) * (2.d0 - occ_act(t))
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
! equation B3.b 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)
|
||||||
|
do t = 1, n_act_orb
|
||||||
|
torb = list_act(t)
|
||||||
|
super_ci_dm(iorb,torb) = c0 * lowest_super_ci_coef_mo(torb,iorb) * (2.d0 - occ_act(t))
|
||||||
|
super_ci_dm(torb,iorb) = c0 * lowest_super_ci_coef_mo(torb,iorb) * (2.d0 - occ_act(t))
|
||||||
|
do a = 1, n_virt_orb
|
||||||
|
aorb = list_act(a)
|
||||||
|
super_ci_dm(iorb,torb) += - lowest_super_ci_coef_mo(aorb,iorb) * lowest_super_ci_coef_mo(aorb,torb) * occ_act(t)
|
||||||
|
super_ci_dm(torb,iorb) += - lowest_super_ci_coef_mo(aorb,iorb) * lowest_super_ci_coef_mo(aorb,torb) * occ_act(t)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! equation B3.c 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)
|
||||||
|
do a = 1, n_act_orb
|
||||||
|
aorb = list_act(a)
|
||||||
|
super_ci_dm(aorb,iorb) = 2.d0 * c0 * lowest_super_ci_coef_mo(aorb,iorb)
|
||||||
|
super_ci_dm(iorb,aorb) = 2.d0 * c0 * lowest_super_ci_coef_mo(aorb,iorb)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! equation B3.d of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
|
||||||
|
do t = 1, n_act_orb
|
||||||
|
torb = list_act(t)
|
||||||
|
super_ci_dm(torb,torb) = occ_act(t) ! first term of equation B3.d
|
||||||
|
do x = 1, n_act_orb
|
||||||
|
xorb = list_act(x)
|
||||||
|
super_ci_dm(torb,uorb) += - occ_act(x) * occ_act(t)* mat_tmp_dm_super_ci(x,x) ! second term involving the ONE-rdm
|
||||||
|
enddo
|
||||||
|
do u = 1, n_act_orb
|
||||||
|
uorb = list_act(u)
|
||||||
|
|
||||||
|
! second term of equation B3.d
|
||||||
|
do x = 1, n_act_orb
|
||||||
|
xorb = list_act(x)
|
||||||
|
do v = 1, n_act_orb
|
||||||
|
vorb = list_act(v)
|
||||||
|
super_ci_dm(torb,uorb) += 2.d0 * P0tuvx(v,x,t,u) * mat_tmp_dm_super_ci(v,x) ! second term involving the TWO-rdm
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! third term of equation B3.d
|
||||||
|
do i = 1, n_core_inact_orb
|
||||||
|
iorb = list_core_inact(i)
|
||||||
|
super_ci_dm(torb,uorb) += lowest_super_ci_coef_mo(iorb,torb) * lowest_super_ci_coef_mo(iorb,uorb) * (2.d0 - occ_act(t) - occ_act(u))
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! equation B3.e of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
|
||||||
|
do t = 1, n_act_orb
|
||||||
|
torb = list_act(t)
|
||||||
|
do a = 1, n_virt_orb
|
||||||
|
aorb = list_virt(a)
|
||||||
|
super_ci_dm(aorb,torb) += c0 * lowest_super_ci_coef_mo(aorb,torb) * occ_act(t)
|
||||||
|
super_ci_dm(torb,aorb) += c0 * lowest_super_ci_coef_mo(aorb,torb) * occ_act(t)
|
||||||
|
do i = 1, n_core_inact_orb
|
||||||
|
iorb = list_core_inact(i)
|
||||||
|
super_ci_dm(aorb,torb) += lowest_super_ci_coef_mo(iorb,aorb) * lowest_super_ci_coef_mo(iorb,torb) * (2.d0 - occ_act(t))
|
||||||
|
super_ci_dm(torb,aorb) += lowest_super_ci_coef_mo(iorb,aorb) * lowest_super_ci_coef_mo(iorb,torb) * (2.d0 - occ_act(t))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! equation B3.f of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
|
||||||
|
do a = 1, n_virt_orb
|
||||||
|
aorb = list_virt(a)
|
||||||
|
do b = 1, n_virt_orb
|
||||||
|
borb= list_virt(b)
|
||||||
|
|
||||||
|
! First term of equation B3.f
|
||||||
|
do i = 1, n_core_inact_orb
|
||||||
|
iorb = list_core_inact(i)
|
||||||
|
super_ci_dm(borb,aorb) += 2.d0 * lowest_super_ci_coef_mo(iorb,aorb) * lowest_super_ci_coef_mo(iorb,borb)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! Second term of equation B3.f
|
||||||
|
do t = 1, n_act_orb
|
||||||
|
torb = list_act(t)
|
||||||
|
super_ci_dm(borb,aorb) += lowest_super_ci_coef_mo(torb,aorb) * lowest_super_ci_coef_mo(torb,borb) * occ_act(t)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, mat_tmp_dm_super_ci, (n_act_orb,n_act_orb)]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! computation of the term in [ ] in the equation B3.d of Roos et. al. Chemical Physics 48 (1980) 157-173
|
||||||
|
!
|
||||||
|
! !!!!! WARNING !!!!!! there is a TYPO: a MINUS SIGN SHOULD APPEAR in that term
|
||||||
|
END_DOC
|
||||||
|
integer :: a,aorb,i,iorb
|
||||||
|
integer :: x,xorb,v,vorb
|
||||||
|
mat_tmp_dm_super_ci = 0.d0
|
||||||
|
do v = 1, n_act_orb
|
||||||
|
vorb = list_act(v)
|
||||||
|
do x = 1, n_act_orb
|
||||||
|
xorb = list_act(x)
|
||||||
|
do a = 1, n_virt_orb
|
||||||
|
aorb = list_act(a)
|
||||||
|
mat_tmp_dm_super_ci(x,v) += lowest_super_ci_coef_mo(aorb,vorb) * lowest_super_ci_coef_mo(aorb,xorb)
|
||||||
|
enddo
|
||||||
|
do i = 1, n_core_inact_orb
|
||||||
|
iorb = list_core_inact(i)
|
||||||
|
! MARK THE MINUS SIGN HERE !!!!!!!!!!! BECAUSE OF TYPO IN THE ORIGINAL PAPER
|
||||||
|
mat_tmp_dm_super_ci(x,v) -= lowest_super_ci_coef_mo(iorb,vorb) * lowest_super_ci_coef_mo(iorb,xorb)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, lowest_super_ci_coef_mo, (mo_num,mo_num)]
|
BEGIN_PROVIDER [double precision, lowest_super_ci_coef_mo, (mo_num,mo_num)]
|
||||||
@ -32,18 +165,8 @@
|
|||||||
do i = 1, nMonoEx
|
do i = 1, nMonoEx
|
||||||
iorb = excit(1,i)
|
iorb = excit(1,i)
|
||||||
jorb = excit(2,i)
|
jorb = excit(2,i)
|
||||||
super_ci_coef_mo(iorb,jorb) = SXeigenvec(i+1,1)
|
lowest_super_ci_coef_mo(iorb,jorb) = SXeigenvec(i+1,1)
|
||||||
super_ci_coef_mo(jorb,iorb) = SXeigenvec(i+1,1)
|
lowest_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
|
enddo
|
||||||
|
|
||||||
! a_{it} of the equation B.2 of Roos et. al. Chemical Physics 48 (1980) 157-173
|
! a_{it} of the equation B.2 of Roos et. al. Chemical Physics 48 (1980) 157-173
|
||||||
@ -51,8 +174,18 @@
|
|||||||
iorb = list_core_inact(i)
|
iorb = list_core_inact(i)
|
||||||
do t = 1, n_act_orb
|
do t = 1, n_act_orb
|
||||||
torb = list_act(t)
|
torb = list_act(t)
|
||||||
super_ci_coef_mo(torb,iorb) *= (2.d0 - occ_act(t))**(-0.5d0)
|
lowest_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)
|
lowest_super_ci_coef_mo(iorb,torb) *= (2.d0 - occ_act(t))**(-0.5d0)
|
||||||
|
enddo
|
||||||
|
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)
|
||||||
|
lowest_super_ci_coef_mo(aorb,iorb) *= sqrt2
|
||||||
|
lowest_super_ci_coef_mo(iorb,aorb) *= sqrt2
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
@ -61,8 +194,8 @@
|
|||||||
aorb = list_virt(a)
|
aorb = list_virt(a)
|
||||||
do t = 1, n_act_orb
|
do t = 1, n_act_orb
|
||||||
torb = list_act(t)
|
torb = list_act(t)
|
||||||
super_ci_coef_mo(torb,aorb) *= occ_act(t)**(-0.5d0)
|
lowest_super_ci_coef_mo(torb,aorb) *= occ_act(t)**(-0.5d0)
|
||||||
super_ci_coef_mo(aorb,torb) *= occ_act(t)**(-0.5d0)
|
lowest_super_ci_coef_mo(aorb,torb) *= occ_act(t)**(-0.5d0)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user