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Merge pull request #39 from QuantumPackage/dev-lcpq

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Dev lcpq
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Anthony Scemama 2019-05-16 09:28:46 +02:00 committed by GitHub
commit 1d33bd119b
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29 changed files with 409 additions and 90 deletions
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56
bin/qp_set_frozen_core
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@ -13,10 +13,11 @@ zero.
Usage:
qp_set_frozen_core [-q|--query] EZFIO_DIR
qp_set_frozen_core [-q|--query] [-l|--large] EZFIO_DIR
Options:
-q --query Prints in the standard output the number of frozen MOs
-l --large Use a large core
"""
@ -46,16 +47,47 @@ def main(arguments):
except:
do_pseudo = False
large = 0
small = 1
size = small
if arguments["--large"]:
size = large
if not do_pseudo:
for charge in ezfio.nuclei_nucl_charge:
if charge < 5:
pass
elif charge < 13:
n_frozen += 1
elif charge < 31:
n_frozen += 5
else:
n_frozen += 9
if size == large:
for charge in ezfio.nuclei_nucl_charge:
if charge <= 2:
pass
elif charge <= 10:
n_frozen += 1
elif charge <= 18:
n_frozen += 5
elif charge <= 36:
n_frozen += 9
elif charge <= 54:
n_frozen += 18
elif charge <= 86:
n_frozen += 27
elif charge <= 118:
n_frozen += 43
if size == small:
for charge in ezfio.nuclei_nucl_charge:
if charge < 5:
pass
elif charge < 13:
n_frozen += 1
elif charge < 31:
n_frozen += 5
elif charge < 49:
n_frozen += 9
elif charge < 81:
n_frozen += 18
elif charge < 113:
n_frozen += 27
mo_num = ezfio.mo_basis_mo_num
@ -65,10 +97,10 @@ def main(arguments):
if n_frozen == 0:
os.system("""qp_set_mo_class -a "[1-%d]" %s""" %
(mo_num, sys.argv[1]))
(mo_num, filename))
else:
os.system("""qp_set_mo_class -c "[1-%d]" -a "[%d-%d]" %s""" %
(n_frozen, n_frozen+1, mo_num, sys.argv[1]))
(n_frozen, n_frozen+1, mo_num, filename))

79
bin/qp_set_frozen_large_core Executable file
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@ -0,0 +1,79 @@
#!/usr/bin/env python2
"""
Automatically finds n, the number of core electrons. Calls qp_set_mo_class
setting all MOs as Active, except the n/2 first ones which are set as Core.
If pseudo-potentials are used, all the MOs are set as Active.
Usage:
qp_set_frozen_core [-q|--query] EZFIO_DIR
Options:
-q --query Prints in the standard output the number of frozen MOs
"""
import os
import sys
import os.path
try:
import qp_path
except ImportError:
print "source .quantum_package.rc"
raise
from docopt import docopt
from ezfio import ezfio
def main(arguments):
"""Main function"""
filename = arguments["EZFIO_DIR"]
ezfio.set_filename(filename)
n_frozen = 0
try:
do_pseudo = ezfio.pseudo_do_pseudo
except:
do_pseudo = False
if not do_pseudo:
for charge in ezfio.nuclei_nucl_charge:
if charge <= 2:
pass
elif charge <= 10:
n_frozen += 1
elif charge <= 18:
n_frozen += 5
elif charge <= 36:
n_frozen += 9
elif charge <= 54:
n_frozen += 18
elif charge <= 86:
n_frozen += 27
elif charge <= 118:
n_frozen += 43
mo_num = ezfio.mo_basis_mo_num
if arguments["--query"]:
print n_frozen
sys.exit(0)
if n_frozen == 0:
os.system("""qp_set_mo_class -a "[1-%d]" %s""" %
(mo_num, sys.argv[1]))
else:
os.system("""qp_set_mo_class -c "[1-%d]" -a "[%d-%d]" %s""" %
(n_frozen, n_frozen+1, mo_num, sys.argv[1]))
if __name__ == '__main__':
ARGUMENTS = docopt(__doc__)
main(ARGUMENTS)

3
configure vendored
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@ -290,8 +290,7 @@ EOF
| sh \${QP_ROOT}/external/opam_installer.sh
rm \${QP_ROOT}/external/opam_installer.sh
source \${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
\${QP_ROOT}/bin/opam init --disable-sandboxing --verbose \
--yes
\${QP_ROOT}/bin/opam init --disable-sandboxing --verbose --yes
eval \$(\${QP_ROOT}/bin/opam env)
opam install -y \${OCAML_PACKAGES} || exit 1
EOF

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1
etc/.gitignore vendored
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@ -1 +1,2 @@
00.qp_root
local.rc

1
etc/local.rc
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@ -16,6 +16,7 @@
# export OMP_NUM_THREADS=16
# Name of the network interface to be chosen
# export QP_NIC=lo
# export QP_NIC=ib0

2
ocaml/Input_determinants_by_hand.ml
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@ -84,7 +84,7 @@ end = struct
let n_det_old =
Ezfio.get_determinants_n_det ()
in
min n_det_old (Det_number.to_int n)
Det_number.to_int n
|> Ezfio.set_determinants_n_det
;;

5
ocaml/MO_label.ml
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@ -6,6 +6,7 @@ type t =
| Natural
| Localized
| Orthonormalized
| MCSCF
| None
[@@deriving sexp]
@ -16,6 +17,7 @@ let to_string = function
| Orthonormalized -> "Orthonormalized"
| Natural -> "Natural"
| Localized -> "Localized"
| MCSCF -> "MCSCF"
| None -> "None"
;;
@ -26,7 +28,8 @@ let of_string s =
| "natural" -> Natural
| "localized" -> Localized
| "orthonormalized" -> Orthonormalized
| "mcscf" -> MCSCF
| "none" -> None
| _ -> (print_endline s ; failwith "MO_label should be one of:
Guess | Orthonormalized | Canonical | Natural | Localized | None.")
Guess | Orthonormalized | Canonical | Natural | Localized | MCSCF | None.")
;;

1
ocaml/MO_label.mli
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@ -4,6 +4,7 @@ type t =
| Natural
| Localized
| Orthonormalized
| MCSCF
| None
[@@deriving sexp]

3
ocaml/element_create_db.ml
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@ -2,9 +2,6 @@ open Qptypes
open Element
let () =
let indices =
Array.init 78 (fun i -> i)
in
let out_channel =
open_out (Qpackage.root ^ "/data/list_element.txt")
in

48
scripts/generate_h_apply.py
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@ -5,6 +5,8 @@ import os
keywords = """
check_double_excitation
copy_buffer
filter_only_connected_to_hf_single
filter_only_connected_to_hf_double
declarations
decls_main
deinit_thread
@ -205,84 +207,84 @@ class H_apply(object):
def filter_only_2h(self):
self["only_2h_single"] = """
! ! DIR$ FORCEINLINE
if (is_a_2h(hole).eqv. .False.) cycle
if (.not.is_a_2h(hole)) cycle
"""
self["only_2h_double"] = """
! ! DIR$ FORCEINLINE
if ( is_a_2h(key).eqv. .False. )cycle
if (.not.is_a_2h(key))cycle
"""
def filter_only_1h(self):
self["only_1h_single"] = """
! ! DIR$ FORCEINLINE
if (is_a_1h(hole) .eqv. .False.) cycle
if (.not.is_a_1h(hole)) cycle
"""
self["only_1h_double"] = """
! ! DIR$ FORCEINLINE
if (is_a_1h(key) .eqv. .False.) cycle
if (.not.is_a_1h(key) ) cycle
"""
def filter_only_1p(self):
self["only_1p_single"] = """
! ! DIR$ FORCEINLINE
if ( is_a_1p(hole) .eqv. .False.) cycle
if (.not. is_a_1p(hole) ) cycle
"""
self["only_1p_double"] = """
! ! DIR$ FORCEINLINE
if ( is_a_1p(key) .eqv. .False.) cycle
if (.not. is_a_1p(key) ) cycle
"""
def filter_only_2h1p(self):
self["only_2h1p_single"] = """
! ! DIR$ FORCEINLINE
if ( is_a_2h1p(hole) .eqv. .False.) cycle
if (.not. is_a_2h1p(hole) ) cycle
"""
self["only_2h1p_double"] = """
! ! DIR$ FORCEINLINE
if (is_a_2h1p(key) .eqv. .False.) cycle
if (.not.is_a_2h1p(key) ) cycle
"""
def filter_only_2p(self):
self["only_2p_single"] = """
! ! DIR$ FORCEINLINE
if (is_a_2p(hole).eqv. .False.) cycle
if (.not.is_a_2p(hole)) cycle
"""
self["only_2p_double"] = """
! ! DIR$ FORCEINLINE
if (is_a_2p(key).eqv. .False.) cycle
if (.not.is_a_2p(key)) cycle
"""
def filter_only_1h1p(self):
self["filter_only_1h1p_single"] = """
! ! DIR$ FORCEINLINE
if (is_a_1h1p(hole).eqv..False.) cycle
if (.not.is_a_1h1p(hole)) cycle
"""
self["filter_only_1h1p_double"] = """
! ! DIR$ FORCEINLINE
if (is_a_1h1p(key).eqv..False.) cycle
if (.not.is_a_1h1p(key)) cycle
"""
def filter_only_2h2p(self):
self["filter_only_2h2p_single"] = """
! ! DIR$ FORCEINLINE
if (is_a_two_holes_two_particles(hole).eqv..False.) cycle
if (.not.is_a_two_holes_two_particles(hole)) cycle
"""
self["filter_only_2h2p_double"] = """
! ! DIR$ FORCEINLINE
if (is_a_two_holes_two_particles(key).eqv..False.) cycle
if (.not.is_a_two_holes_two_particles(key)) cycle
"""
def filter_only_1h2p(self):
self["filter_only_1h2p_single"] = """
! ! DIR$ FORCEINLINE
if (is_a_1h2p(hole).eqv..False.) cycle
if (.not.is_a_1h2p(hole)) cycle
"""
self["filter_only_1h2p_double"] = """
! ! DIR$ FORCEINLINE
if (is_a_1h2p(key).eqv..False.) cycle
if (.not.is_a_1h2p(key)) cycle
"""
@ -294,6 +296,16 @@ class H_apply(object):
if (is_a_two_holes_two_particles(hole)) cycle
"""
def filter_only_connected_to_hf(self):
self["filter_only_connected_to_hf_single"] = """
call connected_to_hf(hole,yes_no)
if (.not.yes_no) cycle
"""
self["filter_only_connected_to_hf_double"] = """
call connected_to_hf(key,yes_no)
if (.not.yes_no) cycle
"""
def set_perturbation(self,pert):
if self.perturbation is not None:

44
src/ao_two_e_ints/map_integrals.irp.f
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@ -19,6 +19,10 @@ END_PROVIDER
subroutine two_e_integrals_index(i,j,k,l,i1)
use map_module
implicit none
BEGIN_DOC
! Gives a unique index for i,j,k,l using permtuation symmetry.
! i <-> k, j <-> l, and (i,k) <-> (j,l)
END_DOC
integer, intent(in) :: i,j,k,l
integer(key_kind), intent(out) :: i1
integer(key_kind) :: p,q,r,s,i2
@ -36,14 +40,25 @@ end
subroutine two_e_integrals_index_reverse(i,j,k,l,i1)
use map_module
implicit none
BEGIN_DOC
! Computes the 4 indices $i,j,k,l$ from a unique index $i_1$.
! For 2 indices $i,j$ and $i \le j$, we have
! $p = i(i-1)/2 + j$.
! The key point is that because $j < i$,
! $i(i-1)/2 < p \le i(i+1)/2$. So $i$ can be found by solving
! $i^2 - i - 2p=0$. One obtains $i=1 + \sqrt{1+8p}/2$
! and $j = p - i(i-1)/2$.
! This rule is applied 3 times. First for the symmetry of the
! pairs (i,k) and (j,l), and then for the symmetry within each pair.
END_DOC
integer, intent(out) :: i(8),j(8),k(8),l(8)
integer(key_kind), intent(in) :: i1
integer(key_kind) :: i2,i3
i = 0
i2 = ceiling(0.5d0*(dsqrt(8.d0*dble(i1)+1.d0)-1.d0))
l(1) = ceiling(0.5d0*(dsqrt(8.d0*dble(i2)+1.d0)-1.d0))
i2 = ceiling(0.5d0*(dsqrt(dble(shiftl(i1,3)+1))-1.d0))
l(1) = ceiling(0.5d0*(dsqrt(dble(shiftl(i2,3)+1))-1.d0))
i3 = i1 - shiftr(i2*i2-i2,1)
k(1) = ceiling(0.5d0*(dsqrt(8.d0*dble(i3)+1.d0)-1.d0))
k(1) = ceiling(0.5d0*(dsqrt(dble(shiftl(i3,3)+1))-1.d0))
j(1) = int(i2 - shiftr(l(1)*l(1)-l(1),1),4)
i(1) = int(i3 - shiftr(k(1)*k(1)-k(1),1),4)
@ -95,16 +110,18 @@ subroutine two_e_integrals_index_reverse(i,j,k,l,i1)
endif
enddo
enddo
do ii=1,8
if (i(ii) /= 0) then
call two_e_integrals_index(i(ii),j(ii),k(ii),l(ii),i2)
if (i1 /= i2) then
print *, i1, i2
print *, i(ii), j(ii), k(ii), l(ii)
stop 'two_e_integrals_index_reverse failed'
endif
endif
enddo
! This has been tested with up to 1000 AOs, and all the reverse indices are
! correct ! We can remove the test
! do ii=1,8
! if (i(ii) /= 0) then
! call two_e_integrals_index(i(ii),j(ii),k(ii),l(ii),i2)
! if (i1 /= i2) then
! print *, i1, i2
! print *, i(ii), j(ii), k(ii), l(ii)
! stop 'two_e_integrals_index_reverse failed'
! endif
! endif
! enddo
end
@ -196,6 +213,7 @@ subroutine get_ao_two_e_integrals(j,k,l,sze,out_val)
BEGIN_DOC
! Gets multiple AO bi-electronic integral from the AO map .
! All i are retrieved for j,k,l fixed.
! physicist convention : <ij|kl>
END_DOC
implicit none
integer, intent(in) :: j,k,l, sze

14
src/aux_quantities/EZFIO.cfg
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@ -24,3 +24,17 @@ type: double precision
size: (mo_basis.mo_num,mo_basis.mo_num,determinants.n_states)
[data_one_e_dm_alpha_ao]
interface: ezfio, provider
doc: Alpha one body density matrix on the |AO| basis computed with the wave function
type: double precision
size: (ao_basis.ao_num,ao_basis.ao_num,determinants.n_states)
[data_one_e_dm_beta_ao]
interface: ezfio, provider
doc: Beta one body density matrix on the |AO| basis computed with the wave function
type: double precision
size: (ao_basis.ao_num,ao_basis.ao_num,determinants.n_states)

26
src/bitmask/bitmasks.irp.f
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@ -466,35 +466,17 @@ END_PROVIDER
BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask, (N_int,2)]
&BEGIN_PROVIDER [ integer, n_core_inact_act_orb ]
implicit none
BEGIN_DOC
! Reunion of the core, inactive and active bitmasks
END_DOC
integer :: i,j
n_core_inact_act_orb = 0
do i = 1, N_int
reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),cas_bitmask(i,1,1))
reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,2,1))
n_core_inact_act_orb +=popcnt(reunion_of_core_inact_act_bitmask(i,1))
reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),act_bitmask(i,1))
reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),act_bitmask(i,2))
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, list_core_inact_act, (n_core_inact_act_orb)]
&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (mo_num)]
implicit none
integer :: occ_inact(N_int*bit_kind_size)
integer :: itest,i
occ_inact = 0
call bitstring_to_list(reunion_of_core_inact_act_bitmask(1,1), occ_inact(1), itest, N_int)
list_inact_reverse = 0
do i = 1, n_core_inact_act_orb
list_core_inact_act(i) = occ_inact(i)
list_core_inact_act_reverse(occ_inact(i)) = i
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)]
@ -563,8 +545,8 @@ END_PROVIDER
END_DOC
integer :: i,j
do i = 1, N_int
reunion_of_cas_inact_bitmask(i,1) = ior(cas_bitmask(i,1,1),inact_bitmask(i,1))
reunion_of_cas_inact_bitmask(i,2) = ior(cas_bitmask(i,2,1),inact_bitmask(i,2))
reunion_of_cas_inact_bitmask(i,1) = ior(act_bitmask(i,1),inact_bitmask(i,1))
reunion_of_cas_inact_bitmask(i,2) = ior(act_bitmask(i,2),inact_bitmask(i,2))
enddo
END_PROVIDER

50
src/bitmask/core_inact_act_virt.irp.f
View File

@ -194,3 +194,53 @@ END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [integer, n_inact_act_orb ]
implicit none
n_inact_act_orb = (n_inact_orb+n_act_orb)
END_PROVIDER
BEGIN_PROVIDER [integer, list_inact_act, (n_inact_act_orb)]
integer :: i,itmp
itmp = 0
do i = 1, n_inact_orb
itmp += 1
list_inact_act(itmp) = list_inact(i)
enddo
do i = 1, n_act_orb
itmp += 1
list_inact_act(itmp) = list_act(i)
enddo
END_PROVIDER
BEGIN_PROVIDER [integer, n_core_inact_act_orb ]
implicit none
n_core_inact_act_orb = (n_core_orb + n_inact_orb + n_act_orb)
END_PROVIDER
BEGIN_PROVIDER [integer, list_core_inact_act, (n_core_inact_act_orb)]
&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (n_core_inact_act_orb)]
integer :: i,itmp
itmp = 0
do i = 1, n_core_orb
itmp += 1
list_core_inact_act(itmp) = list_core(i)
enddo
do i = 1, n_inact_orb
itmp += 1
list_core_inact_act(itmp) = list_inact(i)
enddo
do i = 1, n_act_orb
itmp += 1
list_core_inact_act(itmp) = list_act(i)
enddo
integer :: occ_inact(N_int*bit_kind_size)
occ_inact = 0
call bitstring_to_list(reunion_of_core_inact_act_bitmask(1,1), occ_inact(1), itest, N_int)
list_inact_reverse = 0
do i = 1, n_core_inact_act_orb
list_core_inact_act_reverse(occ_inact(i)) = i
enddo
END_PROVIDER

8
src/cipsi/pt2_stoch_routines.irp.f
View File

@ -333,6 +333,14 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
pt2(k) = 0.d0
enddo
! Adjust PT2 weights for next selection
double precision :: pt2_avg
pt2_avg = sum(pt2) / dble(N_states)
do k=1,N_states
pt2_match_weight(k) *= (pt2(k)/pt2_avg)**2
enddo
SOFT_TOUCH pt2_match_weight
end subroutine

16
src/cipsi/selection.irp.f
View File

@ -1,11 +1,20 @@
use bitmasks
BEGIN_PROVIDER [ double precision, pt2_match_weight, (N_states) ]
implicit none
BEGIN_DOC
! Weights adjusted along the selection to make the PT2 contributions
! of each state coincide.
END_DOC
pt2_match_weight = 1.d0
END_PROVIDER
BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
implicit none
BEGIN_DOC
! Weights used in the selection criterion
END_DOC
selection_weight(1:N_states) = c0_weight(1:N_states)
selection_weight(1:N_states) = c0_weight(1:N_states) * pt2_match_weight(1:N_states)
END_PROVIDER
@ -618,6 +627,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
sum_e_pert = sum_e_pert + e_pert * selection_weight(istate)
! endif
end do
if(pseudo_sym)then
if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
sum_e_pert = 10.d0
endif
endif
if(sum_e_pert <= buf%mini) then
call add_to_selection_buffer(buf, det, sum_e_pert)

8
src/cipsi/zmq_selection.irp.f
View File

@ -131,6 +131,14 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
norm(k) = norm(k) * f(k)
enddo
! Adjust PT2 weights for next selection
double precision :: pt2_avg
pt2_avg = sum(pt2) / dble(N_states)
do k=1,N_states
pt2_match_weight(k) *= (pt2(k)/pt2_avg)**2
enddo
SOFT_TOUCH pt2_match_weight
end subroutine

6
src/cis/cis.irp.f
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@ -57,7 +57,11 @@ subroutine run
implicit none
integer :: i
call H_apply_cis
if(pseudo_sym)then
call H_apply_cis_sym
else
call H_apply_cis
endif
print *, 'N_det = ', N_det
print*,'******************************'
print *, 'Energies of the states:'

5
src/cis/h_apply.irp.f
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@ -5,5 +5,10 @@ BEGIN_SHELL [ /usr/bin/env python2 ]
from generate_h_apply import H_apply
H = H_apply("cis",do_double_exc=False)
print H
H = H_apply("cis_sym",do_double_exc=False)
H.filter_only_connected_to_hf()
print H
END_SHELL

6
src/cisd/cisd.irp.f
View File

@ -53,7 +53,11 @@ subroutine run
implicit none
integer :: i
call H_apply_cisd
if(pseudo_sym)then
call H_apply_cisd_sym
else
call H_apply_cisd
endif
print *, 'N_det = ', N_det
print*,'******************************'
print *, 'Energies of the states:'

4
src/cisd/h_apply.irp.f
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@ -5,5 +5,9 @@ BEGIN_SHELL [ /usr/bin/env python2 ]
from generate_h_apply import H_apply
H = H_apply("cisd",do_double_exc=True)
print H
H = H_apply("cisd_sym",do_double_exc=True)
H.filter_only_connected_to_hf()
print H
END_SHELL

2
src/davidson/diagonalization_hs2_dressed.irp.f
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@ -157,7 +157,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, y_s, S_d, h, lambda
if (N_st_diag*3 > sze) then
print *, 'error in Davidson :'
print *, 'Increase n_det_max_jacobi to ', N_st_diag*3
print *, 'Increase n_det_max_full to ', N_st_diag*3
stop -1
endif

30
src/density_for_dft/density_for_dft.irp.f
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@ -9,6 +9,8 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_alpha_for_dft, (mo_num,mo_num, N_s
one_e_dm_mo_alpha_for_dft = data_one_e_dm_alpha_mo + damping_for_rs_dft * delta_alpha
else if (density_for_dft .EQ. "input_density")then
one_e_dm_mo_alpha_for_dft = data_one_e_dm_alpha_mo
else if (density_for_dft .EQ. "input_density_ao")then
call ao_to_mo(data_one_e_dm_alpha_mo,size(data_one_e_dm_alpha_mo,1),one_e_dm_mo_alpha_for_dft,size(one_e_dm_mo_alpha_for_dft,1))
else if (density_for_dft .EQ. "WFT")then
provide mo_coef
one_e_dm_mo_alpha_for_dft = one_e_dm_mo_alpha
@ -58,6 +60,8 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_st
one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo + damping_for_rs_dft * delta_beta
else if (density_for_dft .EQ. "input_density")then
one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo
else if (density_for_dft .EQ. "input_density_ao")then
call ao_to_mo(data_one_e_dm_beta_mo,size(data_one_e_dm_beta_mo,1),one_e_dm_mo_beta_for_dft,size(one_e_dm_mo_beta_for_dft,1))
else if (density_for_dft .EQ. "WFT")then
provide mo_coef
one_e_dm_mo_beta_for_dft = one_e_dm_mo_beta
@ -119,16 +123,22 @@ END_PROVIDER
one_e_dm_alpha_ao_for_dft = 0.d0
one_e_dm_beta_ao_for_dft = 0.d0
do istate = 1, N_states
call mo_to_ao_no_overlap( one_e_dm_mo_alpha_for_dft(1,1,istate), &
size(one_e_dm_mo_alpha_for_dft,1), &
one_e_dm_alpha_ao_for_dft(1,1,istate), &
size(one_e_dm_alpha_ao_for_dft,1) )
call mo_to_ao_no_overlap( one_e_dm_mo_beta_for_dft(1,1,istate), &
size(one_e_dm_mo_beta_for_dft,1), &
one_e_dm_beta_ao_for_dft(1,1,istate), &
size(one_e_dm_beta_ao_for_dft,1) )
enddo
if (density_for_dft .EQ. "input_density_ao")then
one_e_dm_alpha_ao_for_dft = data_one_e_dm_alpha_ao
one_e_dm_beta_ao_for_dft = data_one_e_dm_beta_ao
else
do istate = 1, N_states
call mo_to_ao_no_overlap( one_e_dm_mo_alpha_for_dft(1,1,istate), &
size(one_e_dm_mo_alpha_for_dft,1), &
one_e_dm_alpha_ao_for_dft(1,1,istate), &
size(one_e_dm_alpha_ao_for_dft,1) )
call mo_to_ao_no_overlap( one_e_dm_mo_beta_for_dft(1,1,istate), &
size(one_e_dm_mo_beta_for_dft,1), &
one_e_dm_beta_ao_for_dft(1,1,istate), &
size(one_e_dm_beta_ao_for_dft,1) )
enddo
endif
END_PROVIDER

13
src/determinants/EZFIO.cfg
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@ -89,3 +89,16 @@ doc: Weight of the states in state-average calculations.
interface: ezfio
size: (determinants.n_states)
[thresh_sym]
type: Threshold
doc: Thresholds to check if a determinant is connected with HF
interface: ezfio,provider,ocaml
default: 1.e-15
[pseudo_sym]
type: logical
doc: If |true|, discard any Slater determinants with an interaction smaller than thresh_sym with HF.
interface: ezfio,provider,ocaml
default: False

5
src/determinants/h_apply.template.f
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@ -150,6 +150,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
logical :: is_a_2h1p
logical :: is_a_2h
logical :: b_cycle
logical :: yes_no
check_double_excitation = .True.
iproc = iproc_in
@ -284,6 +285,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
$only_1h_double
$only_1p_double
$only_2h1p_double
$filter_only_connected_to_hf_double
key_idx += 1
do k=1,N_int
keys_out(k,1,key_idx) = key(k,1)
@ -339,6 +341,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
$only_1h_double
$only_1p_double
$only_2h1p_double
$filter_only_connected_to_hf_double
key_idx += 1
do k=1,N_int
keys_out(k,1,key_idx) = key(k,1)
@ -412,6 +415,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
logical :: is_a_1h
logical :: is_a_1p
logical :: is_a_2p
logical :: yes_no
do k=1,N_int
key_mask(k,1) = 0_bit_kind
@ -493,6 +497,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
$filter_only_1h1p_single
$filter_only_1h2p_single
$filter_only_2h2p_single
$filter_only_connected_to_hf_single
key_idx += 1
do k=1,N_int
keys_out(k,1,key_idx) = hole(k,1)

35
src/determinants/slater_rules.irp.f
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@ -2257,3 +2257,38 @@ subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij)
end
subroutine connected_to_hf(key_i,yes_no)
implicit none
use bitmasks
integer(bit_kind), intent(in) :: key_i(N_int,2)
logical , intent(out) :: yes_no
double precision :: hij,phase
integer :: exc(0:2,2,2)
integer :: degree
integer :: m,p
yes_no = .True.
call get_excitation_degree(ref_bitmask,key_i,degree,N_int)
if(degree == 2)then
call i_H_j(ref_bitmask,key_i,N_int,hij)
if(dabs(hij) .lt. thresh_sym)then
yes_no = .False.
endif
else if(degree == 1)then
call get_single_excitation(ref_bitmask,key_i,exc,phase,N_int)
! Single alpha
if (exc(0,1,1) == 1) then
m = exc(1,1,1)
p = exc(1,2,1)
! Single beta
else
m = exc(1,1,2)
p = exc(1,2,2)
endif
hij = mo_one_e_integrals(m,p)
if(dabs(hij) .lt. thresh_sym)then
yes_no = .False.
endif
else if(degree == 0)then
yes_no = .True.
endif
end

18
src/tools/rotate_mos.irp.f Normal file
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@ -0,0 +1,18 @@
program rotate_mos
implicit none
integer :: iorb,jorb
read(5,*)iorb,jorb
double precision, allocatable :: mo_coef_tmp(:,:)
allocate(mo_coef_tmp(ao_num,mo_num))
mo_coef_tmp = mo_coef
integer :: i,j
double precision :: dsqrt2_inv
dsqrt2_inv = 1.d0/dsqrt(2.d0)
do i = 1, ao_num
mo_coef(i,iorb) = dsqrt2_inv * ( mo_coef_tmp(i,iorb) + mo_coef_tmp(i,jorb) )
mo_coef(i,jorb) = dsqrt2_inv * ( mo_coef_tmp(i,iorb) - mo_coef_tmp(i,jorb) )
enddo
touch mo_coef
call save_mos
end

10
src/tools/save_one_e_dm.irp.f
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@ -1,15 +1,15 @@
program save_one_e_dm
implicit none
BEGIN_DOC
! Program that computes the one body density on the |MO| basis
! Program that computes the one body density on the |MO| and |AO| basis
! for $\alpha$ and $\beta$ electrons from the wave function
! stored in the |EZFIO| directory, and then saves it into the
! :ref:`module_aux_quantities`.
!
! Then, the global variable :option:`aux_quantities data_one_e_dm_alpha_mo`
! and :option:`aux_quantities data_one_e_dm_beta_mo` will automatically
! read this density in the next calculation. This can be used to perform
! damping on the density in |RSDFT| calculations (see
! and :option:`aux_quantities data_one_e_dm_beta_mo` (and the corresponding for |AO|)
! will automatically ! read this density in the next calculation.
! This can be used to perform damping on the density in |RSDFT| calculations (see
! :ref:`module_density_for_dft`).
END_DOC
read_wf = .True.
@ -25,4 +25,6 @@ subroutine routine_save_one_e_dm
END_DOC
call ezfio_set_aux_quantities_data_one_e_dm_alpha_mo(one_e_dm_mo_alpha)
call ezfio_set_aux_quantities_data_one_e_dm_beta_mo(one_e_dm_mo_beta)
call ezfio_set_aux_quantities_data_one_e_dm_alpha_ao(one_e_dm_ao_alpha)
call ezfio_set_aux_quantities_data_one_e_dm_beta_ao(one_e_dm_ao_beta)
end