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Merge branch 'dev' into csf

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Anthony Scemama 2020-12-23 02:48:52 +01:00
commit db8c0a33c5
10 changed files with 205 additions and 135 deletions
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20
AUTHORS Normal file
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@ -0,0 +1,20 @@
# If you contributed to this software, please make a pull request to add your
# name to this list (alphabetical order of the last name)
- Thomas Applencourt
- Anouar Benali
- Michel Caffarel
- Grégoire David
- Anthony Ferté
- Yann Garniron
- Kevin Gasperich
- Vijay Gopal Chilkuri
- Emmanuel Giner
- Pierre-François Loos
- Jean-Paul Malrieu
- Julien Paquier
- Barthélémy Pradines
- Peter Reinhardt
- Anthony Scemama
- Julien Toulouse
- Mickaël Véril

81
RELEASE_NOTES.org Normal file
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@ -0,0 +1,81 @@
#+TITLE: Quantum Package Release notes
* Version 2.2
** New features
** Changes
- Python3 replaces Python2
- Travis CI uses 3 jobs
- Moved Travis scripts into ~travis~ directory
- IRPF90 and EZFIO are now git submodules
- Now basis sets should be downloaded from basis-set-exchange website
- Added ~bse~ in the installable tools
- Documentation in ~src/README.rst~
- Added two-body reduced density matrix
- Added basis set correction
- Added CAS-based on-top density functional
- Improve PT2 computation for excited-states: Mostly 2x2
diagonalization, and some (n+1)x(n+1) diagonalizations
- Error bars for stochastic variance and norm of the perturbed wave function
- Improve PT2-matching for excited-states
- Compute the overlap of PT2 excited states
- Renamed SOP into CFG
- Improved parallelism in PT2 by splitting tasks
- Use max in multi-state PT2 instead of sum for the selection weight
- Added seniority
- Added excitation_max
- More tasks for distribueted Davidson
- Random guess vectors in Davidson have zeros to preserve symmetry
- Disk-based Davidson when too much memory is required
- Fixed bug in DIIS
- Fixed bug in molden (Au -> Angs)
*** User interface
- Added ~qp_basis~ script to install a basis set from the ~bse~
command-line tool
- Introduced ~n_det_qp_edit~, ~psi_det_qp_edit~, and
~psi_coef_qp_edit~ to accelerate the opening of qp_edit with
large wave functions
- Removed ~etc/ninja.rc~
- Added flag to specify if the AOs are normalized
- Added flag to specify if the primitive Gaussians are normalized
- Added ~lin_dep_cutoff~, the cutoff for linear dependencies
- Davidson convergence threshold can be adapted from PT2
- In ~density_for_dft~, ~no_core_density~ is now a logical
- Default for ~weight_selection~ has changed from 2 to 1
- Nullify_small_elements in matrices to keep symmetry
- Default of density functional changed from LDA to PBE
- Added ~no_vvvv_integrals~ flag
- Added ~pt2_min_parallel_tasks~ to control parallelism in PT2
- Added ~print_energy~
- Added ~print_hamiltonian~
- Added input for two body RDM
*** Code
- Many bug fixes
- Changed electron-nucleus from ~e_n~ to ~n_e~ in names of variables
- Changed ~occ_pattern~ to ~configuration~
- Replaced ~List.map~ by a tail-recursive version ~Qputils.list_map~
- Added possible imaginary part in OCaml MO coefficients
- Added ~qp_clean_source_files.sh~ to remove non-ascii characters
- Added flag ~is_periodic~ for periodic systems
- Possibilities to handle complex integrals and complex MOs
- Moved pseuodpotential integrals out of ~ao_one_e_integrals~
- Removed Schwarz test and added logical functions
~ao_two_e_integral_zero~ and ~ao_one_e_integral_zero~
- Introduced type for ~pt2_data~
- Banned excitations are used with far apart localized MOs
- S_z2_Sz is now included in S2
- S^2 in single precision
- Added Shank function
- Added utilities for periodic calculations
ao_one_e_integral_zero
banned_excitations

29
TODO.org
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@ -1,29 +0,0 @@
* popcnt pour avoir les determinants par NSOMO
* Trier par Nsomo
* Tableau (i) -> indice du 1er CFG qui a i SOMO
* Boucler sur toutes les CFG mono-excitees par rapport a toutes les autres
* p,q,cfg -> 0|1|2|3 (Type d'excitation)
222200000000
000010100101
p->q
222200200000
000000000101
SOMO->SOMO
DOMO -> SOMO
do p in DO
do q in not(DO or SO)
p->q + 2 DOMO->VMO
do p in DO
do q in not(DO or SO)
p->q + 2 DOMO->VMO
DOMO -> VMO
test si bit=1 dans DO
test si bit=1 dans VO

6
ocaml/qptypes_generator.ml
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@ -220,16 +220,16 @@ end = struct
type t =
| EN
| HF
| SOP
| CFG
[@@deriving sexp]
let to_string = function
| EN -> \"EN\"
| HF -> \"HF\"
| SOP -> \"SOP\"
| CFG -> \"CFG\"
let of_string s =
match (String.lowercase_ascii s) with
| \"sop\" -> SOP
| \"cfg\" -> CFG
| \"en\" -> EN
| \"hf\" -> HF
| _ -> raise (Invalid_argument (\"Wrong Perturbation type : \"^s))

78
src/ao_two_e_ints/map_integrals.irp.f
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@ -698,81 +698,3 @@ subroutine insert_into_ao_integrals_map(n_integrals,buffer_i, buffer_values)
end
!subroutine dump_ao_integrals(filename)
! use map_module
! implicit none
! BEGIN_DOC
! ! Save to disk the |AO| integrals
! END_DOC
! character*(*), intent(in) :: filename
! integer(cache_key_kind), pointer :: key(:)
! real(integral_kind), pointer :: val(:)
! integer*8 :: i,j, n
! if (.not.mpi_master) then
! return
! endif
! call ezfio_set_work_empty(.False.)
! open(unit=66,file=filename,FORM='unformatted')
! write(66) integral_kind, key_kind
! write(66) ao_integrals_map%sorted, ao_integrals_map%map_size, &
! ao_integrals_map%n_elements
! do i=0_8,ao_integrals_map%map_size
! write(66) ao_integrals_map%map(i)%sorted, ao_integrals_map%map(i)%map_size,&
! ao_integrals_map%map(i)%n_elements
! enddo
! do i=0_8,ao_integrals_map%map_size
! key => ao_integrals_map%map(i)%key
! val => ao_integrals_map%map(i)%value
! n = ao_integrals_map%map(i)%n_elements
! write(66) (key(j), j=1,n), (val(j), j=1,n)
! enddo
! close(66)
!
!end
!integer function load_ao_integrals(filename)
! implicit none
! BEGIN_DOC
! ! Read from disk the |AO| integrals
! END_DOC
! character*(*), intent(in) :: filename
! integer*8 :: i
! integer(cache_key_kind), pointer :: key(:)
! real(integral_kind), pointer :: val(:)
! integer :: iknd, kknd
! integer*8 :: n, j
! load_ao_integrals = 1
! open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN')
! read(66,err=98,end=98) iknd, kknd
! if (iknd /= integral_kind) then
! print *, 'Wrong integrals kind in file :', iknd
! stop 1
! endif
! if (kknd /= key_kind) then
! print *, 'Wrong key kind in file :', kknd
! stop 1
! endif
! read(66,err=98,end=98) ao_integrals_map%sorted, ao_integrals_map%map_size,&
! ao_integrals_map%n_elements
! do i=0_8, ao_integrals_map%map_size
! read(66,err=99,end=99) ao_integrals_map%map(i)%sorted, &
! ao_integrals_map%map(i)%map_size, ao_integrals_map%map(i)%n_elements
! call cache_map_reallocate(ao_integrals_map%map(i),ao_integrals_map%map(i)%map_size)
! enddo
! do i=0_8, ao_integrals_map%map_size
! key => ao_integrals_map%map(i)%key
! val => ao_integrals_map%map(i)%value
! n = ao_integrals_map%map(i)%n_elements
! read(66,err=99,end=99) (key(j), j=1,n), (val(j), j=1,n)
! enddo
! call map_sort(ao_integrals_map)
! load_ao_integrals = 0
! return
! 99 continue
! call map_deinit(ao_integrals_map)
! 98 continue
! stop 'Problem reading ao_integrals_map file in work/'
!
!end
!

18
src/ao_two_e_ints/two_e_integrals.irp.f
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@ -1162,17 +1162,17 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
! Parallel client for AO integrals
END_DOC
integer, intent(in) :: j,l
integer,intent(out) :: n_integrals
integer(key_kind),intent(out) :: buffer_i(ao_num*ao_num)
integer, intent(in) :: j,l
integer,intent(out) :: n_integrals
integer(key_kind),intent(out) :: buffer_i(ao_num*ao_num)
real(integral_kind),intent(out) :: buffer_value(ao_num*ao_num)
logical, external :: ao_two_e_integral_zero
integer :: i,k
double precision :: ao_two_e_integral,cpu_1,cpu_2, wall_1, wall_2
double precision :: integral, wall_0
double precision :: thr
integer :: kk, m, j1, i1
logical, external :: ao_two_e_integral_zero
integer :: i,k
double precision :: ao_two_e_integral,cpu_1,cpu_2, wall_1, wall_2
double precision :: integral, wall_0
double precision :: thr
integer :: kk, m, j1, i1
thr = ao_integrals_threshold

40
src/cipsi/selection.irp.f
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@ -541,6 +541,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
double precision, external :: diag_H_mat_elem_fock
double precision :: E_shift
double precision :: s_weight(N_states,N_states)
PROVIDE dominant_dets_of_cfgs N_dominant_dets_of_cfgs
do jstate=1,N_states
do istate=1,N_states
s_weight(istate,jstate) = dsqrt(selection_weight(istate)*selection_weight(jstate))
@ -592,6 +593,12 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
if(bannedOrb(p2, s2)) cycle
if(banned(p1,p2)) cycle
if(pseudo_sym)then
if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
w = 0.d0
endif
endif
val = maxval(abs(mat(1:N_states, p1, p2)))
if( val == 0d0) cycle
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
@ -629,22 +636,35 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
endif
integer :: degree
logical :: do_cycle
if (excitation_max >= 0) then
integer :: degree
call get_excitation_degree(ref_bitmask(1,1),det(1,1),degree,N_int)
if (degree > excitation_max) cycle
do_cycle = .True.
do k=1,N_dominant_dets_of_cfgs
call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
do_cycle = do_cycle .and. (degree > excitation_max)
enddo
if (do_cycle) cycle
endif
if (excitation_alpha_max >= 0) then
call get_excitation_degree_spin(ref_bitmask(1,1),det(1,1),degree,N_int)
if (degree > excitation_alpha_max) cycle
do_cycle = .True.
do k=1,N_dominant_dets_of_cfgs
call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
do_cycle = do_cycle .and. (degree > excitation_alpha_max)
enddo
if (do_cycle) cycle
endif
if (excitation_beta_max >= 0) then
call get_excitation_degree_spin(ref_bitmask(1,2),det(1,2),degree,N_int)
if (degree > excitation_beta_max) cycle
do_cycle = .True.
do k=1,N_dominant_dets_of_cfgs
call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
do_cycle = do_cycle .and. (degree > excitation_beta_max)
enddo
if (do_cycle) cycle
endif
@ -780,12 +800,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
end do
if(pseudo_sym)then
if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
w = 0.d0
endif
endif
! w = dble(n) * w

46
src/determinants/configurations.irp.f
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@ -337,8 +337,6 @@ END_PROVIDER
BEGIN_PROVIDER [ integer, det_to_configuration, (N_det) ]
implicit none
BEGIN_DOC
! Returns the index of the configuration for each determinant
END_DOC
integer :: i,j,k,r,l
@ -542,3 +540,47 @@ end
BEGIN_PROVIDER [ integer, dominant_cfg, (N_states) ]
implicit none
BEGIN_DOC
! Configuration of the determinants with the largest weight, for each state
END_DOC
integer :: k
do k=1,N_states
dominant_cfg(k) = det_to_configuration(dominant_det(k))
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, N_dominant_dets_of_cfgs ]
implicit none
BEGIN_DOC
! Number of determinants in all dominant determinants
END_DOC
integer :: k, sze
N_dominant_dets_of_cfgs = 0
do k=1,N_states
call configuration_to_dets_size( &
psi_configuration(1,1,dominant_cfg(k)), &
sze, elec_alpha_num, N_int)
N_dominant_dets_of_cfgs += sze
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), dominant_dets_of_cfgs, (N_int,2,N_dominant_dets_of_cfgs) ]
implicit none
BEGIN_DOC
! Configuration of the determinants with the largest weight, for each state
END_DOC
integer :: i,k,sze
i=1
do k=1,N_states
sze = N_dominant_dets_of_cfgs
call configuration_to_dets( &
psi_configuration(1,1,dominant_cfg(k)), &
dominant_dets_of_cfgs(1,1,i), &
sze,elec_alpha_num,N_int)
i += sze
enddo
END_PROVIDER

20
src/determinants/determinants.irp.f
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@ -256,6 +256,26 @@ BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ]
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, dominant_det, (N_states) ]
implicit none
BEGIN_DOC
! Determinant with the largest weight, for each state
END_DOC
integer :: i, k
double precision :: wmax, c
do k=1,N_states
wmax = 0.d0
do i=1,N_det
c = psi_coef(i,k)*psi_coef(i,k)
if (c > wmax) then
dominant_det(k) = i
wmax = c
endif
enddo
enddo
END_PROVIDER
!==============================================================================!

2
src/determinants/h_apply.template.f
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@ -243,7 +243,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
! Build array of the non-zero integrals of second excitation
$filter_integrals
if (ispin == 1) then
if (ispin == 1) then
integer :: jjj
i=0