mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 05:43:47 +01:00
Davidson N_states_diag incrementing
This commit is contained in:
parent
3a53ba3ea1
commit
7be923f801
9
configure
vendored
9
configure
vendored
@ -487,9 +487,12 @@ def create_ninja_and_rc(l_installed):
|
||||
'export IRPF90={0}'.format(path_irpf90.replace(QP_ROOT,"${QP_ROOT}")),
|
||||
'export NINJA={0}'.format(path_ninja.replace(QP_ROOT,"${QP_ROOT}")),
|
||||
'function qp_prepend_export () {',
|
||||
' #Prepend path $2:${!1}. Add the semicolon only if ${!1} is defined',
|
||||
' eval "value_1=\"\${$1}\""',
|
||||
' echo ${value_1:+${2}:${value_1}}',
|
||||
'eval "value_1="\${$1}""',
|
||||
'if [[ -z $value_1 ]] ; then',
|
||||
' echo "${1}=${2}:"',
|
||||
'else',
|
||||
' echo "${1}=${2}:${value_1}"',
|
||||
'fi',
|
||||
'}',
|
||||
'export PYTHONPATH=$(qp_prepend_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PYTHON}")',
|
||||
'export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml)',
|
||||
|
@ -28,7 +28,8 @@ except:
|
||||
sys.exit(1)
|
||||
else:
|
||||
sys.path = [ QP_ROOT + "/install/EZFIO/Python",
|
||||
QP_ROOT + "/resultsFile",
|
||||
QP_ROOT + "/install/resultsFile",
|
||||
QP_ROOT + "/install",
|
||||
QP_ROOT + "/scripts"] + sys.path
|
||||
|
||||
# ~#~#~#~#~#~ #
|
||||
|
@ -12,21 +12,15 @@ if filename == '-q': filename = sys.argv[2]
|
||||
|
||||
ezfio.set_filename(filename)
|
||||
|
||||
if ezfio.pseudo_do_pseudo:
|
||||
if '-q' in sys.argv:
|
||||
print 0
|
||||
sys.exit(0)
|
||||
print "I will not set frozen core with pseudopotentials."
|
||||
sys.exit(0)
|
||||
|
||||
nb = 0
|
||||
for charge in ezfio.nuclei_nucl_charge:
|
||||
if charge < 5:
|
||||
pass
|
||||
elif charge < 13:
|
||||
nb += 1
|
||||
else:
|
||||
nb += 5
|
||||
if not ezfio.pseudo_do_pseudo:
|
||||
for charge in ezfio.nuclei_nucl_charge:
|
||||
if charge < 5:
|
||||
pass
|
||||
elif charge < 13:
|
||||
nb += 1
|
||||
else:
|
||||
nb += 5
|
||||
|
||||
mo_tot_num = ezfio.mo_basis_mo_tot_num
|
||||
|
||||
|
@ -65,12 +65,27 @@ subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_d
|
||||
enddo
|
||||
endif
|
||||
|
||||
call davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_out,energies,dim_in,sze,N_st,N_st_diag,Nint,dressing_state)
|
||||
integer :: N_st_diag_local
|
||||
double precision, allocatable :: energies_local(:), s2_out_local(:), u_in_local(:,:)
|
||||
logical :: converged
|
||||
converged = .False.
|
||||
call davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_out,energies,dim_in,sze,N_st,N_st_diag,Nint,dressing_state,converged)
|
||||
N_st_diag_local = N_st_diag
|
||||
do while (.not.converged)
|
||||
N_st_diag_local += N_states
|
||||
allocate (energies_local(N_st_diag_local), s2_out_local(N_st_diag_local), u_in_local(sze,N_st_diag_local))
|
||||
u_in_local(1:sze,1:N_st_diag) = u_in(1:sze,1:N_st_diag)
|
||||
call davidson_diag_hjj_sjj(dets_in,u_in_local,H_jj,s2_out_local,energies_local,dim_in,sze,N_st,N_st_diag_local,Nint,dressing_state,converged)
|
||||
energies(1:N_st_diag) = energies_local(1:N_st_diag)
|
||||
s2_out(1:N_st_diag) = s2_out_local(1:N_st_diag)
|
||||
u_in(1:sze,1:N_st_diag) = u_in_local(1:sze,1:N_st_diag)
|
||||
deallocate (energies_local, s2_out_local, u_in_local)
|
||||
enddo
|
||||
deallocate (H_jj)
|
||||
end
|
||||
|
||||
|
||||
subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_st,N_st_diag,Nint,dressing_state)
|
||||
subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_st,N_st_diag,Nint,dressing_state,converged)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -105,13 +120,13 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
||||
|
||||
integer :: iter
|
||||
integer :: i,j,k,l,m
|
||||
logical :: converged
|
||||
logical, intent(inout) :: converged
|
||||
|
||||
double precision, external :: u_dot_v, u_dot_u
|
||||
|
||||
integer :: k_pairs, kl
|
||||
|
||||
integer :: iter2
|
||||
integer :: iter2, itertot
|
||||
double precision, allocatable :: W(:,:), U(:,:), S(:,:), overlap(:,:)
|
||||
double precision, allocatable :: y(:,:), h(:,:), lambda(:), s2(:)
|
||||
double precision, allocatable :: c(:), s_(:,:), s_tmp(:,:)
|
||||
@ -133,6 +148,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
||||
endif
|
||||
|
||||
itermax = max(3,min(davidson_sze_max, sze/N_st_diag))
|
||||
itertot = 0
|
||||
|
||||
PROVIDE nuclear_repulsion expected_s2 psi_bilinear_matrix_order psi_bilinear_matrix_order_reverse
|
||||
|
||||
@ -220,7 +236,11 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
||||
|
||||
|
||||
do while (.not.converged)
|
||||
|
||||
itertot = itertot+1
|
||||
if (itertot == 5) then
|
||||
exit
|
||||
endif
|
||||
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
U(i,k) = u_in(i,k)
|
||||
|
@ -2,9 +2,7 @@
|
||||
&BEGIN_PROVIDER [ integer, ao_cart_to_sphe_num ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! matrix of the coefficients of the mos generated by the
|
||||
! orthonormalization by the S^{-1/2} canonical transformation of the aos
|
||||
! ao_cart_to_sphe_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
|
||||
! ao_cart_to_sphe coefficients of the current basis set
|
||||
END_DOC
|
||||
integer :: i
|
||||
integer, external :: ao_power_index
|
||||
@ -117,7 +115,6 @@ END_PROVIDER
|
||||
ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1), &
|
||||
ao_ortho_canonical_num)
|
||||
|
||||
|
||||
else
|
||||
|
||||
double precision, allocatable :: S(:,:)
|
||||
@ -137,6 +134,13 @@ END_PROVIDER
|
||||
S, size(S,1), &
|
||||
0.d0, ao_ortho_canonical_coef, size(ao_ortho_canonical_coef,1))
|
||||
|
||||
!integer :: j
|
||||
!do i=1,ao_num
|
||||
! do j=1,ao_num
|
||||
! print *, i,j, ao_ortho_canonical_coef(i,j)
|
||||
! enddo
|
||||
!enddo
|
||||
!stop
|
||||
deallocate(S)
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
@ -112,6 +112,7 @@ subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label)
|
||||
double precision, intent(in) :: matrix(lda,n)
|
||||
|
||||
integer :: i,j
|
||||
double precision :: accu
|
||||
double precision, allocatable :: mo_coef_new(:,:), U(:,:),D(:), A(:,:), Vt(:,:), work(:)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, U, Vt, A
|
||||
|
||||
@ -137,12 +138,16 @@ subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label)
|
||||
write (6,'(A)') 'Eigenvalues'
|
||||
write (6,'(A)') '-----------'
|
||||
write (6,'(A)') ''
|
||||
write (6,'(A)') '======== ================'
|
||||
write (6,'(A)') '======== ================ ================'
|
||||
write (6,'(A)') ' MO Eigenvalue Cumulative '
|
||||
write (6,'(A)') '======== ================ ================'
|
||||
|
||||
accu = 0.d0
|
||||
do i=1,m
|
||||
write (6,'(I8,1X,F16.10)') i,D(i)
|
||||
accu = accu + D(i)
|
||||
write (6,'(I8,1X,F16.10,1X,F16.10)') i,D(i), accu
|
||||
enddo
|
||||
write (6,'(A)') '======== ================'
|
||||
write (6,'(A)') '======== ================ ================'
|
||||
write (6,'(A)') ''
|
||||
|
||||
call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),U,size(U,1),0.d0,mo_coef,size(mo_coef,1))
|
||||
|
Loading…
Reference in New Issue
Block a user