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Merge branch 'master' of https://github.com/scemama/quantum_package into alpha_factory

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This commit is contained in:
Yann Garniron 2018-02-19 17:16:31 +01:00
commit 55a3af4190
41 changed files with 500 additions and 842 deletions
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2
configure vendored
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@ -497,7 +497,7 @@ def create_ninja_and_rc(l_installed):
'export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)',
'export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)',
'',
'if [[ $SHELL == "bash" ]] ; then',
'if [[ $SHELL == "/bin/bash" ]] ; then',
' source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh',
'fi',
'',

30
ocaml/Input_determinants_by_hand.ml
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@ -119,21 +119,31 @@ end = struct
;;
let read_state_average_weight () =
let n_states =
read_n_states ()
|> States_number.to_int
in
if not (Ezfio.has_determinants_state_average_weight ()) then
begin
let n_states =
read_n_states ()
|> States_number.to_int
in
begin
let data =
Array.init n_states (fun _ -> 1./.(float_of_int n_states))
|> Array.map ~f:Positive_float.of_float
in
write_state_average_weight data;
end;
Ezfio.get_determinants_state_average_weight ()
|> Ezfio.flattened_ezfio
|> Array.map ~f:Positive_float.of_float
write_state_average_weight data
end;
let result =
Ezfio.get_determinants_state_average_weight ()
|> Ezfio.flattened_ezfio
|> Array.map ~f:Positive_float.of_float
in
if Array.length result = n_states then
result
else
let data =
Array.init n_states (fun _ -> 1./.(float_of_int n_states))
|> Array.map ~f:Positive_float.of_float
in
(write_state_average_weight data; data)
;;
let read_expected_s2 () =

2
plugins/All_singles/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Generators_restart Perturbation Properties Selectors_no_sorted Utils Davidson
Generators_restart Perturbation Properties Selectors_no_sorted Utils DavidsonUndressed

2
plugins/CAS_SD_ZMQ/NEEDED_CHILDREN_MODULES
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@ -1,2 +1,2 @@
Generators_CAS Perturbation Selectors_CASSD ZMQ Davidson
Generators_CAS Perturbation Selectors_CASSD ZMQ DavidsonUndressed

2
plugins/CID/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Selectors_full SingleRefMethod Davidson
Selectors_full SingleRefMethod DavidsonUndressed

2
plugins/CID_selected/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Perturbation CID Davidson
Perturbation CID DavidsonUndressed

2
plugins/CIS/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Selectors_full SingleRefMethod Davidson
Selectors_full SingleRefMethod DavidsonUndressed

2
plugins/CISD/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Selectors_full SingleRefMethod Davidson
Selectors_full SingleRefMethod DavidsonUndressed

2
plugins/Casino/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Determinants Davidson
Determinants DavidsonUndressed

2
plugins/DavidsonDressed/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Davidson_Utils
Davidson

2
plugins/Full_CI/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Perturbation Selectors_full Generators_full Davidson
Perturbation Selectors_full Generators_full DavidsonUndressed

2
plugins/Full_CI_ZMQ/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Perturbation Selectors_full Generators_full ZMQ FourIdx MPI Davidson
Perturbation Selectors_full Generators_full ZMQ FourIdx MPI DavidsonUndressed

2
plugins/MRPT/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
MRPT_Utils Selectors_full Generators_full
MRPT_Utils Selectors_full Generators_full DavidsonUndressed

2
plugins/Properties/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Determinants Davidson
Determinants DavidsonUndressed

2
plugins/QMC/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Determinants Davidson Full_CI_ZMQ
Determinants DavidsonUndressed Full_CI_ZMQ

1
plugins/UndressedMethod/NEEDED_CHILDREN_MODULES
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@ -1 +0,0 @@

607
plugins/mrcepa0/dressing.irp.f
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@ -74,117 +74,117 @@ BEGIN_PROVIDER [ double precision, mrcc_norm_acc, (0:N_det_non_ref, N_states) ]
END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_ij_mrcc_sto,(N_states,N_det_non_ref) ]
&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc_sto, (N_states,N_det_non_ref) ]
use bitmasks
implicit none
integer :: gen, h, p, n, t, i, j, h1, h2, p1, p2, s1, s2, iproc
integer(bit_kind) :: mask(N_int, 2), omask(N_int, 2)
integer(bit_kind),allocatable :: buf(:,:,:)
logical :: ok
logical, external :: detEq
integer, external :: omp_get_thread_num
double precision :: coefs(N_det_non_ref), myCoef
integer :: n_in_teeth
double precision :: contrib(N_states), curn, in_teeth_step, curlim, curnorm
contrib = 0d0
read(*,*) n_in_teeth
!n_in_teeth = 2
in_teeth_step = 1d0 / dfloat(n_in_teeth)
!double precision :: delta_ij_mrcc_tmp,(N_states,N_det_non_ref)
!double precision :: delta_ij_s2_mrcc_tmp(N_states,N_det_non_ref)
coefs = 0d0
coefs(:mrcc_teeth(1,1)-1) = 1d0
do i=1,N_mrcc_teeth
print *, "TEETH SIZE", i, mrcc_teeth(i+1,1)-mrcc_teeth(i,1)
if(mrcc_teeth(i+1,1) - mrcc_teeth(i,1) <= n_in_teeth) then
coefs(mrcc_teeth(i,1):mrcc_teeth(i+1,1)-1) = 1d0
else if(.false.) then
curnorm = 0d0
curn = 0.5d0
curlim = curn / dfloat(n_in_teeth)
do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1
if(mrcc_norm_acc(j,1) >= curlim) then
coefs(j) = 1d0
curnorm += mrcc_norm(j,1)
do while(mrcc_norm_acc(j,1) > curlim)
curn += 1d0
curlim = curn / dfloat(n_in_teeth)
end do
end if
end do
do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1
coefs(j) = coefs(j) / curnorm ! 1d0 / norm computed in teeth
end do
else if(.true.) then
coefs(mrcc_teeth(i,1):mrcc_teeth(i,1)+n_in_teeth-1) = 1d0 / mrcc_norm_acc(mrcc_teeth(i,1)+n_in_teeth-1, 1)
else
curnorm = 0d0
n = mrcc_teeth(i+1,1) - mrcc_teeth(i,1)
do j=1,n_in_teeth
t = int((dfloat(j)-0.5d0) * dfloat(n) / dfloat(n_in_teeth)) + 1 + mrcc_teeth(i,1) - 1
curnorm += mrcc_norm(t,1)
coefs(t) = 1d0
end do
do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1
coefs(j) = coefs(j) / curnorm ! 1d0 / norm computed in teeth
end do
end if
!coefs(mrcc_teeth(i,1)) =
end do
!coefs = coefs * dfloat(N_det_generators)
delta_ij_mrcc_sto = 0d0
delta_ij_s2_mrcc_sto = 0d0
PROVIDE dij
provide hh_shortcut psi_det_size! lambda_mrcc
!$OMP PARALLEL DO default(none) schedule(dynamic) &
!$OMP shared(psi_ref, psi_non_ref, hh_exists, pp_exists, N_int, hh_shortcut) &
!$OMP shared(N_det_generators, coefs,N_det_non_ref, delta_ij_mrcc_sto) &
!$OMP shared(contrib,psi_det_generators, delta_ij_s2_mrcc_sto) &
!$OMP private(i,j,curnorm,myCoef, h, n, mask, omask, buf, ok, iproc)
do gen= 1,N_det_generators
if(coefs(gen) == 0d0) cycle
myCoef = coefs(gen)
allocate(buf(N_int, 2, N_det_non_ref))
iproc = omp_get_thread_num() + 1
if(mod(gen, 1000) == 0) print *, "mrcc_sto ", gen, "/", N_det_generators
do h=1, hh_shortcut(0)
call apply_hole_local(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int)
if(.not. ok) cycle
omask = 0_bit_kind
if(hh_exists(1, h) /= 0) omask = mask
n = 1
do p=hh_shortcut(h), hh_shortcut(h+1)-1
call apply_particle_local(mask, pp_exists(1, p), buf(1,1,n), ok, N_int)
if(ok) n = n + 1
if(n > N_det_non_ref) stop "Buffer too small in MRCC..."
end do
n = n - 1
if(n /= 0) then
call mrcc_part_dress(delta_ij_mrcc_sto, delta_ij_s2_mrcc_sto, &
gen,n,buf,N_int,omask,myCoef,contrib)
endif
end do
deallocate(buf)
end do
!$OMP END PARALLEL DO
curnorm = 0d0
do j=1,N_det_non_ref
curnorm += delta_ij_mrcc_sto(1,j)*delta_ij_mrcc_sto(1,j)
end do
print *, "NORM DELTA ", dsqrt(curnorm)
END_PROVIDER
! BEGIN_PROVIDER [ double precision, delta_ij_mrcc_sto,(N_states,N_det_non_ref) ]
!&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc_sto, (N_states,N_det_non_ref) ]
! use bitmasks
! implicit none
! integer :: gen, h, p, n, t, i, j, h1, h2, p1, p2, s1, s2, iproc
! integer(bit_kind) :: mask(N_int, 2), omask(N_int, 2)
! integer(bit_kind),allocatable :: buf(:,:,:)
! logical :: ok
! logical, external :: detEq
! integer, external :: omp_get_thread_num
! double precision :: coefs(N_det_non_ref), myCoef
! integer :: n_in_teeth
! double precision :: contrib(N_states), curn, in_teeth_step, curlim, curnorm
!
! contrib = 0d0
! read(*,*) n_in_teeth
! !n_in_teeth = 2
! in_teeth_step = 1d0 / dfloat(n_in_teeth)
! !double precision :: delta_ij_mrcc_tmp,(N_states,N_det_non_ref)
! !double precision :: delta_ij_s2_mrcc_tmp(N_states,N_det_non_ref)
!
! coefs = 0d0
! coefs(:mrcc_teeth(1,1)-1) = 1d0
!
! do i=1,N_mrcc_teeth
! print *, "TEETH SIZE", i, mrcc_teeth(i+1,1)-mrcc_teeth(i,1)
! if(mrcc_teeth(i+1,1) - mrcc_teeth(i,1) <= n_in_teeth) then
! coefs(mrcc_teeth(i,1):mrcc_teeth(i+1,1)-1) = 1d0
! else if(.false.) then
! curnorm = 0d0
! curn = 0.5d0
! curlim = curn / dfloat(n_in_teeth)
! do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1
! if(mrcc_norm_acc(j,1) >= curlim) then
! coefs(j) = 1d0
! curnorm += mrcc_norm(j,1)
! do while(mrcc_norm_acc(j,1) > curlim)
! curn += 1d0
! curlim = curn / dfloat(n_in_teeth)
! end do
! end if
! end do
! do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1
! coefs(j) = coefs(j) / curnorm ! 1d0 / norm computed in teeth
! end do
! else if(.true.) then
! coefs(mrcc_teeth(i,1):mrcc_teeth(i,1)+n_in_teeth-1) = 1d0 / mrcc_norm_acc(mrcc_teeth(i,1)+n_in_teeth-1, 1)
! else
! curnorm = 0d0
! n = mrcc_teeth(i+1,1) - mrcc_teeth(i,1)
! do j=1,n_in_teeth
! t = int((dfloat(j)-0.5d0) * dfloat(n) / dfloat(n_in_teeth)) + 1 + mrcc_teeth(i,1) - 1
! curnorm += mrcc_norm(t,1)
! coefs(t) = 1d0
! end do
! do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1
! coefs(j) = coefs(j) / curnorm ! 1d0 / norm computed in teeth
! end do
! end if
! !coefs(mrcc_teeth(i,1)) =
! end do
!
! !coefs = coefs * dfloat(N_det_generators)
!
!
! delta_ij_mrcc_sto = 0d0
! delta_ij_s2_mrcc_sto = 0d0
! PROVIDE dij
! provide hh_shortcut psi_det_size! lambda_mrcc
! !$OMP PARALLEL DO default(none) schedule(dynamic) &
! !$OMP shared(psi_ref, psi_non_ref, hh_exists, pp_exists, N_int, hh_shortcut) &
! !$OMP shared(N_det_generators, coefs,N_det_non_ref, delta_ij_mrcc_sto) &
! !$OMP shared(contrib,psi_det_generators, delta_ij_s2_mrcc_sto) &
! !$OMP private(i,j,curnorm,myCoef, h, n, mask, omask, buf, ok, iproc)
! do gen= 1,N_det_generators
! if(coefs(gen) == 0d0) cycle
! myCoef = coefs(gen)
! allocate(buf(N_int, 2, N_det_non_ref))
! iproc = omp_get_thread_num() + 1
! if(mod(gen, 1000) == 0) print *, "mrcc_sto ", gen, "/", N_det_generators
!
! do h=1, hh_shortcut(0)
! call apply_hole_local(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int)
! if(.not. ok) cycle
! omask = 0_bit_kind
! if(hh_exists(1, h) /= 0) omask = mask
! n = 1
! do p=hh_shortcut(h), hh_shortcut(h+1)-1
! call apply_particle_local(mask, pp_exists(1, p), buf(1,1,n), ok, N_int)
! if(ok) n = n + 1
! if(n > N_det_non_ref) stop "Buffer too small in MRCC..."
! end do
! n = n - 1
! if(n /= 0) then
! call mrcc_part_dress(delta_ij_mrcc_sto, delta_ij_s2_mrcc_sto, &
! gen,n,buf,N_int,omask,myCoef,contrib)
! endif
! end do
! deallocate(buf)
! end do
! !$OMP END PARALLEL DO
!
!
!
! curnorm = 0d0
! do j=1,N_det_non_ref
! curnorm += delta_ij_mrcc_sto(1,j)*delta_ij_mrcc_sto(1,j)
! end do
! print *, "NORM DELTA ", dsqrt(curnorm)
!
!END_PROVIDER
@ -206,19 +206,15 @@ END_PROVIDER
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2),inac, virt
integer, external :: get_index_in_psi_det_sorted_bit, searchDet,detCmp
logical, external :: is_in_wavefunction
double precision :: c0(N_states)
provide dij
delta_ij_cancel = 0d0
do i_state = 1, N_states
c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
enddo
do i=1,N_det_ref
!$OMP PARALLEL DO default(shared) private(kk, k, blok, exc_Ik,det_tmp2,ok,deg,phase_Ik, l,ll) &
!$OMP private(contrib, contrib_s2, i_state, c0)
!$OMP private(contrib, contrib_s2, i_state)
do kk = 1, nlink(i)
k = det_cepa0_idx(linked(kk, i))
blok = blokMwen(kk, i)
@ -239,9 +235,9 @@ END_PROVIDER
contrib = (dij(j, l, i_state) - dij(i, k, i_state)) * delta_cas(i,j,i_state)! * Hla *phase_ia * phase_ik
contrib_s2 = dij(j, l, i_state) - dij(i, k, i_state)! * Sla*phase_ia * phase_ik
!$OMP ATOMIC
delta_ij_cancel(i_state,l) += contrib * psi_ref_coef(i,i_state) * c0(i_state)
delta_ij_cancel(i_state,l) += contrib * psi_ref_coef(i,i_state)
!$OMP ATOMIC
delta_ij_s2_cancel(i_state,l) += contrib_s2* psi_ref_coef(i,i_state) * c0(i_state)
delta_ij_s2_cancel(i_state,l) += contrib_s2* psi_ref_coef(i,i_state)
end do
end do
end do
@ -292,7 +288,7 @@ END_PROVIDER
n = n - 1
if(n /= 0) then
call mrcc_part_dress(delta_ij_mrcc, delta_ij_s2_mrcc, gen,n,buf,N_int,omask,1d0,contrib)
call mrcc_part_dress(delta_ij_mrcc, delta_ij_s2_mrcc, gen,n,buf,N_int,omask,contrib)
endif
end do
@ -308,7 +304,7 @@ END_PROVIDER
! end subroutine
subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_buffer,Nint,key_mask,coef,contrib)
subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_buffer,Nint,key_mask,contrib)
use bitmasks
implicit none
@ -346,7 +342,6 @@ subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_b
logical, external :: detEq, is_generable
!double precision, external :: get_dij, get_dij_index
double precision :: Delta_E_inv(N_states)
double precision, intent(in) :: coef
double precision, intent(inout) :: contrib(N_states)
double precision :: sdress, hdress
@ -376,11 +371,6 @@ subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_b
deallocate(microlist, idx_microlist)
double precision :: c0(N_states)
do i_state=1,N_states
c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
enddo
allocate (dIa_hla(N_states,N_det_non_ref), dIa_sla(N_states,N_det_non_ref))
! |I>
@ -546,15 +536,15 @@ subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_b
hla = hij_cache(k_sd)
sla = sij_cache(k_sd)
do i_state=1,N_states
dIa_hla(i_state,k_sd) = dIa(i_state) * hla * coef
dIa_sla(i_state,k_sd) = dIa(i_state) * sla * coef
dIa_hla(i_state,k_sd) = dIa(i_state) * hla
dIa_sla(i_state,k_sd) = dIa(i_state) * sla
enddo
enddo
do i_state=1,N_states
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state)
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state)
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state)
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state)
!$OMP ATOMIC
contrib(i_state) += hdress * psi_coef(dressed_column_idx(i_state), i_state) * psi_non_ref_coef(k_sd, i_state)
!$OMP ATOMIC
@ -570,275 +560,13 @@ subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_b
end
subroutine mrcc_part_dress_1c(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_buffer,Nint,key_mask,contrib)
use bitmasks
implicit none
integer, intent(in) :: i_generator,n_selected, Nint
double precision, intent(inout) :: delta_ij_(N_states,N_det_non_ref)
double precision, intent(inout) :: delta_ij_s2_(N_states,N_det_non_ref)
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
integer :: i,j,k,l,m
integer,allocatable :: idx_alpha(:), degree_alpha(:)
logical :: good, fullMatch
integer(bit_kind),allocatable :: tq(:,:,:)
integer :: N_tq, c_ref ,degree1, degree2, degree
double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states), hka
double precision, allocatable :: dIa_hla(:,:), dIa_sla(:,:)
double precision :: haj, phase, phase2
double precision :: f(N_states), ci_inv(N_states)
integer :: exc(0:2,2,2)
integer :: h1,h2,p1,p2,s1,s2
integer(bit_kind) :: tmp_det(Nint,2)
integer :: iint, ipos
integer :: i_state, k_sd, l_sd, i_I, i_alpha
integer(bit_kind),allocatable :: miniList(:,:,:)
integer(bit_kind),intent(in) :: key_mask(Nint, 2)
integer,allocatable :: idx_miniList(:)
integer :: N_miniList, ni, leng
double precision, allocatable :: hij_cache(:), sij_cache(:)
integer(bit_kind), allocatable :: microlist(:,:,:), microlist_zero(:,:,:)
integer, allocatable :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:)
integer :: mobiles(2), smallerlist
logical, external :: detEq, is_generable
!double precision, external :: get_dij, get_dij_index
double precision :: Delta_E_inv(N_states)
double precision, intent(inout) :: contrib(N_states)
double precision :: sdress, hdress
if (perturbative_triples) then
PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat
endif
leng = max(N_det_generators, N_det_non_ref)
allocate(miniList(Nint, 2, leng), tq(Nint,2,n_selected), idx_minilist(leng), hij_cache(N_det_non_ref), sij_cache(N_det_non_ref))
allocate(idx_alpha(0:psi_det_size), degree_alpha(psi_det_size))
call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
allocate(ptr_microlist(0:mo_tot_num*2+1), &
N_microlist(0:mo_tot_num*2) )
allocate( microlist(Nint,2,N_minilist*4), &
idx_microlist(N_minilist*4))
if(key_mask(1,1) /= 0) then
call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
call filter_tq_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microlist,ptr_microlist,N_microlist,key_mask)
else
call filter_tq(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
end if
deallocate(microlist, idx_microlist)
allocate (dIa_hla(N_states,N_det_non_ref), dIa_sla(N_states,N_det_non_ref))
! |I>
! |alpha>
if(N_tq > 0) then
call create_minilist(key_mask, psi_non_ref, miniList, idx_minilist, N_det_non_ref, N_minilist, Nint)
if(N_minilist == 0) return
if(sum(abs(key_mask(1:N_int,1))) /= 0) then
allocate(microlist_zero(Nint,2,N_minilist), idx_microlist_zero(N_minilist))
allocate( microlist(Nint,2,N_minilist*4), &
idx_microlist(N_minilist*4))
call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
do i=0,mo_tot_num*2
do k=ptr_microlist(i),ptr_microlist(i+1)-1
idx_microlist(k) = idx_minilist(idx_microlist(k))
end do
end do
do l=1,N_microlist(0)
do k=1,Nint
microlist_zero(k,1,l) = microlist(k,1,l)
microlist_zero(k,2,l) = microlist(k,2,l)
enddo
idx_microlist_zero(l) = idx_microlist(l)
enddo
end if
end if
double precision :: c0(N_states)
do i_state=1,N_states
c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
enddo
do i_alpha=1,N_tq
if(key_mask(1,1) /= 0) then
call getMobiles(tq(1,1,i_alpha), key_mask, mobiles, Nint)
if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
smallerlist = mobiles(1)
else
smallerlist = mobiles(2)
end if
do l=0,N_microlist(smallerlist)-1
microlist_zero(:,:,ptr_microlist(1) + l) = microlist(:,:,ptr_microlist(smallerlist) + l)
idx_microlist_zero(ptr_microlist(1) + l) = idx_microlist(ptr_microlist(smallerlist) + l)
end do
call get_excitation_degree_vector(microlist_zero,tq(1,1,i_alpha),degree_alpha,Nint,N_microlist(smallerlist)+N_microlist(0),idx_alpha)
do j=1,idx_alpha(0)
idx_alpha(j) = idx_microlist_zero(idx_alpha(j))
end do
else
call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
do j=1,idx_alpha(0)
idx_alpha(j) = idx_miniList(idx_alpha(j))
end do
end if
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hij_cache(k_sd))
call get_s2(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,sij_cache(k_sd))
!if(sij_cache(k_sd) /= 0D0) PRINT *, "SIJ ", sij_cache(k_sd)
enddo
! |I>
do i_I=1,N_det_ref
! Find triples and quadruple grand parents
call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree1,Nint)
if (degree1 > 4) then
cycle
endif
do i_state=1,N_states
dIa(i_state) = 0.d0
enddo
! <I| <> |alpha>
do k_sd=1,idx_alpha(0)
call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint)
if (degree > 2) then
cycle
endif
! <I| /k\ |alpha>
! |l> = Exc(k -> alpha) |I>
call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree2,phase,Nint)
call decode_exc(exc,degree2,h1,p1,h2,p2,s1,s2)
do k=1,N_int
tmp_det(k,1) = psi_ref(k,1,i_I)
tmp_det(k,2) = psi_ref(k,2,i_I)
enddo
logical :: ok
call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, Nint)
do i_state=1,N_states
dIK(i_state) = dij(i_I, idx_alpha(k_sd), i_state)
enddo
! <I| \l/ |alpha>
do i_state=1,N_states
dka(i_state) = 0.d0
enddo
if (ok) then
do l_sd=k_sd+1,idx_alpha(0)
call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint)
if (degree == 0) then
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
do i_state=1,N_states
dka(i_state) = dij(i_I, idx_alpha(l_sd), i_state) * phase * phase2
enddo
exit
endif
enddo
else if (perturbative_triples) then
! Linked
hka = hij_cache(idx_alpha(k_sd))
if (dabs(hka) > 1.d-12) then
call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),tq(1,1,i_alpha),Delta_E_inv)
do i_state=1,N_states
ASSERT (Delta_E_inv(i_state) < 0.d0)
dka(i_state) = hka / Delta_E_inv(i_state)
enddo
endif
endif
if (perturbative_triples.and. (degree2 == 1) ) then
call i_h_j(psi_ref(1,1,i_I),tmp_det,Nint,hka)
hka = hij_cache(idx_alpha(k_sd)) - hka
if (dabs(hka) > 1.d-12) then
call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),tq(1,1,i_alpha),Delta_E_inv)
do i_state=1,N_states
ASSERT (Delta_E_inv(i_state) < 0.d0)
dka(i_state) = hka / Delta_E_inv(i_state)
enddo
endif
endif
do i_state=1,N_states
dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
enddo
enddo
do i_state=1,N_states
ci_inv(i_state) = psi_ref_coef_inv(i_I,i_state)
enddo
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
hla = hij_cache(k_sd)
sla = sij_cache(k_sd)
do i_state=1,N_states
dIa_hla(i_state,k_sd) = dIa(i_state) * hla
dIa_sla(i_state,k_sd) = dIa(i_state) * sla
enddo
enddo
do i_state=1,N_states
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state)
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state)
!$OMP ATOMIC
contrib(i_state) += hdress * psi_ref_coef(dressed_column_idx(i_state), i_state) * psi_non_ref_coef(k_sd, i_state)
!$OMP ATOMIC
delta_ij_(i_state,k_sd) += hdress
!$OMP ATOMIC
delta_ij_s2_(i_state,k_sd) += sdress
enddo
enddo
enddo
enddo
deallocate (dIa_hla,dIa_sla,hij_cache,sij_cache)
deallocate(miniList, idx_miniList)
end
BEGIN_PROVIDER [ double precision, mrcc_previous_E, (N_states) ]
BEGIN_PROVIDER [ double precision, mrcc_previous_E, (N_states) ]
implicit none
BEGIN_DOC
!energy difference between last two mrcc iterations
END_DOC
mrcc_previous_E(:) = ref_bitmask_energy
END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_ij_mrcc_zmq, (N_states,N_det_non_ref) ]
@ -880,13 +608,13 @@ END_PROVIDER
implicit none
integer :: i, j, i_state
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc, 4=stoch
if(mrmode == 4) then
do j = 1, N_det_non_ref
do i_state = 1, N_states
delta_ij(i_state,j) = delta_ij_mrcc_sto(i_state,j)
delta_ij_s2(i_state,j) = delta_ij_s2_mrcc_sto(i_state,j)
enddo
end do
! if(mrmode == 4) then
! do j = 1, N_det_non_ref
! do i_state = 1, N_states
! delta_ij(i_state,j) = delta_ij_mrcc_sto(i_state,j)
! delta_ij_s2(i_state,j) = delta_ij_s2_mrcc_sto(i_state,j)
! enddo
! end do
! else if(mrmode == 10) then
! do j = 1, N_det_non_ref
! do i_state = 1, N_states
@ -894,7 +622,7 @@ END_PROVIDER
! delta_ij_s2(i_state,j) = delta_ij_s2_mrsc2(i_state,j)
! enddo
! end do
else if(mrmode == 5) then
if(mrmode == 5) then
do j = 1, N_det_non_ref
do i_state = 1, N_states
delta_ij(i_state,j) = delta_ij_mrcc_zmq(i_state,j)
@ -1053,60 +781,6 @@ END_PROVIDER
END_PROVIDER
! BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
! use bitmasks
! implicit none
! integer :: i,j,k
! double precision :: Hjk, Hki, Hij, pre(N_det_ref), wall
! integer :: i_state, degree, npre, ipre(N_det_ref), npres(N_det_ref)
!
! ! provide lambda_mrcc
! npres = 0
! delta_cas = 0d0
! call wall_time(wall)
! print *, "dcas ", wall
! do i_state = 1, N_states
! !!$OMP PARALLEL DO default(none) schedule(dynamic) private(pre,npre,ipre,j,k,Hjk,Hki,degree) shared(npres,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref)
! do k=1,N_det_non_ref
! if(lambda_mrcc(i_state, k) == 0d0) cycle
! npre = 0
! do i=1,N_det_ref
! call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
! if(Hki /= 0d0) then
! !!$OMP ATOMIC
! npres(i) += 1
! npre += 1
! ipre(npre) = i
! pre(npre) = Hki
! end if
! end do
!
!
! do i=1,npre
! do j=1,i
! !!$OMP ATOMIC
! delta_cas(ipre(i),ipre(j),i_state) += pre(i) * pre(j) * lambda_mrcc(i_state, k)
! end do
! end do
! end do
! !!$OMP END PARALLEL DO
! npre=0
! do i=1,N_det_ref
! npre += npres(i)
! end do
! !stop
! do i=1,N_det_ref
! do j=1,i
! delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
! end do
! end do
! end do
!
! call wall_time(wall)
! print *, "dcas", wall
! ! stop
! END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
&BEGIN_PROVIDER [ double precision, delta_cas_s2, (N_det_ref, N_det_ref, N_states) ]
@ -1244,11 +918,6 @@ end subroutine
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
enddo
double precision :: c0(N_states)
do i_state=1,N_states
c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
enddo
! To provide everything
contrib = dij(1, 1, 1)
@ -1260,7 +929,7 @@ end subroutine
!$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib_s2) &
!$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active) &
!$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas, delta_cas_s2) &
!$OMP shared(notf,i_state, sortRef, sortRefIdx, dij,c0)
!$OMP shared(notf,i_state, sortRef, sortRefIdx, dij)
do blok=1,cepa0_shortcut(0)
do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
do II=1,N_det_ref
@ -1304,8 +973,8 @@ end subroutine
contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
!$OMP ATOMIC
delta_mrcepa0_ij(det_cepa0_idx(i), i_state) += contrib * c0(i_state) * psi_ref_coef(J,i_state)
delta_mrcepa0_ij_s2(det_cepa0_idx(i), i_state) += contrib_s2 * c0(i_state) * psi_ref_coef(J,i_state)
delta_mrcepa0_ij(det_cepa0_idx(i), i_state) += contrib * psi_ref_coef(J,i_state)
delta_mrcepa0_ij_s2(det_cepa0_idx(i), i_state) += contrib_s2 * psi_ref_coef(J,i_state)
end do kloop
end do
@ -1343,12 +1012,6 @@ BEGIN_PROVIDER [ double precision, delta_sub_ij, (N_det_non_ref,N_states) ]
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
enddo
double precision :: c0(N_states)
do i_state=1,N_states
c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
enddo
do i_state = 1, N_states
delta_sub_ij(:,:) = 0d0
@ -1362,7 +1025,7 @@ BEGIN_PROVIDER [ double precision, delta_sub_ij, (N_det_non_ref,N_states) ]
!$OMP private(ok, phase_Ji, phase_Ik, phase_Ii, contrib, delta_IJk, HJk, HIk, HIl, exc_Ik, exc_Ji, exc_Ii) &
!$OMP private(det_tmp, det_tmp2, II, blok) &
!$OMP shared(idx_sorted_bit, N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef) &
!$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb,c0)
!$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb)
do i=1,N_det_non_ref
if(mod(i,1000) == 0) print *, i, "/", N_det_non_ref
do J=1,N_det_ref
@ -1410,7 +1073,7 @@ BEGIN_PROVIDER [ double precision, delta_sub_ij, (N_det_non_ref,N_states) ]
if(ok) cycle
contrib = delta_IJk * HIl * lambda_mrcc(i_state,l)
!$OMP ATOMIC
delta_sub_ij(i, i_state) += contrib* c0(i_state) * psi_ref_coef(II,i_state)
delta_sub_ij(i, i_state) += contrib* psi_ref_coef(II,i_state)
end do
end do
end do

4
plugins/mrcepa0/dressing_vector.irp.f
View File

@ -16,8 +16,8 @@
f = 1.d0/psi_coef(l,k)
do jj = 1, n_det_non_ref
j = idx_non_ref(jj)
dressing_column_h(j,k) = delta_ij (k,jj)
dressing_column_s(j,k) = delta_ij_s2(k,jj)
dressing_column_h(j,k) = delta_ij (k,jj) * f
dressing_column_s(j,k) = delta_ij_s2(k,jj) * f
enddo
tmp = u_dot_v(dressing_column_h(1,k), psi_coef(1,k), N_det)
dressing_column_h(l,k) -= tmp * f

2
plugins/mrcepa0/run_mrcc_slave.irp.f
View File

@ -96,7 +96,7 @@ subroutine run_mrcc_slave(thread,iproc,energy)
n = n - 1
if(n /= 0) then
call mrcc_part_dress_1c(delta_ij_loc(1,1,1), delta_ij_loc(1,1,2), &
call mrcc_part_dress(delta_ij_loc(1,1,1), delta_ij_loc(1,1,2), &
i_generator,n,abuf,N_int,omask,contrib)
endif
end do

0
src/Davidson_Utils/EZFIO.cfg → src/Davidson/EZFIO.cfg
View File

2
src/Davidson/NEEDED_CHILDREN_MODULES
View File

@ -1 +1 @@
Davidson_Utils
Determinants

325
src/Davidson/README.rst
View File

@ -1,14 +1,331 @@
=================
DavidsonUndressed
=================
Davidson_Utils
==============
Abstract module for Davidson diagonalization. Contains everything required for the
Davidson algorithm, dressed or not. If a dressing is used, the dressing column should
be defined and the DavidsonDressed module should be used. If no dressing is required,
the Davidson module should be used, and it has a default null dressing vector.
Module for main files with undressed Davidson
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L23>`_
Eigenvectors/values of the CI matrix
`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L24>`_
Eigenvectors/values of the CI matrix
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L22>`_
Eigenvectors/values of the CI matrix
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L2>`_
N_states lowest eigenvalues of the CI matrix
`davidson_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L235>`_
Undocumented
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L9>`_
True if the Davidson algorithm is converged
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L1>`_
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L1>`_
Davidson diagonalization.
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
iunit : Unit number for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L273>`_
Davidson diagonalization with specific diagonal elements of the H matrix
.br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
N_st_diag : Number of states in which H is diagonalized
.br
iunit : Unit for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_diag_hjj_sjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L52>`_
Davidson diagonalization with specific diagonal elements of the H matrix
.br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
.br
S2_out : Output : s^2
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
N_st_diag : Number of states in which H is diagonalized. Assumed > sze
.br
iunit : Unit for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_diag_hs2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L1>`_
Davidson diagonalization.
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
iunit : Unit number for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_pull_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L192>`_
Undocumented
`davidson_push_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L149>`_
Undocumented
`davidson_run_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L22>`_
Undocumented
`davidson_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L1>`_
Undocumented
`davidson_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L5>`_
Undocumented
`davidson_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L13>`_
Undocumented
`davidson_slave_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L55>`_
Undocumented
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L6>`_
Number of micro-iterations before re-contracting
`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L52>`_
Ordering function for determinants
`diag_and_save <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_restart_and_save_one_state.irp.f#L1>`_
Undocumented
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L154>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
`disk_based_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L101>`_
If true, disk space is used to store the vectors
`distributed_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L44>`_
If true, use the distributed algorithm
`find_reference <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/find_reference.irp.f#L1>`_
Undocumented
`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/guess_lowest_state.irp.f#L1>`_
Select all the determinants with the lowest energy as a starting point.
`h_s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L231>`_
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
.br
n : number of determinants
.br
H_jj : array of <j|H|j>
.br
S2_jj : array of <j|S^2|j>
`h_s2_u_0_nstates_openmp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L11>`_
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
.br
Assumes that the determinants are in psi_det
.br
istart, iend, ishift, istep are used in ZMQ parallelization.
`h_s2_u_0_nstates_openmp_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L65>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_1 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L3>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L357>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_3 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L711>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L1065>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L1419>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_test <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L460>`_
Undocumented
`h_s2_u_0_nstates_zmq <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L275>`_
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
.br
n : number of determinants
.br
H_jj : array of <j|H|j>
.br
S2_jj : array of <j|S^2|j>
`h_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L2>`_
Computes v_0 = H|u_0>
.br
n : number of determinants
.br
H_jj : array of <j|H|j>
.br
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L82>`_
Number of states to consider during the Davdison diagonalization
`nthreads_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L418>`_
Number of threads for Davdison
`print_h_matrix_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L1>`_
Undocumented
`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L29>`_
Undocumented
`psi_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L1>`_
Energy of the current wave function
`routine <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L9>`_
Undocumented
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L219>`_
Uncodumented : TODO
`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L149>`_
Uncodumented : TODO
`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L120>`_
Uncodumented : TODO
`state_following <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L25>`_
If true, the states are re-ordered to match the input states
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L77>`_
Uncodumented : TODO
`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L63>`_
Thresholds of Davidson's algorithm
`u_0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L447>`_
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
.br
n : number of determinants
.br

0
src/Davidson_Utils/davidson_parallel.irp.f → src/Davidson/davidson_parallel.irp.f
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0
src/Davidson_Utils/diagonalization.irp.f → src/Davidson/diagonalization.irp.f
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2
src/Davidson_Utils/diagonalization_hs2_dressed.irp.f → src/Davidson/diagonalization_hs2_dressed.irp.f
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@ -242,8 +242,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
if (dressing_state > 0) then
l = dressed_column_idx(dressing_state)
do istate=1,N_st_diag
l = dressed_column_idx(dressing_state)
do i=1,sze
W(i,shift+istate) += dressing_column_h(i,dressing_state) * U(l,shift+istate)
S(i,shift+istate) += dressing_column_s(i,dressing_state) * U(l,shift+istate)

0
src/Davidson_Utils/diagonalize_CI.irp.f → src/Davidson/diagonalize_CI.irp.f
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0
src/Davidson_Utils/find_reference.irp.f → src/Davidson/find_reference.irp.f
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0
src/Davidson_Utils/parameters.irp.f → src/Davidson/parameters.irp.f
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0
src/Davidson_Utils/u0Hu0.irp.f → src/Davidson/u0Hu0.irp.f
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1
src/DavidsonUndressed/NEEDED_CHILDREN_MODULES Normal file
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@ -0,0 +1 @@
Davidson

8
plugins/UndressedMethod/README.rst → src/DavidsonUndressed/README.rst
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@ -1,8 +1,8 @@
===============
UndressedMethod
===============
=================
DavidsonUndressed
=================
Defines a null dressing vector
Module for main files with undressed Davidson
Needed Modules
==============

0
src/Davidson/davidson_slave.irp.f → src/DavidsonUndressed/davidson_slave.irp.f
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0
src/Davidson/diag_restart_save_all_states.irp.f → src/DavidsonUndressed/diag_restart_save_all_states.irp.f
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0
src/Davidson/diag_restart_save_lowest_state.irp.f → src/DavidsonUndressed/diag_restart_save_lowest_state.irp.f
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0
src/Davidson/diag_restart_save_one_state.irp.f → src/DavidsonUndressed/diag_restart_save_one_state.irp.f
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0
src/Davidson/guess_lowest_state.irp.f → src/DavidsonUndressed/guess_lowest_state.irp.f
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0
src/Davidson/null_dressing_vector.irp.f → src/DavidsonUndressed/null_dressing_vector.irp.f
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0
src/Davidson/print_H_matrix_restart.irp.f → src/DavidsonUndressed/print_H_matrix_restart.irp.f
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src/Davidson/print_energy.irp.f → src/DavidsonUndressed/print_energy.irp.f
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1
src/Davidson_Utils/NEEDED_CHILDREN_MODULES
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@ -1 +0,0 @@
Determinants

331
src/Davidson_Utils/README.rst
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@ -1,331 +0,0 @@
Davidson_Utils
==============
Abstract module for Davidson diagonalization. Contains everything required for the
Davidson algorithm, dressed or not. If a dressing is used, the dressing column should
be defined and the DavidsonDressed module should be used. If no dressing is required,
the Davidson module should be used, and it has a default null dressing vector.
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L23>`_
Eigenvectors/values of the CI matrix
`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L24>`_
Eigenvectors/values of the CI matrix
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L22>`_
Eigenvectors/values of the CI matrix
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L2>`_
N_states lowest eigenvalues of the CI matrix
`davidson_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L235>`_
Undocumented
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L9>`_
True if the Davidson algorithm is converged
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L1>`_
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L1>`_
Davidson diagonalization.
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
iunit : Unit number for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L273>`_
Davidson diagonalization with specific diagonal elements of the H matrix
.br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
N_st_diag : Number of states in which H is diagonalized
.br
iunit : Unit for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_diag_hjj_sjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L52>`_
Davidson diagonalization with specific diagonal elements of the H matrix
.br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
.br
S2_out : Output : s^2
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
N_st_diag : Number of states in which H is diagonalized. Assumed > sze
.br
iunit : Unit for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_diag_hs2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L1>`_
Davidson diagonalization.
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
iunit : Unit number for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_pull_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L192>`_
Undocumented
`davidson_push_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L149>`_
Undocumented
`davidson_run_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L22>`_
Undocumented
`davidson_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L1>`_
Undocumented
`davidson_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L5>`_
Undocumented
`davidson_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L13>`_
Undocumented
`davidson_slave_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L55>`_
Undocumented
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L6>`_
Number of micro-iterations before re-contracting
`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L52>`_
Ordering function for determinants
`diag_and_save <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_restart_and_save_one_state.irp.f#L1>`_
Undocumented
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L154>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
`disk_based_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L101>`_
If true, disk space is used to store the vectors
`distributed_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L44>`_
If true, use the distributed algorithm
`find_reference <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/find_reference.irp.f#L1>`_
Undocumented
`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/guess_lowest_state.irp.f#L1>`_
Select all the determinants with the lowest energy as a starting point.
`h_s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L231>`_
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
.br
n : number of determinants
.br
H_jj : array of <j|H|j>
.br
S2_jj : array of <j|S^2|j>
`h_s2_u_0_nstates_openmp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L11>`_
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
.br
Assumes that the determinants are in psi_det
.br
istart, iend, ishift, istep are used in ZMQ parallelization.
`h_s2_u_0_nstates_openmp_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L65>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_1 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L3>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L357>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_3 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L711>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L1065>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L1419>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_test <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L460>`_
Undocumented
`h_s2_u_0_nstates_zmq <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L275>`_
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
.br
n : number of determinants
.br
H_jj : array of <j|H|j>
.br
S2_jj : array of <j|S^2|j>
`h_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L2>`_
Computes v_0 = H|u_0>
.br
n : number of determinants
.br
H_jj : array of <j|H|j>
.br
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L82>`_
Number of states to consider during the Davdison diagonalization
`nthreads_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L418>`_
Number of threads for Davdison
`print_h_matrix_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L1>`_
Undocumented
`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L29>`_
Undocumented
`psi_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L1>`_
Energy of the current wave function
`routine <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L9>`_
Undocumented
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L219>`_
Uncodumented : TODO
`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L149>`_
Uncodumented : TODO
`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L120>`_
Uncodumented : TODO
`state_following <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L25>`_
If true, the states are re-ordered to match the input states
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L77>`_
Uncodumented : TODO
`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L63>`_
Thresholds of Davidson's algorithm
`u_0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L447>`_
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
.br
n : number of determinants
.br