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eginer 2019-10-23 00:11:55 +02:00
parent 0b6bc9abc1
commit b7992a11a9
8 changed files with 417 additions and 228 deletions
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5
src/casscf/EZFIO.cfg
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@ -23,4 +23,9 @@ interface: ezfio,provider,ocaml
default: False default: False
[level_shift_casscf]
type: Positive_float
doc: Energy shift on the virtual MOs to improve SCF convergence
interface: ezfio,provider,ocaml
default: 0.05

1
src/casscf/MORALITY Normal file
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@ -0,0 +1 @@
the CASCF can be obtained if a proper guess is given to the WF part

10
src/casscf/casscf.irp.f
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@ -6,19 +6,23 @@ program casscf
no_vvvv_integrals = .True. no_vvvv_integrals = .True.
pt2_max = 0.02 pt2_max = 0.02
SOFT_TOUCH no_vvvv_integrals pt2_max SOFT_TOUCH no_vvvv_integrals pt2_max
call run_stochastic_cipsi
call run call run
end end
subroutine run subroutine run
implicit none implicit none
double precision :: energy_old, energy double precision :: energy_old, energy
logical :: converged logical :: converged,state_following_casscf_save
integer :: iteration integer :: iteration
converged = .False. converged = .False.
energy = 0.d0 energy = 0.d0
mo_label = "MCSCF" mo_label = "MCSCF"
iteration = 1 iteration = 1
state_following_casscf_save = state_following_casscf
state_following_casscf = .True.
touch state_following_casscf
do while (.not.converged) do while (.not.converged)
call run_stochastic_cipsi call run_stochastic_cipsi
energy_old = energy energy_old = energy
@ -41,6 +45,10 @@ subroutine run
read_wf = .True. read_wf = .True.
call clear_mo_map call clear_mo_map
SOFT_TOUCH mo_coef N_det pt2_max psi_det psi_coef SOFT_TOUCH mo_coef N_det pt2_max psi_det psi_coef
if(iteration .gt. 3)then
state_following_casscf = state_following_casscf_save
touch state_following_casscf
endif
enddo enddo

50
src/casscf/get_energy.irp.f
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@ -16,30 +16,34 @@ subroutine routine_bis
implicit none implicit none
integer :: i,j integer :: i,j
double precision :: accu_d,accu_od double precision :: accu_d,accu_od
accu_d = 0.d0 !accu_d = 0.d0
accu_od = 0.d0 !accu_od = 0.d0
print*,'' !print*,''
print*,'' !print*,''
print*,'' !print*,''
do i = 1, mo_num !do i = 1, mo_num
! write(*,'(100(F8.5,X))')super_ci_dm(i,:) ! write(*,'(100(F8.5,X))')super_ci_dm(i,:)
accu_d += super_ci_dm(i,i) ! accu_d += super_ci_dm(i,i)
do j = i+1, mo_num ! do j = i+1, mo_num
accu_od += dabs(super_ci_dm(i,j) - super_ci_dm(j,i)) ! accu_od += dabs(super_ci_dm(i,j) - super_ci_dm(j,i))
enddo ! enddo
enddo !enddo
print*,'' !print*,''
print*,'' !print*,''
print*,'accu_d = ',accu_d !print*,'accu_d = ',accu_d
print*,'n_elec = ',elec_num !print*,'n_elec = ',elec_num
print*,'accu_od= ',accu_od !print*,'accu_od= ',accu_od
print*,'' !print*,''
accu_d = 0.d0 !accu_d = 0.d0
do i = 1, N_det !do i = 1, N_det
accu_d += psi_coef(i,1)**2 ! accu_d += psi_coef(i,1)**2
enddo !enddo
print*,'accu_d = ',accu_d !print*,'accu_d = ',accu_d
provide superci_natorb !provide superci_natorb
provide switch_mo_coef
mo_coef = switch_mo_coef
call save_mos
end end
subroutine routine subroutine routine

26
src/casscf/neworbs.irp.f
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@ -24,6 +24,9 @@ BEGIN_PROVIDER [real*8, SXmatrix, (nMonoEx+1,nMonoEx+1)]
end do end do
end do end do
do i = 1, nMonoEx
SXmatrix(i+1,i+1) += level_shift_casscf
enddo
if (bavard) then if (bavard) then
do i=2,nMonoEx do i=2,nMonoEx
write(6,*) ' diagonal of the Hessian : ',i,hessmat2(i,i) write(6,*) ' diagonal of the Hessian : ',i,hessmat2(i,i)
@ -99,8 +102,10 @@ END_PROVIDER
integer :: i integer :: i
double precision :: c0 double precision :: c0
c0=SXeigenvec(1,best_vector_ovrlp_casscf) c0=SXeigenvec(1,best_vector_ovrlp_casscf)
print*,'c0 = ',c0
do i=1,nMonoEx+1 do i=1,nMonoEx+1
SXvector(i)=SXeigenvec(i,best_vector_ovrlp_casscf)/c0 SXvector(i)=SXeigenvec(i,best_vector_ovrlp_casscf)/c0
print*,'',i,SXvector(i)
end do end do
END_PROVIDER END_PROVIDER
@ -113,12 +118,31 @@ BEGIN_PROVIDER [double precision, NewOrbs, (ao_num,mo_num) ]
integer :: i,j,ialph integer :: i,j,ialph
if(state_following_casscf)then if(state_following_casscf)then
print*,'Using the state following casscf '
call dgemm('N','T', ao_num,mo_num,mo_num,1.d0, & call dgemm('N','T', ao_num,mo_num,mo_num,1.d0, &
NatOrbsFCI, size(NatOrbsFCI,1), & NatOrbsFCI, size(NatOrbsFCI,1), &
Umat, size(Umat,1), 0.d0, & Umat, size(Umat,1), 0.d0, &
NewOrbs, size(NewOrbs,1)) NewOrbs, size(NewOrbs,1))
else else
NewOrbs = superci_natorb double precision :: damp
print*,'Taking the lowest root for the CASSCF'
if(best_vector_ovrlp_casscf.ne.1)then
provide n_orb_swap
!call dgemm('N','T', ao_num,mo_num,mo_num,1.d0, &
! NatOrbsFCI, size(NatOrbsFCI,1), &
! Umat, size(Umat,1), 0.d0, &
! NewOrbs, size(NewOrbs,1))
NewOrbs = switch_mo_coef
mo_coef = switch_mo_coef
soft_touch mo_coef
call save_mos_no_occ
stop
else
call dgemm('N','T', ao_num,mo_num,mo_num,1.d0, &
NatOrbsFCI, size(NatOrbsFCI,1), &
Umat, size(Umat,1), 0.d0, &
NewOrbs, size(NewOrbs,1))
endif
endif endif
END_PROVIDER END_PROVIDER

207
src/casscf/superci_dm.irp.f Normal file
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@ -0,0 +1,207 @@
BEGIN_PROVIDER [double precision, super_ci_dm, (mo_num,mo_num)]
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
integer :: i,j,iorb,jorb
integer :: a,aorb,b,borb
integer :: t,torb,v,vorb,u,uorb,x,xorb
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
! loop over the core/inact
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
super_ci_dm(iorb,iorb) = 2.d0 ! first term of B3.a
! loop over the core/inact
do j = 1, n_core_inact_orb
jorb = list_core_inact(j)
! loop over the virtual
do a = 1, n_virt_orb
aorb = list_virt(a)
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
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))
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_virt(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_virt_orb
aorb = list_virt(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,torb) += - 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_no(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, superci_natorb, (ao_num,mo_num)
&BEGIN_PROVIDER [double precision, superci_nat_occ, (mo_num)
implicit none
call general_mo_coef_new_as_svd_vectors_of_mo_matrix_eig(super_ci_dm,mo_num,mo_num,mo_num,NatOrbsFCI,superci_nat_occ,superci_natorb)
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_virt(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
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)
lowest_super_ci_coef_mo(iorb,jorb) = SXeigenvec(i+1,1)
lowest_super_ci_coef_mo(jorb,iorb) = SXeigenvec(i+1,1)
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)
lowest_super_ci_coef_mo(torb,iorb) *= (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
! 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)
lowest_super_ci_coef_mo(torb,aorb) *= occ_act(t)**(-0.5d0)
lowest_super_ci_coef_mo(aorb,torb) *= occ_act(t)**(-0.5d0)
enddo
enddo
END_PROVIDER

293
src/casscf/swap_orb.irp.f
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@ -1,207 +1,122 @@
BEGIN_PROVIDER [double precision, super_ci_dm, (mo_num,mo_num)] BEGIN_PROVIDER [double precision, SXvector_lowest, (nMonoEx)]
implicit none implicit none
BEGIN_DOC integer :: i
! density matrix of the super CI matrix, in the basis of NATURAL ORBITALS OF THE CASCI WF do i=2,nMonoEx+1
! SXvector_lowest(i-1)=SXeigenvec(i,1)
! 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
integer :: i,j,iorb,jorb
integer :: a,aorb,b,borb
integer :: t,torb,v,vorb,u,uorb,x,xorb
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
! loop over the core/inact
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
super_ci_dm(iorb,iorb) = 2.d0 ! first term of B3.a
! loop over the core/inact
do j = 1, n_core_inact_orb
jorb = list_core_inact(j)
! loop over the virtual
do a = 1, n_virt_orb
aorb = list_virt(a)
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
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))
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_virt(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_virt_orb
aorb = list_virt(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,torb) += - 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_no(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, superci_natorb, (ao_num,mo_num)
&BEGIN_PROVIDER [double precision, superci_nat_occ, (mo_num)
implicit none
call general_mo_coef_new_as_svd_vectors_of_mo_matrix_eig(super_ci_dm,mo_num,mo_num,mo_num,superci_nat_occ,superci_natorb)
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_virt(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 enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, lowest_super_ci_coef_mo, (mo_num,mo_num)] BEGIN_PROVIDER [double precision, thresh_overlap_switch]
implicit none implicit none
integer :: i,j,iorb,jorb thresh_overlap_switch = 0.5d0
integer :: a, aorb,t, torb END_PROVIDER
double precision :: sqrt2
sqrt2 = 1.d0/dsqrt(2.d0) BEGIN_PROVIDER [integer, max_overlap, (nMonoEx)]
&BEGIN_PROVIDER [integer, n_max_overlap]
implicit none
double precision, allocatable :: vec_tmp(:)
integer, allocatable :: iorder(:)
allocate(vec_tmp(nMonoEx),iorder(nMonoEx))
integer :: i
do i = 1, nMonoEx do i = 1, nMonoEx
iorb = excit(1,i) iorder(i) = i
jorb = excit(2,i) vec_tmp(i) = -dabs(SXvector_lowest(i))
lowest_super_ci_coef_mo(iorb,jorb) = SXeigenvec(i+1,1) print*,'vec_tmp(i) = ',i,vec_tmp(i)
lowest_super_ci_coef_mo(jorb,iorb) = SXeigenvec(i+1,1) enddo
call dsort(vec_tmp,iorder,nMonoEx)
n_max_overlap = 0
do i = 1, nMonoEx
if(dabs(vec_tmp(i)).gt.thresh_overlap_switch)then
print*,vec_tmp(i),iorder(i)
n_max_overlap += 1
max_overlap(n_max_overlap) = iorder(i)
endif
enddo
END_PROVIDER
BEGIN_PROVIDER [integer, orb_swap, (2,n_max_overlap)]
&BEGIN_PROVIDER [integer, n_orb_swap ]
implicit none
use bitmasks ! you need to include the bitmasks_module.f90 features
integer :: i,imono,iorb,jorb,j
n_orb_swap = 0
do i = 1, n_max_overlap
imono = max_overlap(i)
iorb = excit(1,imono)
jorb = excit(2,imono)
if (excit_class(imono) == "c-a")then ! core --> active rotation
n_orb_swap += 1
orb_swap(1,n_orb_swap) = iorb ! core
orb_swap(2,n_orb_swap) = jorb ! active
else if (excit_class(imono) == "a-v")then ! active --> virtual rotation
n_orb_swap += 1
orb_swap(1,n_orb_swap) = jorb ! virtual
orb_swap(2,n_orb_swap) = iorb ! active
endif
enddo
print*,'n_orb_swap = ',n_orb_swap
do i = 1, n_orb_swap
print*,orb_swap(1,i),'-->',orb_swap(2,i)
enddo enddo
! a_{it} of the equation B.2 of Roos et. al. Chemical Physics 48 (1980) 157-173 orb_swap_tmp = orb_swap
do i = 1, n_core_inact_orb integer :: orb_swap_tmp(2,n_max_overlap)
iorb = list_core_inact(i) integer(bit_kind), allocatable :: det_i(:),det_j(:)
do t = 1, n_act_orb allocate(det_i(N_int),det_j(N_int))
torb = list_act(t) logical, allocatable :: good_orb_rot(:)
lowest_super_ci_coef_mo(torb,iorb) *= (2.d0 - occ_act(t))**(-0.5d0) allocate(good_orb_rot(n_orb_swap))
lowest_super_ci_coef_mo(iorb,torb) *= (2.d0 - occ_act(t))**(-0.5d0) good_orb_rot = .True.
integer :: icount,k
do i = 1, n_orb_swap
if(.not.good_orb_rot(i))cycle
det_i = 0_bit_kind
call set_bit_to_integer(orb_swap(1,i),det_i,N_int)
call set_bit_to_integer(orb_swap(2,i),det_i,N_int)
do j = i+1, n_orb_swap
det_j = 0_bit_kind
call set_bit_to_integer(orb_swap(1,j),det_j,N_int)
call set_bit_to_integer(orb_swap(2,j),det_j,N_int)
icount = 0
do k = 1, N_int
icount += popcnt(ior(det_i(k),det_j(k)))
enddo enddo
if (icount.ne.4)then
good_orb_rot(i) = .False.
good_orb_rot(j) = .False.
exit
endif
enddo
enddo
icount = n_orb_swap
n_orb_swap = 0
do i = 1, icount
if(good_orb_rot(i))then
n_orb_swap += 1
orb_swap(1,n_orb_swap) = orb_swap_tmp(1,i)
orb_swap(2,n_orb_swap) = orb_swap_tmp(2,i)
endif
enddo enddo
! a_{ia} of the equation B.2 of Roos et. al. Chemical Physics 48 (1980) 157-173 print*,'Cleaning !!'
do i = 1, n_core_inact_orb print*,'n_orb_swap = ',n_orb_swap
iorb = list_core_inact(i) do i = 1, n_orb_swap
do a = 1, n_virt_orb print*,orb_swap(1,i),'-->',orb_swap(2,i)
aorb = list_virt(a)
lowest_super_ci_coef_mo(aorb,iorb) *= sqrt2
lowest_super_ci_coef_mo(iorb,aorb) *= sqrt2
enddo
enddo enddo
END_PROVIDER
! a_{ta} of the equation B.2 of Roos et. al. Chemical Physics 48 (1980) 157-173 BEGIN_PROVIDER [double precision, switch_mo_coef, (ao_num,mo_num)]
do a = 1, n_virt_orb implicit none
aorb = list_virt(a) integer :: i,j,iorb,jorb
do t = 1, n_act_orb switch_mo_coef = NatOrbsFCI
torb = list_act(t) do i = 1, n_orb_swap
lowest_super_ci_coef_mo(torb,aorb) *= occ_act(t)**(-0.5d0) iorb = orb_swap(1,i)
lowest_super_ci_coef_mo(aorb,torb) *= occ_act(t)**(-0.5d0) jorb = orb_swap(2,i)
do j = 1, ao_num
switch_mo_coef(j,jorb) = NatOrbsFCI(j,iorb)
enddo
do j = 1, ao_num
switch_mo_coef(j,iorb) = NatOrbsFCI(j,jorb)
enddo enddo
enddo enddo
END_PROVIDER END_PROVIDER

35
src/mo_basis/utils.irp.f
View File

@ -4,7 +4,7 @@ subroutine save_mos
integer :: i,j integer :: i,j
call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename)) call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
print*,'Saving MOs'
call ezfio_set_mo_basis_mo_num(mo_num) call ezfio_set_mo_basis_mo_num(mo_num)
call ezfio_set_mo_basis_mo_label(mo_label) call ezfio_set_mo_basis_mo_label(mo_label)
call ezfio_set_mo_basis_ao_md5(ao_md5) call ezfio_set_mo_basis_ao_md5(ao_md5)
@ -18,6 +18,31 @@ subroutine save_mos
call ezfio_set_mo_basis_mo_coef(buffer) call ezfio_set_mo_basis_mo_coef(buffer)
call ezfio_set_mo_basis_mo_occ(mo_occ) call ezfio_set_mo_basis_mo_occ(mo_occ)
deallocate (buffer) deallocate (buffer)
print*,'End Saving MOs'
end
subroutine save_mos_no_occ
implicit none
double precision, allocatable :: buffer(:,:)
integer :: i,j
call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
print*,'Saving MOs'
!call ezfio_set_mo_basis_mo_num(mo_num)
!call ezfio_set_mo_basis_mo_label(mo_label)
!call ezfio_set_mo_basis_ao_md5(ao_md5)
allocate ( buffer(ao_num,mo_num) )
buffer = 0.d0
do j = 1, mo_num
do i = 1, ao_num
buffer(i,j) = mo_coef(i,j)
enddo
enddo
call ezfio_set_mo_basis_mo_coef(buffer)
deallocate (buffer)
print*,'End Saving MOs'
end end
@ -217,10 +242,10 @@ subroutine mo_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,label)
end end
subroutine general_mo_coef_new_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,mo_coef_new) subroutine general_mo_coef_new_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,mo_coef_before,eig,mo_coef_new)
implicit none implicit none
integer,intent(in) :: lda,m,n integer,intent(in) :: lda,m,n
double precision, intent(in) :: matrix(lda,n) double precision, intent(in) :: matrix(lda,n),mo_coef_before(ao_num,m)
double precision, intent(out) :: eig(m),mo_coef_new(ao_num,m) double precision, intent(out) :: eig(m),mo_coef_new(ao_num,m)
integer :: i,j integer :: i,j
@ -241,7 +266,7 @@ subroutine general_mo_coef_new_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,ei
A(i,j) = matrix(i,j) A(i,j) = matrix(i,j)
enddo enddo
enddo enddo
mo_coef_tmp = mo_coef mo_coef_tmp = mo_coef_before
call svd(A,lda,U,lda,D,Vt,lda,m,n) call svd(A,lda,U,lda,D,Vt,lda,m,n)
@ -261,7 +286,7 @@ subroutine general_mo_coef_new_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,ei
write (6,'(A)') '======== ================ ================' write (6,'(A)') '======== ================ ================'
write (6,'(A)') '' write (6,'(A)') ''
call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_tmp,size(mo_coef_new,1),U,size(U,1),0.d0,mo_coef_new,size(mo_coef,1)) call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_tmp,size(mo_coef_new,1),U,size(U,1),0.d0,mo_coef_new,size(mo_coef_new,1))
do i=1,m do i=1,m
eig(i) = D(i) eig(i) = D(i)