mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-30 10:18:07 +01:00
commit
1d33bd119b
@ -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
79
bin/qp_set_frozen_large_core
Executable file
@ -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
3
configure
vendored
@ -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
|
||||
|
BIN
data/qp2.png
BIN
data/qp2.png
Binary file not shown.
Before Width: | Height: | Size: 40 KiB After Width: | Height: | Size: 5.9 MiB |
1
etc/.gitignore
vendored
1
etc/.gitignore
vendored
@ -1 +1,2 @@
|
||||
00.qp_root
|
||||
local.rc
|
||||
|
@ -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
|
||||
|
||||
|
||||
|
@ -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
|
||||
;;
|
||||
|
||||
|
@ -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.")
|
||||
;;
|
||||
|
@ -4,6 +4,7 @@ type t =
|
||||
| Natural
|
||||
| Localized
|
||||
| Orthonormalized
|
||||
| MCSCF
|
||||
| None
|
||||
[@@deriving sexp]
|
||||
|
||||
|
@ -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
|
||||
|
@ -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:
|
||||
|
@ -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
|
||||
|
@ -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)
|
||||
|
||||
|
||||
|
@ -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
|
||||
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
||||
|
||||
|
@ -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)
|
||||
|
@ -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
|
||||
|
||||
|
||||
|
@ -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:'
|
||||
|
@ -5,5 +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
|
||||
|
||||
|
@ -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:'
|
||||
|
@ -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
|
||||
|
||||
|
@ -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
|
||||
|
||||
|
@ -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
|
||||
|
||||
|
@ -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
|
||||
|
||||
|
@ -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)
|
||||
|
@ -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
18
src/tools/rotate_mos.irp.f
Normal file
@ -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
|
@ -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
|
||||
|
Loading…
Reference in New Issue
Block a user