mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-29 20:23:40 +02:00
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
This commit is contained in:
commit
da51f0960b
@ -13,10 +13,11 @@ zero.
|
|||||||
|
|
||||||
|
|
||||||
Usage:
|
Usage:
|
||||||
qp_set_frozen_core [-q|--query] EZFIO_DIR
|
qp_set_frozen_core [-q|--query] [-l|--large] EZFIO_DIR
|
||||||
|
|
||||||
Options:
|
Options:
|
||||||
-q --query Prints in the standard output the number of frozen MOs
|
-q --query Prints in the standard output the number of frozen MOs
|
||||||
|
-l --large Use a large core
|
||||||
|
|
||||||
"""
|
"""
|
||||||
|
|
||||||
@ -46,7 +47,34 @@ def main(arguments):
|
|||||||
except:
|
except:
|
||||||
do_pseudo = False
|
do_pseudo = False
|
||||||
|
|
||||||
|
large = 0
|
||||||
|
small = 1
|
||||||
|
|
||||||
|
size = small
|
||||||
|
if arguments["--large"]:
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||||||
|
size = large
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||||||
|
|
||||||
if not do_pseudo:
|
if not do_pseudo:
|
||||||
|
|
||||||
|
if size == large:
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||||||
|
for charge in ezfio.nuclei_nucl_charge:
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||||||
|
if charge <= 2:
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||||||
|
pass
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||||||
|
elif charge <= 10:
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||||||
|
n_frozen += 1
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||||||
|
elif charge <= 18:
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||||||
|
n_frozen += 5
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||||||
|
elif charge <= 36:
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||||||
|
n_frozen += 9
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||||||
|
elif charge <= 54:
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|
n_frozen += 18
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|
elif charge <= 86:
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||||||
|
n_frozen += 27
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||||||
|
elif charge <= 118:
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||||||
|
n_frozen += 43
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||||||
|
|
||||||
|
if size == small:
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||||||
|
|
||||||
for charge in ezfio.nuclei_nucl_charge:
|
for charge in ezfio.nuclei_nucl_charge:
|
||||||
if charge < 5:
|
if charge < 5:
|
||||||
pass
|
pass
|
||||||
@ -54,8 +82,12 @@ def main(arguments):
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|||||||
n_frozen += 1
|
n_frozen += 1
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||||||
elif charge < 31:
|
elif charge < 31:
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n_frozen += 5
|
n_frozen += 5
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else:
|
elif charge < 49:
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n_frozen += 9
|
n_frozen += 9
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||||||
|
elif charge < 81:
|
||||||
|
n_frozen += 18
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||||||
|
elif charge < 113:
|
||||||
|
n_frozen += 27
|
||||||
|
|
||||||
mo_num = ezfio.mo_basis_mo_num
|
mo_num = ezfio.mo_basis_mo_num
|
||||||
|
|
||||||
@ -65,10 +97,10 @@ def main(arguments):
|
|||||||
|
|
||||||
if n_frozen == 0:
|
if n_frozen == 0:
|
||||||
os.system("""qp_set_mo_class -a "[1-%d]" %s""" %
|
os.system("""qp_set_mo_class -a "[1-%d]" %s""" %
|
||||||
(mo_num, sys.argv[1]))
|
(mo_num, filename))
|
||||||
else:
|
else:
|
||||||
os.system("""qp_set_mo_class -c "[1-%d]" -a "[%d-%d]" %s""" %
|
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))
|
||||||
|
|
||||||
|
|
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|
|
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|
3
configure
vendored
3
configure
vendored
@ -290,8 +290,7 @@ EOF
|
|||||||
| sh \${QP_ROOT}/external/opam_installer.sh
|
| sh \${QP_ROOT}/external/opam_installer.sh
|
||||||
rm \${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
|
source \${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
|
||||||
\${QP_ROOT}/bin/opam init --disable-sandboxing --verbose \
|
\${QP_ROOT}/bin/opam init --disable-sandboxing --verbose --yes
|
||||||
--yes
|
|
||||||
eval \$(\${QP_ROOT}/bin/opam env)
|
eval \$(\${QP_ROOT}/bin/opam env)
|
||||||
opam install -y \${OCAML_PACKAGES} || exit 1
|
opam install -y \${OCAML_PACKAGES} || exit 1
|
||||||
EOF
|
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
|
00.qp_root
|
||||||
|
local.rc
|
||||||
|
@ -16,6 +16,7 @@
|
|||||||
# export OMP_NUM_THREADS=16
|
# export OMP_NUM_THREADS=16
|
||||||
|
|
||||||
# Name of the network interface to be chosen
|
# Name of the network interface to be chosen
|
||||||
export QP_NIC=lo
|
# export QP_NIC=lo
|
||||||
|
# export QP_NIC=ib0
|
||||||
|
|
||||||
|
|
||||||
|
@ -84,7 +84,7 @@ end = struct
|
|||||||
let n_det_old =
|
let n_det_old =
|
||||||
Ezfio.get_determinants_n_det ()
|
Ezfio.get_determinants_n_det ()
|
||||||
in
|
in
|
||||||
min n_det_old (Det_number.to_int n)
|
Det_number.to_int n
|
||||||
|> Ezfio.set_determinants_n_det
|
|> Ezfio.set_determinants_n_det
|
||||||
;;
|
;;
|
||||||
|
|
||||||
|
@ -2,9 +2,6 @@ open Qptypes
|
|||||||
open Element
|
open Element
|
||||||
|
|
||||||
let () =
|
let () =
|
||||||
let indices =
|
|
||||||
Array.init 78 (fun i -> i)
|
|
||||||
in
|
|
||||||
let out_channel =
|
let out_channel =
|
||||||
open_out (Qpackage.root ^ "/data/list_element.txt")
|
open_out (Qpackage.root ^ "/data/list_element.txt")
|
||||||
in
|
in
|
||||||
|
@ -207,61 +207,61 @@ class H_apply(object):
|
|||||||
def filter_only_2h(self):
|
def filter_only_2h(self):
|
||||||
self["only_2h_single"] = """
|
self["only_2h_single"] = """
|
||||||
! ! DIR$ FORCEINLINE
|
! ! DIR$ FORCEINLINE
|
||||||
if (is_a_2h(hole).eqv. .False.) cycle
|
if (.not.is_a_2h(hole)) cycle
|
||||||
"""
|
"""
|
||||||
self["only_2h_double"] = """
|
self["only_2h_double"] = """
|
||||||
! ! DIR$ FORCEINLINE
|
! ! DIR$ FORCEINLINE
|
||||||
if ( is_a_2h(key).eqv. .False. )cycle
|
if (.not.is_a_2h(key))cycle
|
||||||
"""
|
"""
|
||||||
|
|
||||||
def filter_only_1h(self):
|
def filter_only_1h(self):
|
||||||
self["only_1h_single"] = """
|
self["only_1h_single"] = """
|
||||||
! ! DIR$ FORCEINLINE
|
! ! DIR$ FORCEINLINE
|
||||||
if (is_a_1h(hole) .eqv. .False.) cycle
|
if (.not.is_a_1h(hole)) cycle
|
||||||
"""
|
"""
|
||||||
self["only_1h_double"] = """
|
self["only_1h_double"] = """
|
||||||
! ! DIR$ FORCEINLINE
|
! ! DIR$ FORCEINLINE
|
||||||
if (is_a_1h(key) .eqv. .False.) cycle
|
if (.not.is_a_1h(key) ) cycle
|
||||||
"""
|
"""
|
||||||
|
|
||||||
def filter_only_1p(self):
|
def filter_only_1p(self):
|
||||||
self["only_1p_single"] = """
|
self["only_1p_single"] = """
|
||||||
! ! DIR$ FORCEINLINE
|
! ! DIR$ FORCEINLINE
|
||||||
if ( is_a_1p(hole) .eqv. .False.) cycle
|
if (.not. is_a_1p(hole) ) cycle
|
||||||
"""
|
"""
|
||||||
self["only_1p_double"] = """
|
self["only_1p_double"] = """
|
||||||
! ! DIR$ FORCEINLINE
|
! ! DIR$ FORCEINLINE
|
||||||
if ( is_a_1p(key) .eqv. .False.) cycle
|
if (.not. is_a_1p(key) ) cycle
|
||||||
"""
|
"""
|
||||||
|
|
||||||
def filter_only_2h1p(self):
|
def filter_only_2h1p(self):
|
||||||
self["only_2h1p_single"] = """
|
self["only_2h1p_single"] = """
|
||||||
! ! DIR$ FORCEINLINE
|
! ! DIR$ FORCEINLINE
|
||||||
if ( is_a_2h1p(hole) .eqv. .False.) cycle
|
if (.not. is_a_2h1p(hole) ) cycle
|
||||||
"""
|
"""
|
||||||
self["only_2h1p_double"] = """
|
self["only_2h1p_double"] = """
|
||||||
! ! DIR$ FORCEINLINE
|
! ! DIR$ FORCEINLINE
|
||||||
if (is_a_2h1p(key) .eqv. .False.) cycle
|
if (.not.is_a_2h1p(key) ) cycle
|
||||||
"""
|
"""
|
||||||
|
|
||||||
|
|
||||||
def filter_only_2p(self):
|
def filter_only_2p(self):
|
||||||
self["only_2p_single"] = """
|
self["only_2p_single"] = """
|
||||||
! ! DIR$ FORCEINLINE
|
! ! DIR$ FORCEINLINE
|
||||||
if (is_a_2p(hole).eqv. .False.) cycle
|
if (.not.is_a_2p(hole)) cycle
|
||||||
"""
|
"""
|
||||||
self["only_2p_double"] = """
|
self["only_2p_double"] = """
|
||||||
! ! DIR$ FORCEINLINE
|
! ! DIR$ FORCEINLINE
|
||||||
if (is_a_2p(key).eqv. .False.) cycle
|
if (.not.is_a_2p(key)) cycle
|
||||||
"""
|
"""
|
||||||
|
|
||||||
|
|
||||||
def filter_only_1h1p(self):
|
def filter_only_1h1p(self):
|
||||||
self["filter_only_1h1p_single"] = """
|
self["filter_only_1h1p_single"] = """
|
||||||
if (is_a_1h1p(hole).eqv..False.) cycle
|
if (.not.is_a_1h1p(hole)) cycle
|
||||||
"""
|
"""
|
||||||
self["filter_only_1h1p_double"] = """
|
self["filter_only_1h1p_double"] = """
|
||||||
if (is_a_1h1p(key).eqv..False.) cycle
|
if (.not.is_a_1h1p(key)) cycle
|
||||||
"""
|
"""
|
||||||
|
|
||||||
|
|
||||||
@ -269,22 +269,22 @@ class H_apply(object):
|
|||||||
def filter_only_2h2p(self):
|
def filter_only_2h2p(self):
|
||||||
self["filter_only_2h2p_single"] = """
|
self["filter_only_2h2p_single"] = """
|
||||||
! ! DIR$ FORCEINLINE
|
! ! 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"] = """
|
self["filter_only_2h2p_double"] = """
|
||||||
! ! DIR$ FORCEINLINE
|
! ! 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):
|
def filter_only_1h2p(self):
|
||||||
self["filter_only_1h2p_single"] = """
|
self["filter_only_1h2p_single"] = """
|
||||||
! ! DIR$ FORCEINLINE
|
! ! DIR$ FORCEINLINE
|
||||||
if (is_a_1h2p(hole).eqv..False.) cycle
|
if (.not.is_a_1h2p(hole)) cycle
|
||||||
"""
|
"""
|
||||||
self["filter_only_1h2p_double"] = """
|
self["filter_only_1h2p_double"] = """
|
||||||
! ! DIR$ FORCEINLINE
|
! ! DIR$ FORCEINLINE
|
||||||
if (is_a_1h2p(key).eqv..False.) cycle
|
if (.not.is_a_1h2p(key)) cycle
|
||||||
"""
|
"""
|
||||||
|
|
||||||
|
|
||||||
@ -299,11 +299,11 @@ class H_apply(object):
|
|||||||
def filter_only_connected_to_hf(self):
|
def filter_only_connected_to_hf(self):
|
||||||
self["filter_only_connected_to_hf_single"] = """
|
self["filter_only_connected_to_hf_single"] = """
|
||||||
call connected_to_hf(hole,yes_no)
|
call connected_to_hf(hole,yes_no)
|
||||||
if (yes_no.eqv..False.) cycle
|
if (.not.yes_no) cycle
|
||||||
"""
|
"""
|
||||||
self["filter_only_connected_to_hf_double"] = """
|
self["filter_only_connected_to_hf_double"] = """
|
||||||
call connected_to_hf(key,yes_no)
|
call connected_to_hf(key,yes_no)
|
||||||
if (yes_no.eqv..False.) cycle
|
if (.not.yes_no) cycle
|
||||||
"""
|
"""
|
||||||
|
|
||||||
|
|
||||||
|
@ -19,6 +19,10 @@ END_PROVIDER
|
|||||||
subroutine two_e_integrals_index(i,j,k,l,i1)
|
subroutine two_e_integrals_index(i,j,k,l,i1)
|
||||||
use map_module
|
use map_module
|
||||||
implicit none
|
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, intent(in) :: i,j,k,l
|
||||||
integer(key_kind), intent(out) :: i1
|
integer(key_kind), intent(out) :: i1
|
||||||
integer(key_kind) :: p,q,r,s,i2
|
integer(key_kind) :: p,q,r,s,i2
|
||||||
@ -36,14 +40,25 @@ end
|
|||||||
subroutine two_e_integrals_index_reverse(i,j,k,l,i1)
|
subroutine two_e_integrals_index_reverse(i,j,k,l,i1)
|
||||||
use map_module
|
use map_module
|
||||||
implicit none
|
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, intent(out) :: i(8),j(8),k(8),l(8)
|
||||||
integer(key_kind), intent(in) :: i1
|
integer(key_kind), intent(in) :: i1
|
||||||
integer(key_kind) :: i2,i3
|
integer(key_kind) :: i2,i3
|
||||||
i = 0
|
i = 0
|
||||||
i2 = ceiling(0.5d0*(dsqrt(8.d0*dble(i1)+1.d0)-1.d0))
|
i2 = ceiling(0.5d0*(dsqrt(dble(shiftl(i1,3)+1))-1.d0))
|
||||||
l(1) = ceiling(0.5d0*(dsqrt(8.d0*dble(i2)+1.d0)-1.d0))
|
l(1) = ceiling(0.5d0*(dsqrt(dble(shiftl(i2,3)+1))-1.d0))
|
||||||
i3 = i1 - shiftr(i2*i2-i2,1)
|
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)
|
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)
|
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
|
endif
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
do ii=1,8
|
! This has been tested with up to 1000 AOs, and all the reverse indices are
|
||||||
if (i(ii) /= 0) then
|
! correct ! We can remove the test
|
||||||
call two_e_integrals_index(i(ii),j(ii),k(ii),l(ii),i2)
|
! do ii=1,8
|
||||||
if (i1 /= i2) then
|
! if (i(ii) /= 0) then
|
||||||
print *, i1, i2
|
! call two_e_integrals_index(i(ii),j(ii),k(ii),l(ii),i2)
|
||||||
print *, i(ii), j(ii), k(ii), l(ii)
|
! if (i1 /= i2) then
|
||||||
stop 'two_e_integrals_index_reverse failed'
|
! print *, i1, i2
|
||||||
endif
|
! print *, i(ii), j(ii), k(ii), l(ii)
|
||||||
endif
|
! stop 'two_e_integrals_index_reverse failed'
|
||||||
enddo
|
! endif
|
||||||
|
! endif
|
||||||
|
! enddo
|
||||||
|
|
||||||
|
|
||||||
end
|
end
|
||||||
@ -262,6 +279,100 @@ subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_z
|
|||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out_val_index,non_zero_int)
|
||||||
|
use map_module
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Gets multiple AO bi-electronic integral from the AO map .
|
||||||
|
! All non-zero i are retrieved for j,k,l fixed.
|
||||||
|
END_DOC
|
||||||
|
double precision, intent(in) :: thresh
|
||||||
|
integer, intent(in) :: j,l, sze,sze_max
|
||||||
|
real(integral_kind), intent(out) :: out_val(sze_max)
|
||||||
|
integer, intent(out) :: out_val_index(2,sze_max),non_zero_int
|
||||||
|
|
||||||
|
integer :: i,k
|
||||||
|
integer(key_kind) :: hash
|
||||||
|
double precision :: tmp
|
||||||
|
|
||||||
|
PROVIDE ao_two_e_integrals_in_map
|
||||||
|
non_zero_int = 0
|
||||||
|
if (ao_overlap_abs(j,l) < thresh) then
|
||||||
|
out_val = 0.d0
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
|
non_zero_int = 0
|
||||||
|
do k = 1, sze
|
||||||
|
do i = 1, sze
|
||||||
|
integer, external :: ao_l4
|
||||||
|
double precision, external :: ao_two_e_integral
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
|
||||||
|
cycle
|
||||||
|
endif
|
||||||
|
call two_e_integrals_index(i,j,k,l,hash)
|
||||||
|
call map_get(ao_integrals_map, hash,tmp)
|
||||||
|
if (dabs(tmp) < thresh ) cycle
|
||||||
|
non_zero_int = non_zero_int+1
|
||||||
|
out_val_index(1,non_zero_int) = i
|
||||||
|
out_val_index(2,non_zero_int) = k
|
||||||
|
out_val(non_zero_int) = tmp
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,sze_max,out_val,out_val_index,non_zero_int)
|
||||||
|
use map_module
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Gets multiple AO two-electron integrals from the AO map .
|
||||||
|
! All non-zero i are retrieved for j,k,l fixed.
|
||||||
|
END_DOC
|
||||||
|
double precision, intent(in) :: thresh
|
||||||
|
integer, intent(in) :: sze_max
|
||||||
|
integer, intent(in) :: j,l, n_list,list(2,sze_max)
|
||||||
|
real(integral_kind), intent(out) :: out_val(sze_max)
|
||||||
|
integer, intent(out) :: out_val_index(2,sze_max),non_zero_int
|
||||||
|
|
||||||
|
integer :: i,k
|
||||||
|
integer(key_kind) :: hash
|
||||||
|
double precision :: tmp
|
||||||
|
|
||||||
|
PROVIDE ao_two_e_integrals_in_map
|
||||||
|
non_zero_int = 0
|
||||||
|
if (ao_overlap_abs(j,l) < thresh) then
|
||||||
|
out_val = 0.d0
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
|
non_zero_int = 0
|
||||||
|
integer :: kk
|
||||||
|
do kk = 1, n_list
|
||||||
|
k = list(1,kk)
|
||||||
|
i = list(2,kk)
|
||||||
|
integer, external :: ao_l4
|
||||||
|
double precision, external :: ao_two_e_integral
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
|
||||||
|
cycle
|
||||||
|
endif
|
||||||
|
call two_e_integrals_index(i,j,k,l,hash)
|
||||||
|
call map_get(ao_integrals_map, hash,tmp)
|
||||||
|
if (dabs(tmp) < thresh ) cycle
|
||||||
|
non_zero_int = non_zero_int+1
|
||||||
|
out_val_index(1,non_zero_int) = i
|
||||||
|
out_val_index(2,non_zero_int) = k
|
||||||
|
out_val(non_zero_int) = tmp
|
||||||
|
enddo
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
function get_ao_map_size()
|
function get_ao_map_size()
|
||||||
implicit none
|
implicit none
|
||||||
integer (map_size_kind) :: get_ao_map_size
|
integer (map_size_kind) :: get_ao_map_size
|
||||||
|
@ -8,3 +8,9 @@ default: 2
|
|||||||
type: integer
|
type: integer
|
||||||
doc: Total number of grid points
|
doc: Total number of grid points
|
||||||
interface: ezfio
|
interface: ezfio
|
||||||
|
|
||||||
|
[thresh_grid]
|
||||||
|
type: double precision
|
||||||
|
doc: threshold on the weight of a given grid point
|
||||||
|
interface: ezfio,provider,ocaml
|
||||||
|
default: 1.e-20
|
||||||
|
53
src/becke_numerical_grid/grid_becke_per_atom.irp.f
Normal file
53
src/becke_numerical_grid/grid_becke_per_atom.irp.f
Normal file
@ -0,0 +1,53 @@
|
|||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [integer, n_pts_per_atom, (nucl_num)]
|
||||||
|
&BEGIN_PROVIDER [integer, n_pts_max_per_atom]
|
||||||
|
BEGIN_DOC
|
||||||
|
! Number of points which are non zero
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k,l
|
||||||
|
n_pts_per_atom = 0
|
||||||
|
do j = 1, nucl_num
|
||||||
|
do i = 1, n_points_radial_grid -1
|
||||||
|
do k = 1, n_points_integration_angular
|
||||||
|
if(dabs(final_weight_at_r(k,i,j)) < thresh_grid)then
|
||||||
|
cycle
|
||||||
|
endif
|
||||||
|
n_pts_per_atom(j) += 1
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
n_pts_max_per_atom = maxval(n_pts_per_atom)
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, final_grid_points_per_atom, (3,n_pts_max_per_atom,nucl_num)]
|
||||||
|
&BEGIN_PROVIDER [double precision, final_weight_at_r_vector_per_atom, (n_pts_max_per_atom,nucl_num) ]
|
||||||
|
&BEGIN_PROVIDER [integer, index_final_points_per_atom, (3,n_pts_max_per_atom,nucl_num) ]
|
||||||
|
&BEGIN_PROVIDER [integer, index_final_points_per_atom_reverse, (n_points_integration_angular,n_points_radial_grid,nucl_num) ]
|
||||||
|
implicit none
|
||||||
|
integer :: i,j,k,l,i_count(nucl_num)
|
||||||
|
double precision :: r(3)
|
||||||
|
i_count = 0
|
||||||
|
do j = 1, nucl_num
|
||||||
|
do i = 1, n_points_radial_grid -1
|
||||||
|
do k = 1, n_points_integration_angular
|
||||||
|
if(dabs(final_weight_at_r(k,i,j)) < thresh_grid)then
|
||||||
|
cycle
|
||||||
|
endif
|
||||||
|
i_count(j) += 1
|
||||||
|
final_grid_points_per_atom(1,i_count(j),j) = grid_points_per_atom(1,k,i,j)
|
||||||
|
final_grid_points_per_atom(2,i_count(j),j) = grid_points_per_atom(2,k,i,j)
|
||||||
|
final_grid_points_per_atom(3,i_count(j),j) = grid_points_per_atom(3,k,i,j)
|
||||||
|
final_weight_at_r_vector_per_atom(i_count(j),j) = final_weight_at_r(k,i,j)
|
||||||
|
index_final_points_per_atom(1,i_count(j),j) = k
|
||||||
|
index_final_points_per_atom(2,i_count(j),j) = i
|
||||||
|
index_final_points_per_atom(3,i_count(j),j) = j
|
||||||
|
index_final_points_per_atom_reverse(k,i,j) = i_count(j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
END_PROVIDER
|
@ -8,9 +8,9 @@ BEGIN_PROVIDER [integer, n_points_final_grid]
|
|||||||
do j = 1, nucl_num
|
do j = 1, nucl_num
|
||||||
do i = 1, n_points_radial_grid -1
|
do i = 1, n_points_radial_grid -1
|
||||||
do k = 1, n_points_integration_angular
|
do k = 1, n_points_integration_angular
|
||||||
! if(dabs(final_weight_at_r(k,i,j)) < 1.d-30)then
|
if(dabs(final_weight_at_r(k,i,j)) < tresh_grid)then
|
||||||
! cycle
|
cycle
|
||||||
! endif
|
endif
|
||||||
n_points_final_grid += 1
|
n_points_final_grid += 1
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -39,9 +39,9 @@ END_PROVIDER
|
|||||||
do j = 1, nucl_num
|
do j = 1, nucl_num
|
||||||
do i = 1, n_points_radial_grid -1
|
do i = 1, n_points_radial_grid -1
|
||||||
do k = 1, n_points_integration_angular
|
do k = 1, n_points_integration_angular
|
||||||
!if(dabs(final_weight_at_r(k,i,j)) < 1.d-30)then
|
if(dabs(final_weight_at_r(k,i,j)) < thresh_grid)then
|
||||||
! cycle
|
cycle
|
||||||
!endif
|
endif
|
||||||
i_count += 1
|
i_count += 1
|
||||||
final_grid_points(1,i_count) = grid_points_per_atom(1,k,i,j)
|
final_grid_points(1,i_count) = grid_points_per_atom(1,k,i,j)
|
||||||
final_grid_points(2,i_count) = grid_points_per_atom(2,k,i,j)
|
final_grid_points(2,i_count) = grid_points_per_atom(2,k,i,j)
|
||||||
|
@ -194,13 +194,13 @@ END_PROVIDER
|
|||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [integer, n_inact_act ]
|
BEGIN_PROVIDER [integer, n_inact_act_orb ]
|
||||||
implicit none
|
implicit none
|
||||||
n_inact_act = (n_inact_orb+n_act_orb)
|
n_inact_act_orb = (n_inact_orb+n_act_orb)
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [integer, list_inact_act, (n_inact_act)]
|
BEGIN_PROVIDER [integer, list_inact_act, (n_inact_act_orb)]
|
||||||
integer :: i,itmp
|
integer :: i,itmp
|
||||||
itmp = 0
|
itmp = 0
|
||||||
do i = 1, n_inact_orb
|
do i = 1, n_inact_orb
|
||||||
|
@ -333,6 +333,14 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
|
|||||||
pt2(k) = 0.d0
|
pt2(k) = 0.d0
|
||||||
enddo
|
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
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
@ -1,11 +1,20 @@
|
|||||||
use bitmasks
|
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) ]
|
BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Weights used in the selection criterion
|
! Weights used in the selection criterion
|
||||||
END_DOC
|
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
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
@ -131,6 +131,14 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
|
|||||||
norm(k) = norm(k) * f(k)
|
norm(k) = norm(k) * f(k)
|
||||||
enddo
|
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
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
@ -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 : $IRP_ALIGN :: U, W, S, y, y_s, S_d, h, lambda
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, y_s, S_d, h, lambda
|
||||||
if (N_st_diag*3 > sze) then
|
if (N_st_diag*3 > sze) then
|
||||||
print *, 'error in Davidson :'
|
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
|
stop -1
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
@ -121,3 +121,26 @@
|
|||||||
enddo
|
enddo
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER[double precision, aos_in_r_array_per_atom, (ao_num,n_pts_max_per_atom,nucl_num)]
|
||||||
|
&BEGIN_PROVIDER[double precision, aos_in_r_array_per_atom_transp, (n_pts_max_per_atom,ao_num,nucl_num)]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! aos_in_r_array_per_atom(i,j,k) = value of the ith ao on the jth grid point attached on the kth atom
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k
|
||||||
|
double precision :: aos_array(ao_num), r(3)
|
||||||
|
do k = 1, nucl_num
|
||||||
|
do i = 1, n_pts_per_atom(k)
|
||||||
|
r(1) = final_grid_points_per_atom(1,i,k)
|
||||||
|
r(2) = final_grid_points_per_atom(2,i,k)
|
||||||
|
r(3) = final_grid_points_per_atom(3,i,k)
|
||||||
|
call give_all_aos_at_r(r,aos_array)
|
||||||
|
do j = 1, ao_num
|
||||||
|
aos_in_r_array_per_atom(j,i,k) = aos_array(j)
|
||||||
|
aos_in_r_array_per_atom_transp(i,j,k) = aos_array(j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user