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Added Phi_S and Natural transition MOs with thibaudetienne

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This commit is contained in:
Anthony Scemama 2017-09-14 19:33:29 +02:00
commit 52e458602d
7 changed files with 325 additions and 14 deletions
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64
plugins/analyze_wf/attachment.irp.f Normal file
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@ -0,0 +1,64 @@
BEGIN_PROVIDER [ double precision, one_body_dm_mo_detachment, (mo_tot_num,mo_tot_num,2:N_states) ]
&BEGIN_PROVIDER [ double precision, one_body_dm_mo_attachment, (mo_tot_num,mo_tot_num,2:N_states) ]
implicit none
BEGIN_DOC
! Detachment and attachment density matrices in MO basis
END_DOC
integer :: i,j, k, istate
double precision :: km(mo_tot_num), kp(mo_tot_num)
one_body_dm_mo_detachment = 0.d0
one_body_dm_mo_attachment = 0.d0
do istate=2,N_states
km(:) = 0.d0
kp(:) = 0.d0
do i=1,mo_tot_num
if (one_body_dm_mo_diff_eigvalues(i,istate) < 0) then
km(i) = -one_body_dm_mo_diff_eigvalues(i,istate)
else
kp(i) = one_body_dm_mo_diff_eigvalues(i,istate)
endif
enddo
! Attachment
do k=1,mo_tot_num
do j=1,mo_tot_num
do i=1,mo_tot_num
one_body_dm_mo_detachment(i,j,istate) = one_body_dm_mo_detachment(i,j,istate) + &
one_body_dm_mo_diff_eigvectors(i,k,istate)*km(k)* &
one_body_dm_mo_diff_eigvectors(j,k,istate)
one_body_dm_mo_attachment(i,j,istate) = one_body_dm_mo_attachment(i,j,istate) + &
one_body_dm_mo_diff_eigvectors(i,k,istate)*kp(k)* &
one_body_dm_mo_diff_eigvectors(j,k,istate)
enddo
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_body_dm_ao_detachment, (ao_num,ao_num,2:N_states) ]
&BEGIN_PROVIDER [ double precision, one_body_dm_ao_attachment, (ao_num,ao_num,2:N_states) ]
implicit none
BEGIN_DOC
! Detachment and attachment density matrices in AO basis
END_DOC
integer :: istate
do istate=2,N_states
call mo_to_ao_no_overlap( &
one_body_dm_mo_attachment(1,1,istate), &
size(one_body_dm_mo_attachment,1), &
one_body_dm_ao_attachment(1,1,istate), &
size(one_body_dm_ao_attachment,1) )
call mo_to_ao_no_overlap( &
one_body_dm_mo_detachment(1,1,istate), &
size(one_body_dm_mo_detachment,1), &
one_body_dm_ao_detachment(1,1,istate), &
size(one_body_dm_ao_detachment,1) )
enddo
END_PROVIDER

19
plugins/analyze_wf/dump_nto.irp.f Normal file
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@ -0,0 +1,19 @@
program dump_nto
implicit none
integer :: i,j, istate
print *, 'Phi_S'
do i=2,N_states
print *, i, Phi_S(i)
enddo
do istate=2,N_states
do j=1,mo_tot_num
print *, 'MO: ', j, 'State:', istate, 'Eig:', one_body_dm_mo_diff_eigvalues(j,istate)
do i=1,ao_num
print *, i, transition_natorb(i,j,istate)
enddo
enddo
enddo
end

38
plugins/analyze_wf/dump_one_body_mos.irp.f Normal file
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@ -0,0 +1,38 @@
program dump_one_body_mos
implicit none
BEGIN_DOC
! Output density matrices of all the states
END_DOC
read_wf = .True.
TOUCH read_wf
call run()
end
subroutine run
implicit none
integer :: istate
integer, parameter :: iunit = 66
character*(64) :: filename, fmt
integer :: i,j,k
write(fmt,'(''('',I4.4,''(X,E20.14))'')') mo_tot_num
do istate=1,N_states
write(filename,'(''state.'',I2.2)') istate
open(unit=iunit, form='formatted', file=filename)
write(iunit,*) mo_tot_num
do j=1,mo_tot_num
write(iunit,fmt) one_body_dm_mo_alpha(1:mo_tot_num,j,istate) + one_body_dm_mo_beta(1:mo_tot_num,j,istate)
enddo
enddo
call run2()
end
subroutine run2
integer :: i,j, istate
print *, 'Phi_S'
do i=2,N_states
print *, i, Phi_S(i)
enddo
end

128
plugins/analyze_wf/phi_s.irp.f Normal file
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@ -0,0 +1,128 @@
BEGIN_PROVIDER [ double precision, one_body_dm_mo_diff_eigvalues, (mo_tot_num, 2:N_states) ]
&BEGIN_PROVIDER [ double precision, one_body_dm_mo_diff_eigvectors, (mo_tot_num, mo_tot_num, 2:N_states) ]
implicit none
BEGIN_DOC
! Eigenvalues and eigenvectors of one_body_dm_mo_diff
END_DOC
integer :: i,j,istate
integer :: liwork, lwork, n, info
integer, allocatable :: iwork(:)
double precision, allocatable :: work(:)
one_body_dm_mo_diff_eigvectors(1:mo_tot_num, 1:mo_tot_num, 2:N_states) =&
one_body_dm_mo_diff(1:mo_tot_num, 1:mo_tot_num, 2:N_states)
n = mo_tot_num
lwork = 1+6*n + 2*n*n
liwork = 3 + 5*n
allocate(work(lwork), iwork(liwork))
lwork=-1
liwork=-1
istate=2
call dsyevd( 'V', 'U', mo_tot_num, &
one_body_dm_mo_diff_eigvectors(1,1,istate), &
size(one_body_dm_mo_diff_eigvectors,1), &
one_body_dm_mo_diff_eigvalues(1,istate), &
work, lwork, iwork, liwork, info)
if (info /= 0) then
print *, irp_here//' DSYEVD failed : ', info
stop 1
endif
lwork = int(work(1))
liwork = iwork(1)
deallocate(iwork,work)
allocate(work(lwork), iwork(liwork))
do istate=2,N_states
call dsyevd( 'V', 'U', mo_tot_num, &
one_body_dm_mo_diff_eigvectors(1,1,istate), &
size(one_body_dm_mo_diff_eigvectors,1), &
one_body_dm_mo_diff_eigvalues(1,istate), &
work, lwork, iwork, liwork, info)
if (info /= 0) then
print *, irp_here//' DSYEVD failed : ', info
stop 1
endif
enddo
deallocate(iwork,work)
END_PROVIDER
BEGIN_PROVIDER [ double precision, transition_natorb, (ao_num,mo_tot_num,2:N_states) ]
implicit none
BEGIN_DOC
! Natural transition molecular orbitals
END_DOC
integer :: istate
do istate=2,N_states
call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, &
mo_coef, size(mo_coef,1), &
one_body_dm_mo_diff_eigvectors(1,1,istate), &
size(one_body_dm_mo_diff_eigvectors,1), 0.d0, &
transition_natorb(1,1,istate), size(transition_natorb,1))
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, phi_s, (2:N_states) ]
implicit none
BEGIN_DOC
!
END_DOC
integer :: i,istate
double precision, allocatable :: T(:,:), A(:,:), D(:,:)
double precision :: trace, norm
allocate(T(ao_num,ao_num), A(ao_num,ao_num), D(ao_num,ao_num))
do istate=2,N_states
call dgemm('N','N',ao_num,ao_num,ao_num,1.d0, &
S_half, size(S_half,1), &
one_body_dm_ao_attachment(1,1,istate), size(one_body_dm_ao_attachment,1), 0.d0,&
T, size(T,1))
call dgemm('N','N',ao_num,ao_num,ao_num,1.d0, &
T, size(T,1), &
S_half, size(S_half,1), 0.d0, &
A, size(A,1))
!
call dgemm('N','N',ao_num,ao_num,ao_num,1.d0, &
S_half, size(S_half,1), &
one_body_dm_ao_detachment(1,1,istate), size(one_body_dm_ao_detachment,1), 0.d0,&
T, size(T,1))
call dgemm('N','N',ao_num,ao_num,ao_num,1.d0, &
T, size(T,1), &
S_half, size(S_half,1), 0.d0, &
D, size(D,1))
trace = 0.d0
do i=1,ao_num
trace = trace + A(i,i)
enddo
norm = 0.d0
do i=1,ao_num
norm = norm + D(i,i)
enddo
norm = 0.5d0*(norm + trace)
trace = 0.d0
do i=1,mo_tot_num
trace = trace + dsqrt(A(i,i)*D(i,i))
enddo
phi_s(istate) = trace/norm
enddo
END_PROVIDER

38
src/AO_Basis/ao_overlap.irp.f
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@ -144,7 +144,7 @@ BEGIN_PROVIDER [ double precision, S_half_inv, (AO_num,AO_num) ]
END_DOC
implicit none
integer :: num_linear_dependencies
integer :: LDA, LDC
double precision, allocatable :: U(:,:),Vt(:,:), D(:)
@ -194,3 +194,39 @@ BEGIN_PROVIDER [ double precision, S_half_inv, (AO_num,AO_num) ]
END_PROVIDER
BEGIN_PROVIDER [ double precision, S_half, (ao_num,ao_num) ]
implicit none
BEGIN_DOC
! S^{1/2}
END_DOC
integer :: i,j,k
double precision, allocatable :: U(:,:)
double precision, allocatable :: Vt(:,:)
double precision, allocatable :: D(:)
allocate(U(ao_num,ao_num),Vt(ao_num,ao_num),D(ao_num))
call svd(ao_overlap,size(ao_overlap,1),U,size(U,1),D,Vt,size(Vt,1),ao_num,ao_num)
do i=1,ao_num
D(i) = dsqrt(D(i))
do j=1,ao_num
S_half(j,i) = 0.d0
enddo
enddo
do k=1,ao_num
do j=1,ao_num
do i=1,ao_num
S_half(i,j) = S_half(i,j) + U(i,k)*D(k)*Vt(k,j)
enddo
enddo
enddo
deallocate(U,Vt,D)
END_PROVIDER

26
src/Determinants/density_matrix.irp.f
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@ -15,6 +15,32 @@
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_body_dm_mo_diff, (mo_tot_num,mo_tot_num,2:N_states) ]
implicit none
BEGIN_DOC
! Difference of the one-body density matrix with respect to the ground state
END_DOC
integer :: i,j, istate
do istate=2,N_states
do j=1,mo_tot_num
do i=1,mo_tot_num
one_body_dm_mo_diff(i,j,istate) = &
one_body_dm_mo_alpha(i,j,istate) - one_body_dm_mo_alpha(i,j,1) + &
one_body_dm_mo_beta (i,j,istate) - one_body_dm_mo_beta (i,j,1)
enddo
enddo
double precision :: trace
trace = 0.d0
do i=1,mo_tot_num
trace += one_body_dm_mo_diff(i,i,istate)
enddo
print *, irp_here, trace
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_body_dm_mo_spin_index, (mo_tot_num_align,mo_tot_num,N_states,2) ]
implicit none
integer :: i,j,ispin,istate

26
src/Utils/LinearAlgebra.irp.f
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@ -69,7 +69,7 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
double precision, allocatable :: U(:,:)
double precision, allocatable :: Vt(:,:)
double precision, allocatable :: D(:)
double precision, allocatable :: S_half(:,:)
double precision, allocatable :: S(:,:)
!DEC$ ATTRIBUTES ALIGN : 64 :: U, Vt, D
integer :: info, i, j
@ -77,7 +77,7 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
return
endif
allocate (U(ldc,n), Vt(lda,n), D(n), S_half(lda,n))
allocate (U(ldc,n), Vt(lda,n), D(n), S(lda,n))
call svd(overlap,lda,U,ldc,D,Vt,lda,n,n)
@ -103,13 +103,13 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(S_half,U,D,Vt,n,C,m) &
!$OMP SHARED(S,U,D,Vt,n,C,m) &
!$OMP PRIVATE(i,j)
!$OMP DO
do j=1,n
do i=1,n
S_half(i,j) = U(i,j)*D(j)
S(i,j) = U(i,j)*D(j)
enddo
do i=1,n
U(i,j) = C(i,j)
@ -119,8 +119,8 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
!$OMP END PARALLEL
call dgemm('N','N',n,m,n,1.d0,U,size(U,1),S_half,size(S_half,1),0.d0,C,size(C,1))
deallocate (U, Vt, D, S_half)
call dgemm('N','N',n,m,n,1.d0,U,size(U,1),S,size(S,1),0.d0,C,size(C,1))
deallocate (U, Vt, D, S)
end
@ -210,19 +210,19 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
double precision, allocatable :: U(:,:)
double precision, allocatable :: Vt(:,:)
double precision, allocatable :: D(:)
double precision, allocatable :: S_half(:,:)
double precision, allocatable :: S(:,:)
integer :: info, i, j, k
if (n < 2) then
return
endif
allocate(U(ldc,n),Vt(lda,n),S_half(lda,n),D(n))
allocate(U(ldc,n),Vt(lda,n),S(lda,n),D(n))
call svd(overlap,lda,U,ldc,D,Vt,lda,n,n)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(S_half,U,D,Vt,n,C,m) &
!$OMP SHARED(S,U,D,Vt,n,C,m) &
!$OMP PRIVATE(i,j,k)
!$OMP DO
@ -233,7 +233,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
D(i) = 1.d0/dsqrt(D(i))
endif
do j=1,n
S_half(j,i) = 0.d0
S(j,i) = 0.d0
enddo
enddo
!$OMP END DO
@ -243,7 +243,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
!$OMP DO
do j=1,n
do i=1,n
S_half(i,j) = S_half(i,j) + U(i,k)*D(k)*Vt(k,j)
S(i,j) = S(i,j) + U(i,k)*D(k)*Vt(k,j)
enddo
enddo
!$OMP END DO NOWAIT
@ -261,9 +261,9 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
!$OMP END PARALLEL
call dgemm('N','N',m,n,n,1.d0,U,size(U,1),S_half,size(S_half,1),0.d0,C,size(C,1))
call dgemm('N','N',m,n,n,1.d0,U,size(U,1),S,size(S,1),0.d0,C,size(C,1))
deallocate(U,Vt,S_half,D)
deallocate(U,Vt,S,D)
end