LCPQ/qp2
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Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct

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This commit is contained in:
Barthelemy Pradines LCT 2019-05-27 15:17:26 +02:00
commit da51f0960b
18 changed files with 309 additions and 61 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))

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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data/qp2.png
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1
etc/.gitignore vendored
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@ -1 +1,2 @@
00.qp_root
local.rc

3
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=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
;;

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

36
scripts/generate_h_apply.py
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@ -207,61 +207,61 @@ 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"] = """
if (is_a_1h1p(hole).eqv..False.) cycle
if (.not.is_a_1h1p(hole)) cycle
"""
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):
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
"""
@ -299,11 +299,11 @@ class H_apply(object):
def filter_only_connected_to_hf(self):
self["filter_only_connected_to_hf_single"] = """
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"] = """
call connected_to_hf(key,yes_no)
if (yes_no.eqv..False.) cycle
if (.not.yes_no) cycle
"""

137
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
@ -262,6 +279,100 @@ subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_z
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()
implicit none
integer (map_size_kind) :: get_ao_map_size

6
src/becke_numerical_grid/EZFIO.cfg
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@ -8,3 +8,9 @@ default: 2
type: integer
doc: Total number of grid points
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
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@ -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

12
src/becke_numerical_grid/grid_becke_vector.irp.f
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@ -8,9 +8,9 @@ BEGIN_PROVIDER [integer, n_points_final_grid]
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)) < 1.d-30)then
! cycle
! endif
if(dabs(final_weight_at_r(k,i,j)) < tresh_grid)then
cycle
endif
n_points_final_grid += 1
enddo
enddo
@ -39,9 +39,9 @@ END_PROVIDER
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)) < 1.d-30)then
! cycle
!endif
if(dabs(final_weight_at_r(k,i,j)) < thresh_grid)then
cycle
endif
i_count += 1
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)

6
src/bitmask/core_inact_act_virt.irp.f
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@ -194,13 +194,13 @@ END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [integer, n_inact_act ]
BEGIN_PROVIDER [integer, n_inact_act_orb ]
implicit none
n_inact_act = (n_inact_orb+n_act_orb)
n_inact_act_orb = (n_inact_orb+n_act_orb)
END_PROVIDER
BEGIN_PROVIDER [integer, list_inact_act, (n_inact_act)]
BEGIN_PROVIDER [integer, list_inact_act, (n_inact_act_orb)]
integer :: i,itmp
itmp = 0
do i = 1, n_inact_orb

8
src/cipsi/pt2_stoch_routines.irp.f
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@ -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

11
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

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

2
src/davidson/diagonalization_hs2_dressed.irp.f
View File

@ -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

23
src/dft_utils_in_r/ao_in_r.irp.f
View File

@ -121,3 +121,26 @@
enddo
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