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Localized MOs

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This commit is contained in:
Anthony Scemama 2017-03-20 12:11:54 +01:00
parent 8703a06c4f
commit 767906a051
5 changed files with 152 additions and 39 deletions
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75
plugins/Hartree_Fock/localize_mos.irp.f Normal file
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@ -0,0 +1,75 @@
program localize_mos
implicit none
integer :: rank, i,j,k
double precision, allocatable :: W(:,:)
double precision :: f, f_incr
allocate (W(ao_num,ao_num))
W = 0.d0
do k=1,elec_beta_num
do j=1,ao_num
do i=1,ao_num
W(i,j) = W(i,j) + mo_coef(i,k) * mo_coef(j,k)
enddo
enddo
enddo
! call svd_mo(ao_num,elec_beta_num,W, size(W,1), &
! mo_coef(1,1),size(mo_coef,1))
call cholesky_mo(ao_num,elec_beta_num,W, size(W,1), &
mo_coef(1,1),size(mo_coef,1),1.d-6,rank)
print *, rank
if (elec_alpha_num>elec_alpha_num) then
W = 0.d0
do k=elec_beta_num+1,elec_alpha_num
do j=1,ao_num
do i=1,ao_num
W(i,j) = W(i,j) + mo_coef(i,k) * mo_coef(j,k)
enddo
enddo
enddo
! call svd_mo(ao_num,elec_alpha_num-elec_beta_num,W, size(W,1), &
! mo_coef(1,1),size(mo_coef,1))
call cholesky_mo(ao_num,elec_alpha_num-elec_beta_num,W, size(W,1), &
mo_coef(1,elec_beta_num+1),size(mo_coef,1),1.d-6,rank)
print *, rank
endif
W = 0.d0
do k=elec_alpha_num+1,mo_tot_num
do j=1,ao_num
do i=1,ao_num
W(i,j) = W(i,j) + mo_coef(i,k) * mo_coef(j,k)
enddo
enddo
enddo
! call svd_mo(ao_num,mo_tot_num-elec_alpha_num,W, size(W,1), &
! mo_coef(1,1),size(mo_coef,1))
call cholesky_mo(ao_num,mo_tot_num-elec_alpha_num,W, size(W,1), &
mo_coef(1,elec_alpha_num+1),size(mo_coef,1),1.d-6,rank)
print *, rank
mo_label = "Localized"
TOUCH mo_coef
W(1:ao_num,1:mo_tot_num) = mo_coef(1:ao_num,1:mo_tot_num)
integer :: iorder(mo_tot_num)
double precision :: s(mo_tot_num), swap(ao_num)
do k=1,mo_tot_num
iorder(k) = k
s(k) = Fock_matrix_diag_mo(k)
enddo
call dsort(s(1),iorder(1),elec_beta_num)
call dsort(s(elec_beta_num+1),iorder(elec_beta_num+1),elec_alpha_num-elec_beta_num)
call dsort(s(elec_alpha_num+1),iorder(elec_alpha_num+1),mo_tot_num-elec_alpha_num)
do k=1,mo_tot_num
mo_coef(1:ao_num,k) = W(1:ao_num,iorder(k))
print *, k, s(k)
enddo
call save_mos
end

8
src/MO_Basis/EZFIO.cfg
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@ -20,7 +20,13 @@ doc: MO occupation numbers
interface: ezfio
size: (mo_basis.mo_tot_num)
[mo_class]
type: character*(32)
doc: c: core, i: inactive, a: active, v: virtual, d: deleted
interface: ezfio, provider
size: (mo_basis.mo_tot_num)
[ao_md5]
type: character*(32)
doc: Ao_md5
interface: ezfio
interface: ezfio

80
src/MO_Basis/cholesky_mo.irp.f
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@ -1,8 +1,20 @@
subroutine cholesky_mo(n,m,P,LDP,C,LDC,tol_in,rank)
implicit none
BEGIN_DOC
! Cholesky decomposition of AO Density matrix to
! generate MOs
! Cholesky decomposition of AO Density matrix
!
! n : Number of AOs
! m : Number of MOs
!
! P(LDP,n) : Density matrix in AO basis
!
! C(LDC,m) : MOs
!
! tol_in : tolerance
!
! rank : Nomber of local MOs (output)
!
END_DOC
integer, intent(in) :: n,m, LDC, LDP
double precision, intent(in) :: P(LDP,n)
@ -15,9 +27,6 @@ subroutine cholesky_mo(n,m,P,LDP,C,LDC,tol_in,rank)
integer :: ipiv(n)
double precision:: tol
double precision, allocatable :: W(:,:), work(:)
!DEC$ ATTRIBUTES ALIGN: 32 :: W
!DEC$ ATTRIBUTES ALIGN: 32 :: work
!DEC$ ATTRIBUTES ALIGN: 32 :: ipiv
allocate(W(LDC,n),work(2*n))
tol=tol_in
@ -41,40 +50,37 @@ subroutine cholesky_mo(n,m,P,LDP,C,LDC,tol_in,rank)
deallocate(W,work)
end
BEGIN_PROVIDER [ double precision, mo_density_matrix, (mo_tot_num_align, mo_tot_num) ]
subroutine svd_mo(n,m,P,LDP,C,LDC)
implicit none
BEGIN_DOC
! Density matrix in MO basis
END_DOC
integer :: i,j,k
mo_density_matrix = 0.d0
do k=1,mo_tot_num
if (mo_occ(k) == 0.d0) then
cycle
endif
do j=1,ao_num
do i=1,ao_num
mo_density_matrix(i,j) = mo_density_matrix(i,j) + &
mo_occ(k) * mo_coef(i,k) * mo_coef(j,k)
enddo
enddo
enddo
END_PROVIDER
! Singular value decomposition of the AO Density matrix
!
! n : Number of AOs
BEGIN_PROVIDER [ double precision, mo_density_matrix_virtual, (mo_tot_num_align, mo_tot_num) ]
implicit none
BEGIN_DOC
! Density matrix in MO basis (virtual MOs)
! m : Number of MOs
!
! P(LDP,n) : Density matrix in AO basis
!
! C(LDC,m) : MOs
!
! tol_in : tolerance
!
! rank : Nomber of local MOs (output)
!
END_DOC
integer :: i,j,k
mo_density_matrix_virtual = 0.d0
do k=1,mo_tot_num
do j=1,ao_num
do i=1,ao_num
mo_density_matrix_virtual(i,j) = mo_density_matrix_virtual(i,j) + &
(2.d0-mo_occ(k)) * mo_coef(i,k) * mo_coef(j,k)
enddo
enddo
enddo
END_PROVIDER
integer, intent(in) :: n,m, LDC, LDP
double precision, intent(in) :: P(LDP,n)
double precision, intent(out) :: C(LDC,m)
integer :: info
integer :: i,k
integer :: ipiv(n)
double precision:: tol
double precision, allocatable :: W(:,:), work(:)
allocate(W(LDC,n),work(2*n))
call svd(P,LDP,C,LDC,W,size(W,1),m,n)
deallocate(W,work)
end

1
src/MO_Basis/mos.irp.f
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@ -258,3 +258,4 @@ subroutine mix_mo_jk(j,k)
enddo
end

27
src/Nuclei/nuclei.irp.f
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@ -169,7 +169,7 @@ END_PROVIDER
'Nuclear repulsion energy')
END_PROVIDER
BEGIN_PROVIDER [ character*(128), element_name, (54)]
BEGIN_PROVIDER [ character*(128), element_name, (78)]
BEGIN_DOC
! Array of the name of element, sorted by nuclear charge (integer)
END_DOC
@ -227,4 +227,29 @@ BEGIN_PROVIDER [ character*(128), element_name, (54)]
element_name(52) = 'Te'
element_name(53) = 'I'
element_name(54) = 'Xe'
element_name(55) = 'Cs'
element_name(56) = 'Ba'
element_name(57) = 'La'
element_name(58) = 'Ce'
element_name(59) = 'Pr'
element_name(60) = 'Nd'
element_name(61) = 'Pm'
element_name(62) = 'Sm'
element_name(63) = 'Eu'
element_name(64) = 'Gd'
element_name(65) = 'Tb'
element_name(66) = 'Dy'
element_name(67) = 'Ho'
element_name(68) = 'Er'
element_name(69) = 'Tm'
element_name(70) = 'Yb'
element_name(71) = 'Lu'
element_name(72) = 'Hf'
element_name(73) = 'Ta'
element_name(74) = 'W'
element_name(75) = 'Re'
element_name(76) = 'Os'
element_name(77) = 'Ir'
element_name(78) = 'Pt'
END_PROVIDER