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Merge branch 'master' into develop

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This commit is contained in:
Anthony Scemama 2016-06-06 10:57:56 +02:00
commit fae75d92cb
6 changed files with 24 additions and 197 deletions
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21
plugins/Full_CI/H_apply.irp.f
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@ -30,8 +30,25 @@ s.unset_openmp()
print s
s = H_apply_zmq("FCI_PT2_dressed")
s.set_perturbation_dressed("epstein_nesbet_2x2")
s = H_apply("select_mono_delta_rho")
s.unset_double_excitations()
s.set_selection_pt2("delta_rho_one_point")
s.unset_openmp()
print s
s = H_apply("pt2_mono_delta_rho")
s.unset_double_excitations()
s.set_perturbation("delta_rho_one_point")
s.unset_openmp()
print s
s = H_apply("select_mono_di_delta_rho")
s.set_selection_pt2("delta_rho_one_point")
s.unset_openmp()
print s
s = H_apply("pt2_mono_di_delta_rho")
s.set_perturbation("delta_rho_one_point")
s.unset_openmp()
print s

127
plugins/Full_CI/full_ci_dressed.irp.f
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@ -1,127 +0,0 @@
program full_ci
implicit none
integer :: i,k
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
double precision, allocatable :: pt2_generators(:,:), norm_pert_generators(:,:), H_pert_diag_generators(:,:)
integer :: N_st, degree
N_st = N_states
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
character*(64) :: perturbation
pt2 = 1.d0
diag_algorithm = "Lapack"
if (N_det > N_det_max) then
call diagonalize_CI
call save_wavefunction
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = N_det_max
soft_touch N_det psi_det psi_coef
call diagonalize_CI
call save_wavefunction
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2
print *, 'E = ', CI_energy
print *, 'E+PT2 = ', CI_energy+pt2
print *, '-----'
endif
double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
double precision :: E_CI_before(N_states)
if(read_wf)then
call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
selection_criterion = dabs(psi_coef(N_det,1) * (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
soft_touch selection_criterion
endif
integer :: n_det_before
print*,'Beginning the selection ...'
E_CI_before = CI_energy
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
n_det_before = N_det
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
if (N_det > N_det_max) then
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = N_det_max
soft_touch N_det psi_det psi_coef
endif
call diagonalize_CI
call save_wavefunction
if(n_det_before == N_det)then
selection_criterion = selection_criterion * 0.5d0
endif
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
do k = 1, N_states
print*,'State ',k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', CI_energy(k)
print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
enddo
print *, '-----'
E_CI_before = CI_energy
if(N_states.gt.1)then
print*,'Variational Energy difference'
do i = 2, N_states
print*,'Delta E = ',CI_energy(i) - CI_energy(1)
enddo
endif
if(N_states.gt.1)then
print*,'Variational + perturbative Energy difference'
do i = 2, N_states
print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
enddo
endif
E_CI_before = CI_energy
call ezfio_set_full_ci_energy(CI_energy)
enddo
N_det = min(N_det_max,N_det)
touch N_det psi_det psi_coef
call diagonalize_CI
if(do_pt2_end)then
threshold_selectors = 1.d0
threshold_generators = 0.999d0
TOUCH threshold_selectors threshold_generators
allocate (pt2_generators(N_st,N_det_generators), norm_pert_generators(N_st,N_det_generators),H_pert_diag_generators(N_st,N_det_generators))
call H_apply_FCI_PT2_dressed(pt2_generators, norm_pert_generators, H_pert_diag_generators, N_st)
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
SOFT_TOUCH psi_det psi_coef
double precision, allocatable :: energy(:), dressing(:)
allocate(energy(N_states), dressing(N_det))
do k=1,N_det_generators
dressing(k) = pt2_generators(1,k)
enddo
do k=N_det_generators+1,N_det
dressing(k) = 0.d0
enddo
print *, 'Final step'
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', sum(dressing)
print *, 'E = ', CI_energy
print *, 'E+PT2= ', CI_energy + sum(dressing)
call davidson_diag_dressed(dressing,psi_det,psi_coef,energy, &
size(psi_det,1),N_det,N_states_diag,N_int,output_determinants)
print *, 'E dressed = ', energy
print *, '----------- '
call ezfio_set_full_ci_energy_pt2(energy)
deallocate(pt2_generators,norm_pert_generators)
endif
call save_wavefunction
deallocate(pt2,norm_pert)
end

2
plugins/Generators_full/generators.irp.f
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@ -30,7 +30,7 @@ END_PROVIDER
! Hartree-Fock determinant
END_DOC
integer :: i, k
do i=1,N_det_generators
do i=1,N_det
do k=1,N_int
psi_det_generators(k,1,i) = psi_det_sorted(k,1,i)
psi_det_generators(k,2,i) = psi_det_sorted(k,2,i)

18
scripts/generate_h_apply.py
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@ -393,10 +393,13 @@ class H_apply_zmq(H_apply):
double precision, intent(inout):: pt2(N_st)
double precision, intent(inout):: norm_pert(N_st)
double precision, intent(inout):: H_pert_diag(N_st)
double precision :: delta_pt2(N_st), norm_psi(N_st), pt2_old(N_st)
PROVIDE N_det_generators
do k=1,N_st
pt2(k) = 0.d0
norm_pert(k) = 0.d0
H_pert_diag(k) = 0.d0
norm_psi(k) = 0.d0
enddo
"""
self.data["copy_buffer"] = """
@ -409,21 +412,6 @@ class H_apply_zmq(H_apply):
enddo
"""
def set_perturbation_dressed(self,pert):
H_apply.set_perturbation(self,pert)
self.data["printout_now"] = ""
self.data["printout_always"] = ""
self.data["decls_main"] = """ integer, intent(in) :: N_st
double precision, intent(inout):: pt2(N_st*N_det_generators)
double precision, intent(inout):: norm_pert(N_st*N_det_generators)
double precision, intent(inout):: H_pert_diag(N_st*N_det_generators)
"""
self.data["copy_buffer"] = """
pt2 = reshape(pt2_generators, (/ N_states * N_det_generators /))
norm_pert = reshape(norm_pert_generators, (/ N_states * N_det_generators /))
H_pert_diag = reshape(H_pert_diag_generators, (/ N_states * N_det_generators /))
"""
def set_selection_pt2(self,pert):
H_apply.set_selection_pt2(self,pert)
self.data["skip"] = """

51
src/Determinants/davidson.irp.f
View File

@ -65,57 +65,6 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
deallocate (H_jj)
end
subroutine davidson_diag_dressed(dressing,dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
use bitmasks
implicit none
BEGIN_DOC
! Davidson diagonalization with diagonal dressing.
!
! dets_in : bitmasks corresponding to determinants
!
! u_in : guess coefficients on the various states. Overwritten
! on exit
!
! dim_in : leftmost dimension of u_in
!
! sze : Number of determinants
!
! N_st : Number of eigenstates
!
! iunit : Unit number for the I/O
!
! Initial guess vectors are not necessarily orthonormal
END_DOC
integer, intent(in) :: dim_in, sze, N_st, Nint, iunit
double precision, intent(in) :: dressing(dim_in)
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
double precision, intent(inout) :: u_in(dim_in,N_st)
double precision, intent(out) :: energies(N_st)
double precision, allocatable :: H_jj(:)
double precision :: diag_h_mat_elem
integer :: i
ASSERT (N_st > 0)
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
PROVIDE mo_bielec_integrals_in_map
allocate(H_jj(sze))
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(sze,H_jj,dets_in,dressing,Nint) &
!$OMP PRIVATE(i)
!$OMP DO SCHEDULE(guided)
do i=1,sze
H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint) + dressing(i)
enddo
!$OMP END DO
!$OMP END PARALLEL
call davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit)
deallocate (H_jj)
end
logical function det_inf(key1, key2, Nint)
use bitmasks

2
src/Determinants/slater_rules.irp.f
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@ -1628,7 +1628,7 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i)&
!$OMP SHARED(n,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version)
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version)
allocate(vt(n))
Vt = 0.d0