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Merge pull request #286 from QuantumPackage/dev-stable

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Dev stable
This commit is contained in:
Emmanuel Giner 2023-05-31 18:07:21 +02:00 committed by GitHub
commit 124b7145c9
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22 changed files with 2020 additions and 775 deletions
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2
configure vendored
View File

@ -215,7 +215,6 @@ EOF
cd trexio-${VERSION}
./configure --prefix=\${QP_ROOT} --without-hdf5
make -j 8 && make -j 8 check && make -j 8 install
cp ${QP_ROOT}/include/trexio_f.f90 ${QP_ROOT}/src/ezfio_files
tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz
mv ninja "\${QP_ROOT}"/bin/
EOF
@ -229,7 +228,6 @@ EOF
cd trexio-${VERSION}
./configure --prefix=\${QP_ROOT}
make -j 8 && make -j 8 check && make -j 8 install
cp ${QP_ROOT}/include/trexio_f.f90 ${QP_ROOT}/src/ezfio_files
EOF

47
ocaml/Input_ao_basis.ml
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@ -44,8 +44,12 @@ end = struct
let get_default = Qpackage.get_ezfio_default "ao_basis";;
let read_ao_basis () =
Ezfio.get_ao_basis_ao_basis ()
|> AO_basis_name.of_string
let result =
Ezfio.get_ao_basis_ao_basis ()
in
if result <> "None" then
AO_basis_name.of_string result
else failwith "No basis"
;;
let read_ao_num () =
@ -192,7 +196,7 @@ end = struct
ao_expo ;
ao_cartesian ;
ao_normalized ;
primitives_normalized ;
primitives_normalized ;
} = b
in
write_md5 b ;
@ -207,7 +211,7 @@ end = struct
Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
let ao_nucl =
let ao_nucl =
Array.to_list ao_nucl
|> list_map Nucl_number.to_int
in
@ -215,7 +219,7 @@ end = struct
~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ;
let ao_power =
let l = Array.to_list ao_power in
let l = Array.to_list ao_power in
List.concat [
(list_map (fun a -> Positive_int.to_int a.Angmom.Xyz.x) l) ;
(list_map (fun a -> Positive_int.to_int a.Angmom.Xyz.y) l) ;
@ -227,7 +231,7 @@ end = struct
Ezfio.set_ao_basis_ao_cartesian(ao_cartesian);
Ezfio.set_ao_basis_ao_normalized(ao_normalized);
Ezfio.set_ao_basis_primitives_normalized(primitives_normalized);
let ao_coef =
Array.to_list ao_coef
|> list_map AO_coef.to_float
@ -267,7 +271,10 @@ end = struct
|> Ezfio.set_ao_basis_ao_md5 ;
Some result
with
| _ -> (Ezfio.set_ao_basis_ao_md5 "None" ; None)
| _ -> ( "None"
|> Digest.string
|> Digest.to_hex
|> Ezfio.set_ao_basis_ao_md5 ; None)
;;
@ -276,7 +283,7 @@ end = struct
to_basis b
|> Long_basis.of_basis
|> Array.of_list
and unordered_basis =
and unordered_basis =
to_long_basis b
|> Array.of_list
in
@ -289,15 +296,15 @@ end = struct
(a.(i) <- None ; i)
else
find x a (i+1)
and find2 (s,g,n) a i =
and find2 (s,g,n) a i =
if i = Array.length a then -1
else
match a.(i) with
match a.(i) with
| None -> find2 (s,g,n) a (i+1)
| Some (s', g', n') ->
if s <> s' || n <> n' then find2 (s,g,n) a (i+1)
else
let lc = list_map (fun (prim, _) -> prim) g.Gto.lc
let lc = list_map (fun (prim, _) -> prim) g.Gto.lc
and lc' = list_map (fun (prim, _) -> prim) g'.Gto.lc
in
if lc <> lc' then find2 (s,g,n) a (i+1) else (a.(i) <- None ; i)
@ -313,13 +320,13 @@ end = struct
let ao_num = List.length long_basis |> AO_number.of_int in
let ao_prim_num =
list_map (fun (_,g,_) -> List.length g.Gto.lc
|> AO_prim_number.of_int ) long_basis
|> AO_prim_number.of_int ) long_basis
|> Array.of_list
and ao_nucl =
list_map (fun (_,_,n) -> n) long_basis
list_map (fun (_,_,n) -> n) long_basis
|> Array.of_list
and ao_power =
list_map (fun (x,_,_) -> x) long_basis
list_map (fun (x,_,_) -> x) long_basis
|> Array.of_list
in
let ao_prim_num_max = Array.fold_left (fun s x ->
@ -329,16 +336,16 @@ end = struct
in
let gtos =
list_map (fun (_,x,_) -> x) long_basis
list_map (fun (_,x,_) -> x) long_basis
in
let create_expo_coef ec =
let coefs =
begin match ec with
| `Coefs -> list_map (fun x->
list_map (fun (_,coef) -> AO_coef.to_float coef) x.Gto.lc ) gtos
list_map (fun (_,coef) -> AO_coef.to_float coef) x.Gto.lc ) gtos
| `Expos -> list_map (fun x->
list_map (fun (prim,_) -> AO_expo.to_float
prim.GaussianPrimitive.expo) x.Gto.lc ) gtos
prim.GaussianPrimitive.expo) x.Gto.lc ) gtos
end
in
let rec get_n n accu = function
@ -360,7 +367,7 @@ end = struct
let ao_coef = create_expo_coef `Coefs
|> Array.of_list
|> Array.map AO_coef.of_float
and ao_expo = create_expo_coef `Expos
and ao_expo = create_expo_coef `Expos
|> Array.of_list
|> Array.map AO_expo.of_float
in
@ -372,7 +379,7 @@ end = struct
}
;;
let reorder b =
let reorder b =
let order = ordering b in
let f a = Array.init (Array.length a) (fun i -> a.(order.(i))) in
let ao_prim_num_max = AO_prim_number.to_int b.ao_prim_num_max
@ -464,7 +471,7 @@ Basis set (read-only) ::
| line :: tail ->
let line = String.trim line in
if line = "Basis set (read-only) ::" then
String.concat "\n" tail
String.concat "\n" tail
else
extract_basis tail
in

5
ocaml/Input_mo_basis.ml
View File

@ -56,7 +56,10 @@ end = struct
let read_ao_md5 () =
let ao_md5 =
match (Input_ao_basis.Ao_basis.read ()) with
| None -> failwith "Unable to read AO basis"
| None -> ("None"
|> Digest.string
|> Digest.to_hex
|> MD5.of_string)
| Some result -> Input_ao_basis.Ao_basis.to_md5 result
in
let result =

177
src/trexio/qp_import_trexio.py → scripts/qp_import_trexio.py
View File

@ -13,12 +13,17 @@ Options:
import sys
import os
import trexio
import numpy as np
from functools import reduce
from ezfio import ezfio
from docopt import docopt
try:
import trexio
except ImportError:
print("Error: trexio python module is not found. Try python3 -m pip install trexio")
sys.exit(1)
try:
QP_ROOT = os.environ["QP_ROOT"]
@ -90,14 +95,15 @@ def write_ezfio(trexio_filename, filename):
p = re.compile(r'(\d*)$')
label = [p.sub("", x).capitalize() for x in label]
ezfio.set_nuclei_nucl_label(label)
print("OK")
else:
ezfio.set_nuclei_nucl_num(1)
ezfio.set_nuclei_nucl_charge([0.])
ezfio.set_nuclei_nucl_coord([0.,0.,0.])
ezfio.set_nuclei_nucl_label(["X"])
print("None")
print("OK")
print("Electrons\t...\t", end=' ')
@ -105,12 +111,12 @@ def write_ezfio(trexio_filename, filename):
try:
num_beta = trexio.read_electron_dn_num(trexio_file)
except:
num_beta = sum(charge)//2
num_beta = int(sum(charge))//2
try:
num_alpha = trexio.read_electron_up_num(trexio_file)
except:
num_alpha = sum(charge) - num_beta
num_alpha = int(sum(charge)) - num_beta
if num_alpha == 0:
print("\n\nError: There are zero electrons in the TREXIO file.\n\n")
@ -118,7 +124,7 @@ def write_ezfio(trexio_filename, filename):
ezfio.set_electrons_elec_alpha_num(num_alpha)
ezfio.set_electrons_elec_beta_num(num_beta)
print("OK")
print(f"{num_alpha} {num_beta}")
print("Basis\t\t...\t", end=' ')
@ -126,60 +132,113 @@ def write_ezfio(trexio_filename, filename):
try:
basis_type = trexio.read_basis_type(trexio_file)
if basis_type.lower() not in ["gaussian", "slater"]:
raise TypeError
if basis_type.lower() in ["gaussian", "slater"]:
shell_num = trexio.read_basis_shell_num(trexio_file)
prim_num = trexio.read_basis_prim_num(trexio_file)
ang_mom = trexio.read_basis_shell_ang_mom(trexio_file)
nucl_index = trexio.read_basis_nucleus_index(trexio_file)
exponent = trexio.read_basis_exponent(trexio_file)
coefficient = trexio.read_basis_coefficient(trexio_file)
shell_index = trexio.read_basis_shell_index(trexio_file)
ao_shell = trexio.read_ao_shell(trexio_file)
shell_num = trexio.read_basis_shell_num(trexio_file)
prim_num = trexio.read_basis_prim_num(trexio_file)
ang_mom = trexio.read_basis_shell_ang_mom(trexio_file)
nucl_index = trexio.read_basis_nucleus_index(trexio_file)
exponent = trexio.read_basis_exponent(trexio_file)
coefficient = trexio.read_basis_coefficient(trexio_file)
shell_index = trexio.read_basis_shell_index(trexio_file)
ao_shell = trexio.read_ao_shell(trexio_file)
ezfio.set_basis_basis("Read from TREXIO")
ezfio.set_ao_basis_ao_basis("Read from TREXIO")
ezfio.set_basis_shell_num(shell_num)
ezfio.set_basis_prim_num(prim_num)
ezfio.set_basis_shell_ang_mom(ang_mom)
ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
ezfio.set_basis_prim_expo(exponent)
ezfio.set_basis_prim_coef(coefficient)
ezfio.set_basis_basis("Read from TREXIO")
ezfio.set_basis_shell_num(shell_num)
ezfio.set_basis_prim_num(prim_num)
ezfio.set_basis_shell_ang_mom(ang_mom)
ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
ezfio.set_basis_prim_expo(exponent)
ezfio.set_basis_prim_coef(coefficient)
nucl_shell_num = []
prev = None
m = 0
for i in ao_shell:
if i != prev:
m += 1
if prev is None or nucl_index[i] != nucl_index[prev]:
nucl_shell_num.append(m)
m = 0
prev = i
assert (len(nucl_shell_num) == nucl_num)
nucl_shell_num = []
prev = None
m = 0
for i in ao_shell:
if i != prev:
m += 1
if prev is None or nucl_index[i] != nucl_index[prev]:
nucl_shell_num.append(m)
m = 0
prev = i
assert (len(nucl_shell_num) == nucl_num)
shell_prim_num = []
prev = shell_index[0]
count = 0
for i in shell_index:
if i != prev:
shell_prim_num.append(count)
count = 0
count += 1
prev = i
shell_prim_num.append(count)
shell_prim_num = []
prev = shell_index[0]
count = 0
for i in shell_index:
if i != prev:
shell_prim_num.append(count)
count = 0
count += 1
prev = i
shell_prim_num.append(count)
assert (len(shell_prim_num) == shell_num)
assert (len(shell_prim_num) == shell_num)
ezfio.set_basis_shell_prim_num(shell_prim_num)
ezfio.set_basis_shell_index([x+1 for x in shell_index])
ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
ezfio.set_basis_shell_prim_num(shell_prim_num)
ezfio.set_basis_shell_index([x+1 for x in shell_index])
ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
shell_factor = trexio.read_basis_shell_factor(trexio_file)
prim_factor = trexio.read_basis_prim_factor(trexio_file)
shell_factor = trexio.read_basis_shell_factor(trexio_file)
prim_factor = trexio.read_basis_prim_factor(trexio_file)
print("OK")
elif basis_type.lower() == "numerical":
shell_num = trexio.read_basis_shell_num(trexio_file)
prim_num = shell_num
ang_mom = trexio.read_basis_shell_ang_mom(trexio_file)
nucl_index = trexio.read_basis_nucleus_index(trexio_file)
exponent = [1.]*prim_num
coefficient = [1.]*prim_num
shell_index = [i for i in range(shell_num)]
ao_shell = trexio.read_ao_shell(trexio_file)
ezfio.set_basis_basis("None")
ezfio.set_ao_basis_ao_basis("None")
ezfio.set_basis_shell_num(shell_num)
ezfio.set_basis_prim_num(prim_num)
ezfio.set_basis_shell_ang_mom(ang_mom)
ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
ezfio.set_basis_prim_expo(exponent)
ezfio.set_basis_prim_coef(coefficient)
nucl_shell_num = []
prev = None
m = 0
for i in ao_shell:
if i != prev:
m += 1
if prev is None or nucl_index[i] != nucl_index[prev]:
nucl_shell_num.append(m)
m = 0
prev = i
assert (len(nucl_shell_num) == nucl_num)
shell_prim_num = []
prev = shell_index[0]
count = 0
for i in shell_index:
if i != prev:
shell_prim_num.append(count)
count = 0
count += 1
prev = i
shell_prim_num.append(count)
assert (len(shell_prim_num) == shell_num)
ezfio.set_basis_shell_prim_num(shell_prim_num)
ezfio.set_basis_shell_index([x+1 for x in shell_index])
ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
shell_factor = trexio.read_basis_shell_factor(trexio_file)
prim_factor = [1.]*prim_num
else:
raise TypeError
print(basis_type)
except:
print("None")
ezfio.set_ao_basis_ao_cartesian(True)
@ -256,9 +315,11 @@ def write_ezfio(trexio_filename, filename):
# ezfio.set_ao_basis_ao_prim_num_max(prim_num_max)
ezfio.set_ao_basis_ao_coef(coef)
ezfio.set_ao_basis_ao_expo(expo)
ezfio.set_ao_basis_ao_basis("Read from TREXIO")
print("OK")
print("OK")
else:
print("None")
# _
@ -279,6 +340,7 @@ def write_ezfio(trexio_filename, filename):
except:
label = "None"
ezfio.set_mo_basis_mo_label(label)
ezfio.set_determinants_mo_label(label)
try:
clss = trexio.read_mo_class(trexio_file)
@ -303,10 +365,10 @@ def write_ezfio(trexio_filename, filename):
for i in range(num_beta):
mo_occ[i] += 1.
ezfio.set_mo_basis_mo_occ(mo_occ)
print("OK")
except:
pass
print("None")
print("OK")
print("Pseudos\t\t...\t", end=' ')
@ -386,9 +448,10 @@ def write_ezfio(trexio_filename, filename):
ezfio.set_pseudo_pseudo_n_kl(pseudo_n_kl)
ezfio.set_pseudo_pseudo_v_kl(pseudo_v_kl)
ezfio.set_pseudo_pseudo_dz_kl(pseudo_dz_kl)
print("OK")
print("OK")
else:
print("None")

13
src/ao_two_e_ints/EZFIO.cfg
View File

@ -4,6 +4,19 @@ doc: Read/Write |AO| integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[ao_integrals_threshold]
type: Threshold
doc: If | (pq|rs) | < `ao_integrals_threshold` then (pq|rs) is zero
interface: ezfio,provider,ocaml
default: 1.e-15
ezfio_name: threshold_ao
[ao_cholesky_threshold]
type: Threshold
doc: If | (ii|jj) | < `ao_cholesky_threshold` then (ii|jj) is zero
interface: ezfio,provider,ocaml
default: 1.e-12
[do_direct_integrals]
type: logical
doc: Compute integrals on the fly (very slow, only for debugging)

122
src/ao_two_e_ints/cholesky.irp.f
View File

@ -4,29 +4,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num_guess ]
! Number of Cholesky vectors in AO basis
END_DOC
integer :: i,j,k,l
double precision :: xnorm0, x, integral
double precision, external :: ao_two_e_integral
cholesky_ao_num_guess = 0
xnorm0 = 0.d0
x = 0.d0
do j=1,ao_num
do i=1,ao_num
integral = ao_two_e_integral(i,i,j,j)
if (integral > ao_integrals_threshold) then
cholesky_ao_num_guess += 1
else
x += integral
endif
enddo
enddo
print *, 'Cholesky decomposition of AO integrals'
print *, '--------------------------------------'
print *, ''
print *, 'Estimated Error: ', x
print *, 'Guess size: ', cholesky_ao_num_guess, '(', 100.d0*dble(cholesky_ao_num_guess)/dble(ao_num*ao_num), ' %)'
cholesky_ao_num_guess = ao_num*ao_num / 2
END_PROVIDER
BEGIN_PROVIDER [ integer, cholesky_ao_num ]
@ -39,7 +17,7 @@ END_PROVIDER
END_DOC
type(c_ptr) :: ptr
integer :: fd, i,j,k,l, rank
integer :: fd, i,j,k,l,m,rank
double precision, pointer :: ao_integrals(:,:,:,:)
double precision, external :: ao_two_e_integral
@ -49,28 +27,90 @@ END_PROVIDER
8, fd, .False., ptr)
call c_f_pointer(ptr, ao_integrals, (/ao_num, ao_num, ao_num, ao_num/))
double precision :: integral
print*, 'Providing the AO integrals (Cholesky)'
call wall_time(wall_1)
call cpu_time(cpu_1)
ao_integrals = 0.d0
double precision :: integral, cpu_1, cpu_2, wall_1, wall_2
logical, external :: ao_two_e_integral_zero
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,k,l, integral) SCHEDULE(dynamic)
do l=1,ao_num
do j=1,l
do k=1,ao_num
do i=1,k
if (ao_two_e_integral_zero(i,j,k,l)) cycle
integral = ao_two_e_integral(i,k,j,l)
ao_integrals(i,k,j,l) = integral
ao_integrals(k,i,j,l) = integral
ao_integrals(i,k,l,j) = integral
ao_integrals(k,i,l,j) = integral
enddo
double precision, external :: get_ao_two_e_integral
if (read_ao_two_e_integrals) then
PROVIDE ao_two_e_integrals_in_map
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l, integral, wall_2)
do m=0,9
do l=1+m,ao_num,10
!$OMP DO SCHEDULE(dynamic)
do j=1,l
do k=1,ao_num
do i=1,min(k,j)
if (ao_two_e_integral_zero(i,j,k,l)) cycle
integral = get_ao_two_e_integral(i,j,k,l, ao_integrals_map)
ao_integrals(i,k,j,l) = integral
ao_integrals(k,i,j,l) = integral
ao_integrals(i,k,l,j) = integral
ao_integrals(k,i,l,j) = integral
ao_integrals(j,l,i,k) = integral
ao_integrals(j,l,k,i) = integral
ao_integrals(l,j,i,k) = integral
ao_integrals(l,j,k,i) = integral
enddo
enddo
enddo
!$OMP END DO NOWAIT
enddo
!$OMP MASTER
call wall_time(wall_2)
print '(I10,'' % in'', 4X, F10.2, '' s.'')', (m+1) * 10, wall_2-wall_1
!$OMP END MASTER
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP END PARALLEL
else
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l, integral, wall_2)
do m=0,9
do l=1+m,ao_num,10
!$OMP DO SCHEDULE(dynamic)
do j=1,l
do k=1,ao_num
do i=1,min(k,j)
if (ao_two_e_integral_zero(i,j,k,l)) cycle
integral = ao_two_e_integral(i,k,j,l)
ao_integrals(i,k,j,l) = integral
ao_integrals(k,i,j,l) = integral
ao_integrals(i,k,l,j) = integral
ao_integrals(k,i,l,j) = integral
ao_integrals(j,l,i,k) = integral
ao_integrals(j,l,k,i) = integral
ao_integrals(l,j,i,k) = integral
ao_integrals(l,j,k,i) = integral
enddo
enddo
enddo
!$OMP END DO NOWAIT
enddo
!$OMP MASTER
call wall_time(wall_2)
print '(I10,'' % in'', 4X, F10.2, '' s.'')', (m+1) * 10, wall_2-wall_1
!$OMP END MASTER
enddo
!$OMP END PARALLEL
call wall_time(wall_2)
call cpu_time(cpu_2)
print*, 'AO integrals provided:'
print*, ' cpu time :',cpu_2 - cpu_1, 's'
print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )'
endif
! Call Lapack
cholesky_ao_num = cholesky_ao_num_guess
call pivoted_cholesky(ao_integrals, cholesky_ao_num, ao_integrals_threshold, ao_num*ao_num, cholesky_ao)
call pivoted_cholesky(ao_integrals, cholesky_ao_num, ao_cholesky_threshold, ao_num*ao_num, cholesky_ao)
print *, 'Rank: ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
! Remove mmap

232
src/ao_two_e_ints/two_e_integrals.irp.f
View File

@ -590,8 +590,20 @@ double precision function general_primitive_integral(dim, &
d_poly(i)=0.d0
enddo
!DIR$ FORCEINLINE
call multiply_poly(Ix_pol,n_Ix,Iy_pol,n_Iy,d_poly,n_pt_tmp)
! call multiply_poly(Ix_pol,n_Ix,Iy_pol,n_Iy,d_poly,n_pt_tmp)
integer :: ib, ic
if (ior(n_Ix,n_Iy) >= 0) then
do ib=0,n_Ix
do ic = 0,n_Iy
d_poly(ib+ic) = d_poly(ib+ic) + Iy_pol(ic) * Ix_pol(ib)
enddo
enddo
do n_pt_tmp = n_Ix+n_Iy, 0, -1
if (d_poly(n_pt_tmp) /= 0.d0) exit
enddo
endif
if (n_pt_tmp == -1) then
return
endif
@ -600,8 +612,21 @@ double precision function general_primitive_integral(dim, &
d1(i)=0.d0
enddo
!DIR$ FORCEINLINE
call multiply_poly(d_poly ,n_pt_tmp ,Iz_pol,n_Iz,d1,n_pt_out)
! call multiply_poly(d_poly ,n_pt_tmp ,Iz_pol,n_Iz,d1,n_pt_out)
if (ior(n_pt_tmp,n_Iz) >= 0) then
! Bottleneck here
do ib=0,n_pt_tmp
do ic = 0,n_Iz
d1(ib+ic) = d1(ib+ic) + Iz_pol(ic) * d_poly(ib)
enddo
enddo
do n_pt_out = n_pt_tmp+n_Iz, 0, -1
if (d1(n_pt_out) /= 0.d0) exit
enddo
endif
double precision :: rint_sum
accu = accu + rint_sum(n_pt_out,const,d1)
@ -948,8 +973,20 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
X(ix) *= dble(a-1)
enddo
!DIR$ FORCEINLINE
call multiply_poly(X,nx,B_10,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(X,nx,B_10,2,d,nd)
if (nx >= 0) then
integer :: ib
do ib=0,nx
d(ib ) = d(ib ) + B_10(0) * X(ib)
d(ib+1) = d(ib+1) + B_10(1) * X(ib)
d(ib+2) = d(ib+2) + B_10(2) * X(ib)
enddo
do nd = nx+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
nx = nd
!DIR$ LOOP COUNT(8)
@ -970,8 +1007,19 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
X(ix) *= c
enddo
endif
!DIR$ FORCEINLINE
call multiply_poly(X,nx,B_00,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(X,nx,B_00,2,d,nd)
if (nx >= 0) then
do ib=0,nx
d(ib ) = d(ib ) + B_00(0) * X(ib)
d(ib+1) = d(ib+1) + B_00(1) * X(ib)
d(ib+2) = d(ib+2) + B_00(2) * X(ib)
enddo
do nd = nx+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
endif
ny=0
@ -988,9 +1036,19 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
call I_x1_pol_mult_recurs(a-1,c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in)
endif
!DIR$ FORCEINLINE
call multiply_poly(Y,ny,C_00,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(Y,ny,C_00,2,d,nd)
if (ny >= 0) then
do ib=0,ny
d(ib ) = d(ib ) + C_00(0) * Y(ib)
d(ib+1) = d(ib+1) + C_00(1) * Y(ib)
d(ib+2) = d(ib+2) + C_00(2) * Y(ib)
enddo
do nd = ny+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
end
recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
@ -1028,8 +1086,20 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
enddo
endif
!DIR$ FORCEINLINE
call multiply_poly(X,nx,B_00,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(X,nx,B_00,2,d,nd)
if (nx >= 0) then
integer :: ib
do ib=0,nx
d(ib ) = d(ib ) + B_00(0) * X(ib)
d(ib+1) = d(ib+1) + B_00(1) * X(ib)
d(ib+2) = d(ib+2) + B_00(2) * X(ib)
enddo
do nd = nx+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
ny=0
@ -1039,8 +1109,19 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
enddo
call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in)
!DIR$ FORCEINLINE
call multiply_poly(Y,ny,C_00,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(Y,ny,C_00,2,d,nd)
if (ny >= 0) then
do ib=0,ny
d(ib ) = d(ib ) + C_00(0) * Y(ib)
d(ib+1) = d(ib+1) + C_00(1) * Y(ib)
d(ib+2) = d(ib+2) + C_00(2) * Y(ib)
enddo
do nd = ny+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
end
@ -1067,8 +1148,20 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
nx = 0
call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in)
!DIR$ FORCEINLINE
call multiply_poly(X,nx,B_10,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(X,nx,B_10,2,d,nd)
if (nx >= 0) then
integer :: ib
do ib=0,nx
d(ib ) = d(ib ) + B_10(0) * X(ib)
d(ib+1) = d(ib+1) + B_10(1) * X(ib)
d(ib+2) = d(ib+2) + B_10(2) * X(ib)
enddo
do nd = nx+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
nx = nd
!DIR$ LOOP COUNT(8)
@ -1086,8 +1179,19 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
enddo
endif
!DIR$ FORCEINLINE
call multiply_poly(X,nx,B_00,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(X,nx,B_00,2,d,nd)
if (nx >= 0) then
do ib=0,nx
d(ib ) = d(ib ) + B_00(0) * X(ib)
d(ib+1) = d(ib+1) + B_00(1) * X(ib)
d(ib+2) = d(ib+2) + B_00(2) * X(ib)
enddo
do nd = nx+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
ny=0
!DIR$ LOOP COUNT(8)
@ -1097,9 +1201,19 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
!DIR$ FORCEINLINE
call I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in)
!DIR$ FORCEINLINE
call multiply_poly(Y,ny,C_00,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(Y,ny,C_00,2,d,nd)
if (ny >= 0) then
do ib=0,ny
d(ib ) = d(ib ) + C_00(0) * Y(ib)
d(ib+1) = d(ib+1) + C_00(1) * Y(ib)
d(ib+2) = d(ib+2) + C_00(2) * Y(ib)
enddo
do nd = ny+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
end
recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
@ -1146,8 +1260,21 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
Y(1) = D_00(1)
Y(2) = D_00(2)
!DIR$ FORCEINLINE
call multiply_poly(Y,ny,D_00,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(Y,ny,D_00,2,d,nd)
if (ny >= 0) then
integer :: ib
do ib=0,ny
d(ib ) = d(ib ) + D_00(0) * Y(ib)
d(ib+1) = d(ib+1) + D_00(1) * Y(ib)
d(ib+2) = d(ib+2) + D_00(2) * Y(ib)
enddo
do nd = ny+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
return
case default
@ -1164,8 +1291,19 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
X(ix) *= dble(c-1)
enddo
!DIR$ FORCEINLINE
call multiply_poly(X,nx,B_01,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(X,nx,B_01,2,d,nd)
if (nx >= 0) then
do ib=0,nx
d(ib ) = d(ib ) + B_01(0) * X(ib)
d(ib+1) = d(ib+1) + B_01(1) * X(ib)
d(ib+2) = d(ib+2) + B_01(2) * X(ib)
enddo
do nd = nx+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
ny = 0
!DIR$ LOOP COUNT(6)
@ -1174,8 +1312,19 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
enddo
call I_x2_pol_mult(c-1,B_10,B_01,B_00,C_00,D_00,Y,ny,dim)
!DIR$ FORCEINLINE
call multiply_poly(Y,ny,D_00,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(Y,ny,D_00,2,d,nd)
if (ny >= 0) then
do ib=0,ny
d(ib ) = d(ib ) + D_00(0) * Y(ib)
d(ib+1) = d(ib+1) + D_00(1) * Y(ib)
d(ib+2) = d(ib+2) + D_00(2) * Y(ib)
enddo
do nd = ny+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
endif
end select
end
@ -1233,3 +1382,34 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
enddo
end
subroutine multiply_poly_local(b,nb,c,nc,d,nd)
implicit none
BEGIN_DOC
! Multiply two polynomials
! D(t) += B(t)*C(t)
END_DOC
integer, intent(in) :: nb, nc
integer, intent(out) :: nd
double precision, intent(in) :: b(0:nb), c(0:nc)
double precision, intent(inout) :: d(0:nb+nc)
integer :: ndtmp
integer :: ib, ic, id, k
if(ior(nc,nb) < 0) return !False if nc>=0 and nb>=0
do ib=0,nb
do ic = 0,nc
d(ib+ic) = d(ib+ic) + c(ic) * b(ib)
enddo
enddo
do nd = nb+nc,0,-1
if (d(nd) /= 0.d0) exit
enddo
end

484
src/ccsd/ccsd_space_orb_sub.irp.f
View File

File diff suppressed because it is too large Load Diff

514
src/ccsd/ccsd_t_space_orb_abc.irp.f
View File

@ -10,51 +10,43 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
double precision, intent(in) :: v_vvvo(nV,nV,nV,nO), v_vvoo(nV,nV,nO,nO), v_vooo(nV,nO,nO,nO)
double precision, intent(out) :: energy
double precision, allocatable :: W(:,:,:,:,:,:)
double precision, allocatable :: V(:,:,:,:,:,:)
double precision, allocatable :: W_abc(:,:,:), V_abc(:,:,:)
double precision, allocatable :: W_cab(:,:,:), W_cba(:,:,:)
double precision, allocatable :: W_bca(:,:,:), V_cba(:,:,:)
double precision, allocatable :: X_vvvo(:,:,:,:), X_ovoo(:,:,:,:), X_vvoo(:,:,:,:)
double precision, allocatable :: T_vvoo(:,:,:,:), T_ovvo(:,:,:,:), T_vo(:,:)
double precision, allocatable :: X_vovv(:,:,:,:), X_ooov(:,:,:,:), X_oovv(:,:,:,:)
double precision, allocatable :: T_voov(:,:,:,:), T_oovv(:,:,:,:)
integer :: i,j,k,l,a,b,c,d
double precision :: e,ta,tb, delta, delta_abc
double precision :: e,ta,tb
!allocate(W(nV,nV,nV,nO,nO,nO))
!allocate(V(nV,nV,nV,nO,nO,nO))
allocate(W_abc(nO,nO,nO), V_abc(nO,nO,nO), W_cab(nO,nO,nO))
allocate(W_bca(nO,nO,nO), V_cba(nO,nO,nO), W_cba(nO,nO,nO))
allocate(X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO), X_vvoo(nV,nV,nO,nO))
allocate(T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO), T_vo(nV,nO))
call set_multiple_levels_omp(.False.)
allocate(X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV), X_oovv(nO,nO,nV,nV))
allocate(T_voov(nV,nO,nO,nV),T_oovv(nO,nO,nV,nV))
! Temporary arrays
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,T_vvoo,T_ovvo,T_vo,X_vvvo,X_ovoo,X_vvoo, &
!$OMP SHARED(nO,nV,T_voov,T_oovv,X_vovv,X_ooov,X_oovv, &
!$OMP t1,t2,v_vvvo,v_vooo,v_vvoo) &
!$OMP PRIVATE(a,b,c,d,i,j,k,l) &
!$OMP DEFAULT(NONE)
!v_vvvo(b,a,d,i) * t2(k,j,c,d) &
!X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j)
!X_vovv(d,i,b,a,i) * T_voov(d,j,c,k)
!$OMP DO collapse(3)
do i = 1, nO
do a = 1, nV
do b = 1, nV
!$OMP DO
do a = 1, nV
do b = 1, nV
do i = 1, nO
do d = 1, nV
X_vvvo(d,b,a,i) = v_vvvo(b,a,d,i)
X_vovv(d,i,b,a) = v_vvvo(b,a,d,i)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP DO collapse(3)
do j = 1, nO
do k = 1, nO
do c = 1, nV
!$OMP DO
do c = 1, nV
do j = 1, nO
do k = 1, nO
do d = 1, nV
T_vvoo(d,c,k,j) = t2(k,j,c,d)
T_voov(d,k,j,c) = t2(k,j,c,d)
enddo
enddo
enddo
@ -62,191 +54,399 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
!$OMP END DO nowait
!v_vooo(c,j,k,l) * t2(i,l,a,b) &
!X_ovoo(l,c,j,k) * T_ovvo(l,a,b,i) &
!X_ooov(l,j,k,c) * T_oovv(l,i,a,b) &
!$OMP DO collapse(3)
do k = 1, nO
do j = 1, nO
do c = 1, nV
do l = 1, nO
X_ovoo(l,c,j,k) = v_vooo(c,j,k,l)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP DO collapse(3)
do i = 1, nO
do b = 1, nV
do a = 1, nV
do l = 1, nO
T_ovvo(l,a,b,i) = t2(i,l,a,b)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!v_vvoo(b,c,j,k) * t1(i,a) &
!X_vvoo(b,c,k,j) * T1_vo(a,i) &
!$OMP DO collapse(3)
do j = 1, nO
!$OMP DO
do c = 1, nV
do k = 1, nO
do c = 1, nV
do b = 1, nV
X_vvoo(b,c,k,j) = v_vvoo(b,c,j,k)
do j = 1, nO
do l = 1, nO
X_ooov(l,j,k,c) = v_vooo(c,j,k,l)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP DO collapse(1)
do i = 1, nO
!$OMP DO
do b = 1, nV
do a = 1, nV
T_vo(a,i) = t1(i,a)
do i = 1, nO
do l = 1, nO
T_oovv(l,i,a,b) = t2(i,l,a,b)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP END DO nowait
call wall_time(ta)
energy = 0d0
!X_oovv(j,k,b,c) * T1_vo(a,i) &
!$OMP DO
do c = 1, nV
do b = 1, nV
do a = 1, nV
delta_abc = f_v(a) + f_v(b) + f_v(c)
call form_w_abc(nO,nV,a,b,c,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_abc)
call form_w_abc(nO,nV,b,c,a,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_bca)
call form_w_abc(nO,nV,c,a,b,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_cab)
call form_w_abc(nO,nV,c,b,a,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_cba)
call form_v_abc(nO,nV,a,b,c,T_vo,X_vvoo,W_abc,V_abc)
call form_v_abc(nO,nV,c,b,a,T_vo,X_vvoo,W_cba,V_cba)
!$OMP PARALLEL &
!$OMP SHARED(energy,nO,a,b,c,W_abc,W_cab,W_bca,V_abc,V_cba,f_o,f_v,delta_abc)&
!$OMP PRIVATE(i,j,k,e,delta) &
!$OMP DEFAULT(NONE)
e = 0d0
!$OMP DO
do i = 1, nO
do j = 1, nO
do k = 1, nO
delta = 1d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
!energy = energy + (4d0 * W(i,j,k,a,b,c) + W(i,j,k,b,c,a) + W(i,j,k,c,a,b)) * (V(i,j,k,a,b,c) - V(i,j,k,c,b,a)) / (cc_space_f_o(i) + cc_space_f_o(j) + cc_space_f_o(k) - cc_space_f_v(a) - cc_space_f_v(b) - cc_space_f_v(c)) !delta_ooovvv(i,j,k,a,b,c)
e = e + (4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k))&
* (V_abc(i,j,k) - V_cba(i,j,k)) * delta
enddo
enddo
do k = 1, nO
do j = 1, nO
X_oovv(j,k,b,c) = v_vvoo(b,c,j,k)
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
energy = energy + e
!$OMP END CRITICAL
!$OMP END PARALLEL
enddo
enddo
call wall_time(tb)
write(*,'(F12.2,A5,F12.2,A2)') dble(i)/dble(nO)*100d0, '% in ', tb - ta, ' s'
enddo
!$OMP END DO nowait
energy = energy / 3d0
!$OMP END PARALLEL
deallocate(W_abc,V_abc,W_cab,V_cba,W_bca,X_vvvo,X_ovoo,T_vvoo,T_ovvo,T_vo)
!deallocate(V,W)
double precision, external :: ccsd_t_task_aba
double precision, external :: ccsd_t_task_abc
!$OMP PARALLEL PRIVATE(a,b,c,e) DEFAULT(SHARED)
e = 0d0
!$OMP DO SCHEDULE(dynamic)
do a = 1, nV
do b = a+1, nV
do c = b+1, nV
e = e + ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov, &
X_ooov,X_oovv,X_vovv,f_o,f_v)
enddo
e = e + ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov, &
X_ooov,X_oovv,X_vovv,f_o,f_v)
e = e + ccsd_t_task_aba(b,a,nO,nV,t1,T_oovv,T_voov, &
X_ooov,X_oovv,X_vovv,f_o,f_v)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
energy = energy + e
!$OMP END CRITICAL
!$OMP END PARALLEL
energy = energy / 3.d0
deallocate(X_vovv,X_ooov,T_voov,T_oovv)
end
subroutine form_w_abc(nO,nV,a,b,c,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_abc)
double precision function ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov,&
X_ooov,X_oovv,X_vovv,f_o,f_v) result(e)
implicit none
integer, intent(in) :: nO,nV,a,b,c
double precision, intent(in) :: t1(nO,nV), f_o(nO), f_v(nV)
double precision, intent(in) :: X_oovv(nO,nO,nV,nV)
double precision, intent(in) :: T_voov(nV,nO,nO,nV), T_oovv(nO,nO,nV,nV)
double precision, intent(in) :: X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV)
double precision :: delta, delta_abc
integer :: i,j,k
double precision, allocatable :: W_abc(:,:,:), W_cab(:,:,:), W_bca(:,:,:)
double precision, allocatable :: W_bac(:,:,:), W_cba(:,:,:), W_acb(:,:,:)
double precision, allocatable :: V_abc(:,:,:), V_cab(:,:,:), V_bca(:,:,:)
double precision, allocatable :: V_bac(:,:,:), V_cba(:,:,:), V_acb(:,:,:)
allocate( W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO), &
W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO), &
V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO), &
V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) )
call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb)
call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb)
delta_abc = f_v(a) + f_v(b) + f_v(c)
e = 0.d0
do k = 1, nO
do j = 1, nO
do i = 1, nO
delta = 1.d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
e = e + delta * ( &
(4d0 * (W_abc(i,j,k) - W_cba(i,j,k)) + &
W_bca(i,j,k) - W_bac(i,j,k) + &
W_cab(i,j,k) - W_acb(i,j,k) ) * (V_abc(i,j,k) - V_cba(i,j,k)) +&
(4d0 * (W_acb(i,j,k) - W_bca(i,j,k)) + &
W_cba(i,j,k) - W_cab(i,j,k) + &
W_bac(i,j,k) - W_abc(i,j,k) ) * (V_acb(i,j,k) - V_bca(i,j,k)) +&
(4d0 * (W_bac(i,j,k) - W_cab(i,j,k)) + &
W_acb(i,j,k) - W_abc(i,j,k) + &
W_cba(i,j,k) - W_bca(i,j,k) ) * (V_bac(i,j,k) - V_cab(i,j,k)) )
enddo
enddo
enddo
deallocate(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, &
V_abc, V_cab, V_bca, V_bac, V_cba, V_acb )
end
double precision function ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov,&
X_ooov,X_oovv,X_vovv,f_o,f_v) result(e)
implicit none
integer, intent(in) :: nO,nV,a,b
double precision, intent(in) :: t1(nO,nV), f_o(nO), f_v(nV)
double precision, intent(in) :: X_oovv(nO,nO,nV,nV)
double precision, intent(in) :: T_voov(nV,nO,nO,nV), T_oovv(nO,nO,nV,nV)
double precision, intent(in) :: X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV)
double precision :: delta, delta_abc
integer :: i,j,k
double precision, allocatable :: W_abc(:,:,:), W_cab(:,:,:), W_bca(:,:,:)
double precision, allocatable :: W_bac(:,:,:), W_cba(:,:,:), W_acb(:,:,:)
double precision, allocatable :: V_abc(:,:,:), V_cab(:,:,:), V_bca(:,:,:)
double precision, allocatable :: V_bac(:,:,:), V_cba(:,:,:), V_acb(:,:,:)
allocate( W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO), &
W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO), &
V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO), &
V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) )
call form_w_abc(nO,nV,a,b,a,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb)
call form_v_abc(nO,nV,a,b,a,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb)
delta_abc = f_v(a) + f_v(b) + f_v(a)
e = 0.d0
do k = 1, nO
do j = 1, nO
do i = 1, nO
delta = 1.d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
e = e + delta * ( &
(4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k)) * (V_abc(i,j,k) - V_cba(i,j,k)) + &
(4d0 * W_acb(i,j,k) + W_cba(i,j,k) + W_bac(i,j,k)) * (V_acb(i,j,k) - V_bca(i,j,k)) + &
(4d0 * W_bac(i,j,k) + W_acb(i,j,k) + W_cba(i,j,k)) * (V_bac(i,j,k) - V_cab(i,j,k)) )
enddo
enddo
enddo
deallocate(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, &
V_abc, V_cab, V_bca, V_bac, V_cba, V_acb )
end
subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb)
implicit none
integer, intent(in) :: nO,nV,a,b,c
!double precision, intent(in) :: t2(nO,nO,nV,nV)
double precision, intent(in) :: T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO)
double precision, intent(in) :: X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO)
double precision, intent(in) :: T_voov(nV,nO,nO,nV), T_oovv(nO,nO,nV,nV)
double precision, intent(in) :: X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV)
double precision, intent(out) :: W_abc(nO,nO,nO)
double precision, intent(out) :: W_cba(nO,nO,nO)
double precision, intent(out) :: W_bca(nO,nO,nO)
double precision, intent(out) :: W_cab(nO,nO,nO)
double precision, intent(out) :: W_bac(nO,nO,nO)
double precision, intent(out) :: W_acb(nO,nO,nO)
integer :: l,i,j,k,d
double precision, allocatable, dimension(:,:,:,:) :: W_ikj
double precision, allocatable :: X(:,:,:,:)
allocate(W_ikj(nO,nO,nO,6))
allocate(X(nV,nO,nO,3))
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,a,b,c,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_abc) &
!$OMP PRIVATE(i,j,k,d,l) &
!$OMP DEFAULT(NONE)
!$OMP DO collapse(3)
do k = 1, nO
do j = 1, nO
do i = 1, nO
W_abc(i,j,k) = 0.d0
do d = 1, nV
W_abc(i,j,k) = W_abc(i,j,k) &
+ X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j) &
+ X_vvvo(d,c,a,i) * T_vvoo(d,b,j,k) &
+ X_vvvo(d,a,c,k) * T_vvoo(d,b,j,i) &
+ X_vvvo(d,b,c,k) * T_vvoo(d,a,i,j) &
+ X_vvvo(d,c,b,j) * T_vvoo(d,a,i,k) &
+ X_vvvo(d,a,b,j) * T_vvoo(d,c,k,i)
enddo
do l = 1, nO
W_abc(i,j,k) = W_abc(i,j,k) &
- T_ovvo(l,a,b,i) * X_ovoo(l,c,j,k) &
- T_ovvo(l,a,c,i) * X_ovoo(l,b,k,j) & ! bc kj
- T_ovvo(l,c,a,k) * X_ovoo(l,b,i,j) & ! prev ac ik
- T_ovvo(l,c,b,k) * X_ovoo(l,a,j,i) & ! prev ab ij
- T_ovvo(l,b,c,j) * X_ovoo(l,a,k,i) & ! prev bc kj
- T_ovvo(l,b,a,j) * X_ovoo(l,c,i,k) ! prev ac ik
enddo
do k=1,nO
do i=1,nO
do d=1,nV
X(d,i,k,1) = T_voov(d,k,i,a)
X(d,i,k,2) = T_voov(d,k,i,b)
X(d,i,k,3) = T_voov(d,k,i,c)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! X_vovv(d,i,c,a) * T_voov(d,j,k,b) : i jk
call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,c,a), nV, T_voov(1,1,1,b), nV, 0.d0, W_abc, nO)
call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,c,b), nV, T_voov(1,1,1,a), nV, 0.d0, W_bac, nO)
call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,a,c), nV, T_voov(1,1,1,b), nV, 0.d0, W_cba, nO)
call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,a,b), nV, T_voov(1,1,1,c), nV, 0.d0, W_bca, nO)
call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,c), nV, T_voov(1,1,1,a), nV, 0.d0, W_cab, nO)
call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,a), nV, T_voov(1,1,1,c), nV, 0.d0, W_acb, nO)
! T_voov(d,i,j,a) * X_vovv(d,k,b,c) : ij k
call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,a), nV, X_vovv(1,1,b,c), nV, 1.d0, W_abc, nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,b), nV, X_vovv(1,1,a,c), nV, 1.d0, W_bac, nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,b,a), nV, 1.d0, W_cba, nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,b), nV, X_vovv(1,1,c,a), nV, 1.d0, W_bca, nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,a,b), nV, 1.d0, W_cab, nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,a), nV, X_vovv(1,1,c,b), nV, 1.d0, W_acb, nO*nO)
! X_vovv(d,k,a,c) * T_voov(d,j,i,b) : k ji
call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,2), nV, X_vovv(1,1,a,c), nV, 1.d0, W_abc, nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,1), nV, X_vovv(1,1,b,c), nV, 1.d0, W_bac, nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,2), nV, X_vovv(1,1,c,a), nV, 1.d0, W_cba, nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,3), nV, X_vovv(1,1,b,a), nV, 1.d0, W_bca, nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,1), nV, X_vovv(1,1,c,b), nV, 1.d0, W_cab, nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,3), nV, X_vovv(1,1,a,b), nV, 1.d0, W_acb, nO*nO)
! X_vovv(d,i,b,a) * T_voov(d,k,j,c) : i kj
call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,a), nV, X(1,1,1,3), nV, 1.d0, W_abc, nO)
call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,a,b), nV, X(1,1,1,3), nV, 1.d0, W_bac, nO)
call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,c), nV, X(1,1,1,1), nV, 1.d0, W_cba, nO)
call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,c,b), nV, X(1,1,1,1), nV, 1.d0, W_bca, nO)
call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,a,c), nV, X(1,1,1,2), nV, 1.d0, W_cab, nO)
call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,c,a), nV, X(1,1,1,2), nV, 1.d0, W_acb, nO)
! T_voov(d,k,i,c) * X_vovv(d,j,a,b) : ki j
call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,3), nV, X_vovv(1,1,a,b), nV, 0.d0, W_ikj(1,1,1,1), nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,3), nV, X_vovv(1,1,b,a), nV, 0.d0, W_ikj(1,1,1,2), nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,1), nV, X_vovv(1,1,c,b), nV, 0.d0, W_ikj(1,1,1,3), nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,1), nV, X_vovv(1,1,b,c), nV, 0.d0, W_ikj(1,1,1,4), nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,2), nV, X_vovv(1,1,c,a), nV, 0.d0, W_ikj(1,1,1,5), nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,2), nV, X_vovv(1,1,a,c), nV, 0.d0, W_ikj(1,1,1,6), nO*nO)
! T_voov(d,i,k,a) * X_vovv(d,j,c,b) : ik j
call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,a), nV, X_vovv(1,1,c,b), nV, 1.d0, W_ikj(1,1,1,1), nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,b), nV, X_vovv(1,1,c,a), nV, 1.d0, W_ikj(1,1,1,2), nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,a,b), nV, 1.d0, W_ikj(1,1,1,3), nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,b), nV, X_vovv(1,1,a,c), nV, 1.d0, W_ikj(1,1,1,4), nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,b,a), nV, 1.d0, W_ikj(1,1,1,5), nO*nO)
call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,a), nV, X_vovv(1,1,b,c), nV, 1.d0, W_ikj(1,1,1,6), nO*nO)
deallocate(X)
allocate(X(nO,nO,nO,3))
do k=1,nO
do j=1,nO
do l=1,nO
X(l,j,k,1) = X_ooov(l,k,j,a)
X(l,j,k,2) = X_ooov(l,k,j,b)
X(l,j,k,3) = X_ooov(l,k,j,c)
enddo
enddo
enddo
! - T_oovv(l,i,a,b) * X_ooov(l,j,k,c) : i jk
call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,a,b), nO, X_ooov(1,1,1,c), nO, 1.d0, W_abc, nO)
call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,b,a), nO, X_ooov(1,1,1,c), nO, 1.d0, W_bac, nO)
call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,b), nO, X_ooov(1,1,1,a), nO, 1.d0, W_cba, nO)
call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,b,c), nO, X_ooov(1,1,1,a), nO, 1.d0, W_bca, nO)
call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,a), nO, X_ooov(1,1,1,b), nO, 1.d0, W_cab, nO)
call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,a,c), nO, X_ooov(1,1,1,b), nO, 1.d0, W_acb, nO)
! - T_oovv(l,i,a,c) * X_ooov(l,k,j,b) : i kj
call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,a,c), nO, X(1,1,1,2), nO, 1.d0, W_abc, nO)
call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,b,c), nO, X(1,1,1,1), nO, 1.d0, W_bac, nO)
call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,a), nO, X(1,1,1,2), nO, 1.d0, W_cba, nO)
call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,b,a), nO, X(1,1,1,3), nO, 1.d0, W_bca, nO)
call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,b), nO, X(1,1,1,1), nO, 1.d0, W_cab, nO)
call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,a,b), nO, X(1,1,1,3), nO, 1.d0, W_acb, nO)
! - X_ooov(l,i,j,b) * T_oovv(l,k,c,a) : ij k
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,b), nO, T_oovv(1,1,c,a), nO, 1.d0, W_abc, nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,a), nO, T_oovv(1,1,c,b), nO, 1.d0, W_bac, nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,b), nO, T_oovv(1,1,a,c), nO, 1.d0, W_cba, nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,c), nO, T_oovv(1,1,a,b), nO, 1.d0, W_bca, nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,a), nO, T_oovv(1,1,b,c), nO, 1.d0, W_cab, nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,c), nO, T_oovv(1,1,b,a), nO, 1.d0, W_acb, nO*nO)
! - X_ooov(l,j,i,a) * T_oovv(l,k,c,b) : ji k
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,1), nO, T_oovv(1,1,c,b), nO, 1.d0, W_abc, nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,2), nO, T_oovv(1,1,c,a), nO, 1.d0, W_bac, nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,a,b), nO, 1.d0, W_cba, nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,2), nO, T_oovv(1,1,a,c), nO, 1.d0, W_bca, nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,b,a), nO, 1.d0, W_cab, nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,1), nO, T_oovv(1,1,b,c), nO, 1.d0, W_acb, nO*nO)
! - X_ooov(l,k,i,a) * T_oovv(l,j,b,c) : ki j
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,1), nO, T_oovv(1,1,b,c), nO, 1.d0, W_ikj(1,1,1,1), nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,2), nO, T_oovv(1,1,a,c), nO, 1.d0, W_ikj(1,1,1,2), nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,b,a), nO, 1.d0, W_ikj(1,1,1,3), nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,2), nO, T_oovv(1,1,c,a), nO, 1.d0, W_ikj(1,1,1,4), nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,a,b), nO, 1.d0, W_ikj(1,1,1,5), nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,1), nO, T_oovv(1,1,c,b), nO, 1.d0, W_ikj(1,1,1,6), nO*nO)
! - X_ooov(l,i,k,c) * T_oovv(l,j,b,a) : ik j
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,c), nO, T_oovv(1,1,b,a), nO, 1.d0, W_ikj(1,1,1,1), nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,c), nO, T_oovv(1,1,a,b), nO, 1.d0, W_ikj(1,1,1,2), nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,a), nO, T_oovv(1,1,b,c), nO, 1.d0, W_ikj(1,1,1,3), nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,a), nO, T_oovv(1,1,c,b), nO, 1.d0, W_ikj(1,1,1,4), nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,b), nO, T_oovv(1,1,a,c), nO, 1.d0, W_ikj(1,1,1,5), nO*nO)
call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,b), nO, T_oovv(1,1,c,a), nO, 1.d0, W_ikj(1,1,1,6), nO*nO)
do k=1,nO
do j=1,nO
do i=1,nO
W_abc(i,j,k) = W_abc(i,j,k) + W_ikj(i,k,j,1)
W_bac(i,j,k) = W_bac(i,j,k) + W_ikj(i,k,j,2)
W_cba(i,j,k) = W_cba(i,j,k) + W_ikj(i,k,j,3)
W_bca(i,j,k) = W_bca(i,j,k) + W_ikj(i,k,j,4)
W_cab(i,j,k) = W_cab(i,j,k) + W_ikj(i,k,j,5)
W_acb(i,j,k) = W_acb(i,j,k) + W_ikj(i,k,j,6)
enddo
enddo
enddo
deallocate(X,W_ikj)
end
! V_abc
subroutine form_v_abc(nO,nV,a,b,c,T_vo,X_vvoo,W,V)
subroutine form_v_abc(nO,nV,a,b,c,T_ov,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb)
implicit none
integer, intent(in) :: nO,nV,a,b,c
!double precision, intent(in) :: t1(nO,nV)
double precision, intent(in) :: T_vo(nV,nO)
double precision, intent(in) :: X_vvoo(nV,nV,nO,nO)
double precision, intent(in) :: W(nO,nO,nO)
double precision, intent(out) :: V(nO,nO,nO)
double precision, intent(in) :: T_ov(nO,nV)
double precision, intent(in) :: X_oovv(nO,nO,nV,nV)
double precision, intent(in) :: W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO)
double precision, intent(in) :: W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO)
double precision, intent(out) :: V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO)
double precision, intent(out) :: V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO)
integer :: i,j,k
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,a,b,c,T_vo,X_vvoo,W,V) &
!$OMP PRIVATE(i,j,k) &
!$OMP DEFAULT(NONE)
!$OMP DO collapse(2)
do k = 1, nO
do j = 1, nO
do i = 1, nO
!V(i,j,k,a,b,c) = V(i,j,k,a,b,c) + W(i,j,k,a,b,c) &
V(i,j,k) = W(i,j,k) &
+ X_vvoo(b,c,k,j) * T_vo(a,i) &
+ X_vvoo(a,c,k,i) * T_vo(b,j) &
+ X_vvoo(a,b,j,i) * T_vo(c,k)
V_abc(i,j,k) = W_abc(i,j,k) &
+ X_oovv(j,k,b,c) * T_ov(i,a) &
+ X_oovv(i,k,a,c) * T_ov(j,b) &
+ X_oovv(i,j,a,b) * T_ov(k,c)
V_cba(i,j,k) = W_cba(i,j,k) &
+ X_oovv(j,k,b,a) * T_ov(i,c) &
+ X_oovv(i,k,c,a) * T_ov(j,b) &
+ X_oovv(i,j,c,b) * T_ov(k,a)
V_bca(i,j,k) = W_bca(i,j,k) &
+ X_oovv(j,k,c,a) * T_ov(i,b) &
+ X_oovv(i,k,b,a) * T_ov(j,c) &
+ X_oovv(i,j,b,c) * T_ov(k,a)
V_cab(i,j,k) = W_cab(i,j,k) &
+ X_oovv(j,k,a,b) * T_ov(i,c) &
+ X_oovv(i,k,c,b) * T_ov(j,a) &
+ X_oovv(i,j,c,a) * T_ov(k,b)
V_bac(i,j,k) = W_bac(i,j,k) &
+ X_oovv(j,k,a,c) * T_ov(i,b) &
+ X_oovv(i,k,b,c) * T_ov(j,a) &
+ X_oovv(i,j,b,a) * T_ov(k,c)
V_acb(i,j,k) = W_acb(i,j,k) &
+ X_oovv(j,k,c,b) * T_ov(i,a) &
+ X_oovv(i,k,a,b) * T_ov(j,c) &
+ X_oovv(i,j,a,c) * T_ov(k,b)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
end

363
src/ccsd/ccsd_t_space_orb_stoch.irp.f Normal file
View File

@ -0,0 +1,363 @@
! Main
subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
implicit none
integer, intent(in) :: nO,nV
double precision, intent(in) :: t1(nO,nV), f_o(nO), f_v(nV)
double precision, intent(in) :: t2(nO,nO,nV,nV)
double precision, intent(in) :: v_vvvo(nV,nV,nV,nO), v_vvoo(nV,nV,nO,nO), v_vooo(nV,nO,nO,nO)
double precision, intent(inout) :: energy
double precision, allocatable :: X_vovv(:,:,:,:), X_ooov(:,:,:,:), X_oovv(:,:,:,:)
double precision, allocatable :: T_voov(:,:,:,:), T_oovv(:,:,:,:)
integer :: i,j,k,l,a,b,c,d
double precision :: e,ta,tb,eccsd
eccsd = energy
call set_multiple_levels_omp(.False.)
allocate(X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV), X_oovv(nO,nO,nV,nV))
allocate(T_voov(nV,nO,nO,nV),T_oovv(nO,nO,nV,nV))
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,T_voov,T_oovv,X_vovv,X_ooov,X_oovv, &
!$OMP t1,t2,v_vvvo,v_vooo,v_vvoo) &
!$OMP PRIVATE(a,b,c,d,i,j,k,l) &
!$OMP DEFAULT(NONE)
!v_vvvo(b,a,d,i) * t2(k,j,c,d) &
!X_vovv(d,i,b,a,i) * T_voov(d,j,c,k)
!$OMP DO
do a = 1, nV
do b = 1, nV
do i = 1, nO
do d = 1, nV
X_vovv(d,i,b,a) = v_vvvo(b,a,d,i)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP DO
do c = 1, nV
do j = 1, nO
do k = 1, nO
do d = 1, nV
T_voov(d,k,j,c) = t2(k,j,c,d)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!v_vooo(c,j,k,l) * t2(i,l,a,b) &
!X_ooov(l,j,k,c) * T_oovv(l,i,a,b) &
!$OMP DO
do c = 1, nV
do k = 1, nO
do j = 1, nO
do l = 1, nO
X_ooov(l,j,k,c) = v_vooo(c,j,k,l)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP DO
do b = 1, nV
do a = 1, nV
do i = 1, nO
do l = 1, nO
T_oovv(l,i,a,b) = t2(i,l,a,b)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!X_oovv(j,k,b,c) * T1_vo(a,i) &
!$OMP DO
do c = 1, nV
do b = 1, nV
do k = 1, nO
do j = 1, nO
X_oovv(j,k,b,c) = v_vvoo(b,c,j,k)
enddo
enddo
enddo
enddo
!$OMP END DO nowait
!$OMP END PARALLEL
double precision, external :: ccsd_t_task_aba
double precision, external :: ccsd_t_task_abc
! logical, external :: omp_test_lock
double precision, allocatable :: memo(:), Pabc(:), waccu(:)
integer*8, allocatable :: sampled(:)
! integer(omp_lock_kind), allocatable :: lock(:)
integer*2 , allocatable :: abc(:,:)
integer*8 :: Nabc, i8
integer*8, allocatable :: iorder(:)
double precision :: eocc
double precision :: norm
integer :: kiter, isample
! Prepare table of triplets (a,b,c)
Nabc = (int(nV,8) * int(nV+1,8) * int(nV+2,8))/6_8 - nV
allocate (memo(Nabc), sampled(Nabc), Pabc(Nabc), waccu(Nabc))
allocate (abc(4,Nabc), iorder(Nabc)) !, lock(Nabc))
! eocc = 3.d0/dble(nO) * sum(f_o(1:nO))
Nabc = 0_8
do a = 1, nV
do b = a+1, nV
do c = b+1, nV
Nabc = Nabc + 1_8
Pabc(Nabc) = -1.d0/(f_v(a) + f_v(b) + f_v(c))
abc(1,Nabc) = a
abc(2,Nabc) = b
abc(3,Nabc) = c
enddo
Nabc = Nabc + 1_8
abc(1,Nabc) = a
abc(2,Nabc) = b
abc(3,Nabc) = a
Pabc(Nabc) = -1.d0/(2.d0*f_v(a) + f_v(b))
Nabc = Nabc + 1_8
abc(1,Nabc) = b
abc(2,Nabc) = a
abc(3,Nabc) = b
Pabc(Nabc) = -1.d0/(f_v(a) + 2.d0*f_v(b))
enddo
enddo
do i8=1,Nabc
iorder(i8) = i8
enddo
! Sort triplets in decreasing Pabc
call dsort_big(Pabc, iorder, Nabc)
! Normalize
norm = 0.d0
do i8=Nabc,1,-1
norm = norm + Pabc(i8)
enddo
norm = 1.d0/norm
do i8=1,Nabc
Pabc(i8) = Pabc(i8) * norm
enddo
call i8set_order_big(abc, iorder, Nabc)
! Cumulative distribution for sampling
waccu(Nabc) = 0.d0
do i8=Nabc-1,1,-1
waccu(i8) = waccu(i8+1) - Pabc(i8+1)
enddo
waccu(:) = waccu(:) + 1.d0
logical :: converged, do_comp
double precision :: eta, variance, error, sample
double precision :: t00, t01
integer*8 :: ieta, Ncomputed
integer*8, external :: binary_search
integer :: nbuckets
nbuckets = 100
double precision, allocatable :: wsum(:)
allocate(wsum(nbuckets))
converged = .False.
Ncomputed = 0_8
energy = 0.d0
variance = 0.d0
memo(:) = 0.d0
sampled(:) = -1_8
integer*8 :: ileft, iright, imin
ileft = 1_8
iright = Nabc
integer*8, allocatable :: bounds(:,:)
allocate (bounds(2,nbuckets))
do isample=1,nbuckets
eta = 1.d0/dble(nbuckets) * dble(isample)
ieta = binary_search(waccu,eta,Nabc,ileft,iright)
bounds(1,isample) = ileft
bounds(2,isample) = ieta
ileft = ieta+1
wsum(isample) = sum( Pabc(bounds(1,isample):bounds(2,isample) ) )
enddo
Pabc(:) = 1.d0/Pabc(:)
print '(A)', ''
print '(A)', ' +----------------------+--------------+----------+'
print '(A)', ' | E(CCSD(T)) | Error | % |'
print '(A)', ' +----------------------+--------------+----------+'
call wall_time(t00)
imin = 1_8
!$OMP PARALLEL &
!$OMP PRIVATE(ieta,eta,a,b,c,kiter,isample) &
!$OMP DEFAULT(SHARED)
do kiter=1,Nabc
!$OMP MASTER
do while ((imin <= Nabc).and.(sampled(imin)>-1_8))
imin = imin+1
enddo
! Deterministic part
if (imin < Nabc) then
ieta=imin
sampled(ieta) = 0_8
a = abc(1,ieta)
b = abc(2,ieta)
c = abc(3,ieta)
Ncomputed += 1_8
!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(a,b,c,ieta)
if (a/=c) then
memo(ieta) = ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov, &
X_ooov,X_oovv,X_vovv,f_o,f_v) / 3.d0
else
memo(ieta) = ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov, &
X_ooov,X_oovv,X_vovv,f_o,f_v) / 3.d0
endif
!$OMP END TASK
endif
! Stochastic part
call random_number(eta)
do isample=1,nbuckets
if (imin >= bounds(2,isample)) then
cycle
endif
ieta = binary_search(waccu,(eta + dble(isample-1))/dble(nbuckets),Nabc)
if (sampled(ieta) == -1_8) then
sampled(ieta) = 0_8
a = abc(1,ieta)
b = abc(2,ieta)
c = abc(3,ieta)
Ncomputed += 1_8
!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(a,b,c,ieta)
if (a/=c) then
memo(ieta) = ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov, &
X_ooov,X_oovv,X_vovv,f_o,f_v) / 3.d0
else
memo(ieta) = ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov, &
X_ooov,X_oovv,X_vovv,f_o,f_v) / 3.d0
endif
!$OMP END TASK
endif
sampled(ieta) = sampled(ieta)+1_8
enddo
call wall_time(t01)
if ((t01-t00 > 1.0d0).or.(imin >= Nabc)) then
t00 = t01
!$OMP TASKWAIT
double precision :: ET, ET2
double precision :: energy_stoch, energy_det
double precision :: scale
double precision :: w
double precision :: tmp
energy_stoch = 0.d0
energy_det = 0.d0
norm = 0.d0
scale = 1.d0
ET = 0.d0
ET2 = 0.d0
do isample=1,nbuckets
if (imin >= bounds(2,isample)) then
energy_det = energy_det + sum(memo(bounds(1,isample):bounds(2,isample)))
scale = scale - wsum(isample)
else
exit
endif
enddo
do ieta=bounds(1,isample), Nabc
w = dble(max(sampled(ieta),0_8))
tmp = w * memo(ieta) * Pabc(ieta)
ET = ET + tmp
ET2 = ET2 + tmp * memo(ieta) * Pabc(ieta)
norm = norm + w
enddo
norm = norm/scale
if (norm > 0.d0) then
energy_stoch = ET / norm
variance = ET2 / norm - energy_stoch*energy_stoch
endif
energy = energy_det + energy_stoch
print '('' | '',F20.8, '' | '', E12.4,'' | '', F8.2,'' |'')', eccsd+energy, dsqrt(variance/(norm-1.d0)), 100.*real(Ncomputed)/real(Nabc)
endif
!$OMP END MASTER
if (imin >= Nabc) exit
enddo
!$OMP END PARALLEL
print '(A)', ' +----------------------+--------------+----------+'
print '(A)', ''
deallocate(X_vovv,X_ooov,T_voov,T_oovv)
end
integer*8 function binary_search(arr, key, size)
implicit none
BEGIN_DOC
! Searches the key in array arr(1:size) between l_in and r_in, and returns its index
END_DOC
integer*8 :: size, i, j, mid, l_in, r_in
double precision, dimension(size) :: arr(1:size)
double precision :: key
i = 1_8
j = size
do while (j >= i)
mid = i + (j - i) / 2
if (arr(mid) >= key) then
if (mid > 1 .and. arr(mid - 1) < key) then
binary_search = mid
return
end if
j = mid - 1
else if (arr(mid) < key) then
i = mid + 1
else
binary_search = mid + 1
return
end if
end do
binary_search = i
end function binary_search

30
src/mo_two_e_ints/cholesky.irp.f
View File

@ -6,11 +6,41 @@ BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_ao_num
integer :: k
print *, 'AO->MO Transformation of Cholesky vectors'
!$OMP PARALLEL DO PRIVATE(k)
do k=1,cholesky_ao_num
call ao_to_mo(cholesky_ao(1,1,k),ao_num,cholesky_mo(1,1,k),mo_num)
enddo
!$OMP END PARALLEL DO
print *, ''
END_PROVIDER
BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_ao_num, mo_num, mo_num) ]
implicit none
BEGIN_DOC
! Cholesky vectors in MO basis
END_DOC
integer :: i,j,k
double precision, allocatable :: buffer(:,:)
print *, 'AO->MO Transformation of Cholesky vectors .'
!$OMP PARALLEL PRIVATE(i,j,k,buffer)
allocate(buffer(mo_num,mo_num))
!$OMP DO SCHEDULE(static)
do k=1,cholesky_ao_num
call ao_to_mo(cholesky_ao(1,1,k),ao_num,buffer,mo_num)
do j=1,mo_num
do i=1,mo_num
cholesky_mo_transp(k,i,j) = buffer(i,j)
enddo
enddo
enddo
!$OMP END DO
deallocate(buffer)
!$OMP END PARALLEL
print *, ''
END_PROVIDER

70
src/mo_two_e_ints/integrals_3_index.irp.f
View File

@ -4,24 +4,68 @@
BEGIN_DOC
! big_array_coulomb_integrals(j,i,k) = <ij|kj> = (ik|jj)
!
! big_array_exchange_integrals(i,j,k) = <ij|jk> = (ij|kj)
! big_array_exchange_integrals(j,i,k) = <ij|jk> = (ij|kj)
END_DOC
integer :: i,j,k,l
integer :: i,j,k,l,a
double precision :: get_two_e_integral
double precision :: integral
do k = 1, mo_num
do i = 1, mo_num
do j = 1, mo_num
l = j
integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
big_array_coulomb_integrals(j,i,k) = integral
l = j
integral = get_two_e_integral(i,j,l,k,mo_integrals_map)
big_array_exchange_integrals(j,i,k) = integral
if (do_ao_cholesky) then
double precision, allocatable :: buffer_jj(:,:), buffer(:,:,:)
allocate(buffer_jj(cholesky_ao_num,mo_num), buffer(mo_num,mo_num,mo_num))
do j=1,mo_num
buffer_jj(:,j) = cholesky_mo_transp(:,j,j)
enddo
call dgemm('T','N', mo_num*mo_num,mo_num,cholesky_ao_num, 1.d0, &
cholesky_mo_transp, cholesky_ao_num, &
buffer_jj, cholesky_ao_num, 0.d0, &
buffer, mo_num*mo_num)
do k = 1, mo_num
do i = 1, mo_num
do j = 1, mo_num
big_array_coulomb_integrals(j,i,k) = buffer(i,k,j)
enddo
enddo
enddo
deallocate(buffer_jj)
allocate(buffer_jj(mo_num,mo_num))
do j = 1, mo_num
call dgemm('T','N',mo_num,mo_num,cholesky_ao_num, 1.d0, &
cholesky_mo_transp(1,1,j), cholesky_ao_num, &
cholesky_mo_transp(1,1,j), cholesky_ao_num, 0.d0, &
buffer_jj, mo_num)
do k=1,mo_num
do i=1,mo_num
big_array_exchange_integrals(j,i,k) = buffer_jj(i,k)
enddo
enddo
enddo
deallocate(buffer_jj)
else
do k = 1, mo_num
do i = 1, mo_num
do j = 1, mo_num
l = j
integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
big_array_coulomb_integrals(j,i,k) = integral
l = j
integral = get_two_e_integral(i,j,l,k,mo_integrals_map)
big_array_exchange_integrals(j,i,k) = integral
enddo
enddo
enddo
enddo
enddo
endif
END_PROVIDER

27
src/mo_two_e_ints/mo_bi_integrals.irp.f
View File

@ -1353,15 +1353,30 @@ END_PROVIDER
integer :: i,j
double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map
mo_two_e_integrals_jj = 0.d0
mo_two_e_integrals_jj_exchange = 0.d0
if (do_ao_cholesky) then
do j=1,mo_num
do i=1,mo_num
!TODO: use dgemm
mo_two_e_integrals_jj(i,j) = sum(cholesky_mo_transp(:,i,i)*cholesky_mo_transp(:,j,j))
mo_two_e_integrals_jj_exchange(i,j) = sum(cholesky_mo_transp(:,i,j)*cholesky_mo_transp(:,j,i))
enddo
enddo
else
do j=1,mo_num
do i=1,mo_num
mo_two_e_integrals_jj(i,j) = get_two_e_integral(i,j,i,j,mo_integrals_map)
mo_two_e_integrals_jj_exchange(i,j) = get_two_e_integral(i,j,j,i,mo_integrals_map)
enddo
enddo
endif
do j=1,mo_num
do i=1,mo_num
mo_two_e_integrals_jj(i,j) = get_two_e_integral(i,j,i,j,mo_integrals_map)
mo_two_e_integrals_jj_exchange(i,j) = get_two_e_integral(i,j,j,i,mo_integrals_map)
mo_two_e_integrals_jj_anti(i,j) = mo_two_e_integrals_jj(i,j) - mo_two_e_integrals_jj_exchange(i,j)
mo_two_e_integrals_jj_anti(i,j) = mo_two_e_integrals_jj(i,j) - mo_two_e_integrals_jj_exchange(i,j)
enddo
enddo

30
src/trexio/EZFIO.cfg
View File

@ -10,11 +10,17 @@ doc: Name of the exported TREXIO file
interface: ezfio, ocaml, provider
default: None
[export_rdm]
[export_basis]
type: logical
doc: If True, export two-body reduced density matrix
doc: If True, export basis set and AOs
interface: ezfio, ocaml, provider
default: False
default: True
[export_mos]
type: logical
doc: If True, export basis set and AOs
interface: ezfio, ocaml, provider
default: True
[export_ao_one_e_ints]
type: logical
@ -22,12 +28,6 @@ doc: If True, export one-electron integrals in AO basis
interface: ezfio, ocaml, provider
default: False
[export_mo_one_e_ints]
type: logical
doc: If True, export one-electron integrals in MO basis
interface: ezfio, ocaml, provider
default: False
[export_ao_two_e_ints]
type: logical
doc: If True, export two-electron integrals in AO basis
@ -40,6 +40,12 @@ doc: If True, export Cholesky-decomposed two-electron integrals in AO basis
interface: ezfio, ocaml, provider
default: False
[export_mo_one_e_ints]
type: logical
doc: If True, export one-electron integrals in MO basis
interface: ezfio, ocaml, provider
default: False
[export_mo_two_e_ints]
type: logical
doc: If True, export two-electron integrals in MO basis
@ -52,3 +58,9 @@ doc: If True, export Cholesky-decomposed two-electron integrals in MO basis
interface: ezfio, ocaml, provider
default: False
[export_rdm]
type: logical
doc: If True, export two-body reduced density matrix
interface: ezfio, ocaml, provider
default: False

2
src/trexio/export_trexio.irp.f
View File

@ -2,6 +2,6 @@ program export_trexio_prog
implicit none
read_wf = .True.
SOFT_TOUCH read_wf
call export_trexio
call export_trexio(.False.)
end

176
src/trexio/export_trexio_routines.irp.f
View File

@ -1,15 +1,17 @@
subroutine export_trexio
subroutine export_trexio(update)
use trexio
implicit none
BEGIN_DOC
! Exports the wave function in TREXIO format
END_DOC
logical, intent(in) :: update
integer(trexio_t) :: f(N_states) ! TREXIO file handle
integer(trexio_exit_code) :: rc
integer :: k
double precision, allocatable :: factor(:)
character*(256) :: filenames(N_states)
character :: rw
filenames(1) = trexio_filename
do k=2,N_states
@ -18,15 +20,26 @@ subroutine export_trexio
do k=1,N_states
print *, 'TREXIO file : ', trim(filenames(k))
call system('test -f '//trim(filenames(k))//' && mv '//trim(filenames(k))//' '//trim(filenames(k))//'.bak')
if (update) then
call system('test -f '//trim(filenames(k))//' && cp -r '//trim(filenames(k))//' '//trim(filenames(k))//'.bak')
else
call system('test -f '//trim(filenames(k))//' && mv '//trim(filenames(k))//' '//trim(filenames(k))//'.bak')
endif
enddo
print *, ''
if (update) then
rw = 'u'
else
rw = 'w'
endif
do k=1,N_states
if (backend == 0) then
f(k) = trexio_open(filenames(k), 'u', TREXIO_HDF5, rc)
f(k) = trexio_open(filenames(k), rw, TREXIO_HDF5, rc)
else if (backend == 1) then
f(k) = trexio_open(filenames(k), 'u', TREXIO_TEXT, rc)
f(k) = trexio_open(filenames(k), rw, TREXIO_TEXT, rc)
endif
if (f(k) == 0_8) then
print *, 'Unable to open TREXIO file for writing'
@ -171,92 +184,95 @@ subroutine export_trexio
endif
if (export_basis) then
! Basis
! -----
print *, 'Basis'
print *, 'Basis'
rc = trexio_write_basis_type(f(1), 'Gaussian', len('Gaussian'))
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_type(f(1), 'Gaussian', len('Gaussian'))
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_prim_num(f(1), prim_num)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_prim_num(f(1), prim_num)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_shell_num(f(1), shell_num)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_shell_num(f(1), shell_num)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_nucleus_index(f(1), basis_nucleus_index)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_nucleus_index(f(1), basis_nucleus_index)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_shell_ang_mom(f(1), shell_ang_mom)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_shell_ang_mom(f(1), shell_ang_mom)
call trexio_assert(rc, TREXIO_SUCCESS)
allocate(factor(shell_num))
! if (ao_normalized) then
! factor(1:shell_num) = shell_normalization_factor(1:shell_num)
! else
factor(1:shell_num) = 1.d0
! endif
rc = trexio_write_basis_shell_factor(f(1), factor)
call trexio_assert(rc, TREXIO_SUCCESS)
allocate(factor(shell_num))
if (ao_normalized) then
factor(1:shell_num) = shell_normalization_factor(1:shell_num)
else
factor(1:shell_num) = 1.d0
endif
rc = trexio_write_basis_shell_factor(f(1), factor)
call trexio_assert(rc, TREXIO_SUCCESS)
deallocate(factor)
deallocate(factor)
rc = trexio_write_basis_shell_index(f(1), shell_index)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_shell_index(f(1), shell_index)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_exponent(f(1), prim_expo)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_exponent(f(1), prim_expo)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_coefficient(f(1), prim_coef)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_coefficient(f(1), prim_coef)
call trexio_assert(rc, TREXIO_SUCCESS)
allocate(factor(prim_num))
if (primitives_normalized) then
factor(1:prim_num) = prim_normalization_factor(1:prim_num)
else
factor(1:prim_num) = 1.d0
endif
rc = trexio_write_basis_prim_factor(f(1), factor)
call trexio_assert(rc, TREXIO_SUCCESS)
deallocate(factor)
allocate(factor(prim_num))
if (primitives_normalized) then
factor(1:prim_num) = prim_normalization_factor(1:prim_num)
else
factor(1:prim_num) = 1.d0
endif
rc = trexio_write_basis_prim_factor(f(1), factor)
call trexio_assert(rc, TREXIO_SUCCESS)
deallocate(factor)
! Atomic orbitals
! ---------------
print *, 'AOs'
print *, 'AOs'
rc = trexio_write_ao_num(f(1), ao_num)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_num(f(1), ao_num)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_cartesian(f(1), 1)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_cartesian(f(1), 1)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_shell(f(1), ao_shell)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_shell(f(1), ao_shell)
call trexio_assert(rc, TREXIO_SUCCESS)
integer :: i, pow0(3), powA(3), j, l, nz
double precision :: normA, norm0, C_A(3), overlap_x, overlap_z, overlap_y, c
nz=100
integer :: i, pow0(3), powA(3), j, l, nz
double precision :: normA, norm0, C_A(3), overlap_x, overlap_z, overlap_y, c
nz=100
C_A(1) = 0.d0
C_A(2) = 0.d0
C_A(3) = 0.d0
C_A(1) = 0.d0
C_A(2) = 0.d0
C_A(3) = 0.d0
allocate(factor(ao_num))
if (ao_normalized) then
do i=1,ao_num
l = ao_first_of_shell(ao_shell(i))
factor(i) = (ao_coef_normalized(i,1)+tiny(1.d0))/(ao_coef_normalized(l,1)+tiny(1.d0))
enddo
else
factor(:) = 1.d0
endif
rc = trexio_write_ao_normalization(f(1), factor)
call trexio_assert(rc, TREXIO_SUCCESS)
deallocate(factor)
allocate(factor(ao_num))
if (ao_normalized) then
do i=1,ao_num
l = ao_first_of_shell(ao_shell(i))
factor(i) = (ao_coef_normalized(i,1)+tiny(1.d0))/(ao_coef_normalized(l,1)+tiny(1.d0))
enddo
else
factor(:) = 1.d0
endif
rc = trexio_write_ao_normalization(f(1), factor)
call trexio_assert(rc, TREXIO_SUCCESS)
deallocate(factor)
! One-e AO integrals
! ------------------
@ -375,28 +391,30 @@ subroutine export_trexio
! Molecular orbitals
! ------------------
print *, 'MOs'
if (export_mos) then
print *, 'MOs'
rc = trexio_write_mo_type(f(1), mo_label, len(trim(mo_label)))
call trexio_assert(rc, TREXIO_SUCCESS)
do k=1,N_states
rc = trexio_write_mo_num(f(k), mo_num)
rc = trexio_write_mo_type(f(1), mo_label, len(trim(mo_label)))
call trexio_assert(rc, TREXIO_SUCCESS)
enddo
rc = trexio_write_mo_coefficient(f(1), mo_coef)
call trexio_assert(rc, TREXIO_SUCCESS)
do k=1,N_states
rc = trexio_write_mo_num(f(k), mo_num)
call trexio_assert(rc, TREXIO_SUCCESS)
enddo
if ( (trim(mo_label) == 'Canonical').and. &
(export_mo_two_e_ints_cholesky.or.export_mo_two_e_ints) ) then
rc = trexio_write_mo_energy(f(1), fock_matrix_diag_mo)
rc = trexio_write_mo_coefficient(f(1), mo_coef)
call trexio_assert(rc, TREXIO_SUCCESS)
if ( (trim(mo_label) == 'Canonical').and. &
(export_mo_two_e_ints_cholesky.or.export_mo_two_e_ints) ) then
rc = trexio_write_mo_energy(f(1), fock_matrix_diag_mo)
call trexio_assert(rc, TREXIO_SUCCESS)
endif
rc = trexio_write_mo_class(f(1), mo_class, len(mo_class(1)))
call trexio_assert(rc, TREXIO_SUCCESS)
endif
rc = trexio_write_mo_class(f(1), mo_class, len(mo_class(1)))
call trexio_assert(rc, TREXIO_SUCCESS)
! One-e MO integrals
! ------------------

136
src/trexio/import_trexio_integrals.irp.f
View File

@ -3,6 +3,7 @@ program import_integrals_ao
implicit none
integer(trexio_t) :: f ! TREXIO file handle
integer(trexio_exit_code) :: rc
PROVIDE mo_num
f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc)
if (f == 0_8) then
@ -42,10 +43,10 @@ subroutine run(f)
if (trexio_has_nucleus_repulsion(f) == TREXIO_SUCCESS) then
rc = trexio_read_nucleus_repulsion(f, s)
call trexio_assert(rc, TREXIO_SUCCESS)
if (rc /= TREXIO_SUCCESS) then
print *, irp_here, rc
print *, 'Error reading nuclear repulsion'
call trexio_assert(rc, TREXIO_SUCCESS)
stop -1
endif
call ezfio_set_nuclei_nuclear_repulsion(s)
@ -63,6 +64,7 @@ subroutine run(f)
if (rc /= TREXIO_SUCCESS) then
print *, irp_here
print *, 'Error reading AO overlap'
call trexio_assert(rc, TREXIO_SUCCESS)
stop -1
endif
call ezfio_set_ao_one_e_ints_ao_integrals_overlap(A)
@ -74,6 +76,7 @@ subroutine run(f)
if (rc /= TREXIO_SUCCESS) then
print *, irp_here
print *, 'Error reading AO kinetic integrals'
call trexio_assert(rc, TREXIO_SUCCESS)
stop -1
endif
call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(A)
@ -85,6 +88,7 @@ subroutine run(f)
! if (rc /= TREXIO_SUCCESS) then
! print *, irp_here
! print *, 'Error reading AO ECP local integrals'
! call trexio_assert(rc, TREXIO_SUCCESS)
! stop -1
! endif
! call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A)
@ -96,6 +100,7 @@ subroutine run(f)
if (rc /= TREXIO_SUCCESS) then
print *, irp_here
print *, 'Error reading AO potential N-e integrals'
call trexio_assert(rc, TREXIO_SUCCESS)
stop -1
endif
call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A)
@ -106,41 +111,112 @@ subroutine run(f)
! AO 2e integrals
! ---------------
PROVIDE ao_integrals_map
integer*4 :: BUFSIZE
BUFSIZE=ao_num**2
allocate(buffer_i(BUFSIZE), buffer_values(BUFSIZE))
allocate(Vi(4,BUFSIZE), V(BUFSIZE))
rc = trexio_has_ao_2e_int(f)
PROVIDE ao_num
if (rc /= TREXIO_HAS_NOT) then
PROVIDE ao_integrals_map
integer*8 :: offset, icount
integer*4 :: BUFSIZE
BUFSIZE=ao_num**2
allocate(buffer_i(BUFSIZE), buffer_values(BUFSIZE))
allocate(Vi(4,BUFSIZE), V(BUFSIZE))
offset = 0_8
icount = BUFSIZE
rc = TREXIO_SUCCESS
do while (icount == size(V))
rc = trexio_read_ao_2e_int_eri(f, offset, icount, Vi, V)
do m=1,icount
i = Vi(1,m)
j = Vi(2,m)
k = Vi(3,m)
l = Vi(4,m)
integral = V(m)
call two_e_integrals_index(i, j, k, l, buffer_i(m) )
buffer_values(m) = integral
enddo
call insert_into_ao_integrals_map(int(icount,4),buffer_i,buffer_values)
offset = offset + icount
integer*8 :: offset, icount
offset = 0_8
icount = BUFSIZE
rc = TREXIO_SUCCESS
do while (icount == size(V))
rc = trexio_read_ao_2e_int_eri(f, offset, icount, Vi, V)
do m=1,icount
i = Vi(1,m)
j = Vi(2,m)
k = Vi(3,m)
l = Vi(4,m)
integral = V(m)
call two_e_integrals_index(i, j, k, l, buffer_i(m) )
buffer_values(m) = integral
enddo
call insert_into_ao_integrals_map(int(icount,4),buffer_i,buffer_values)
offset = offset + icount
if (rc /= TREXIO_SUCCESS) then
exit
endif
end do
n_integrals = offset
call map_sort(ao_integrals_map)
call map_unique(ao_integrals_map)
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
deallocate(buffer_i, buffer_values, Vi, V)
print *, 'AO integrals read from TREXIO file'
else
print *, 'AO integrals not found in TREXIO file'
endif
! MO integrals
! ------------
allocate(A(mo_num, mo_num))
if (trexio_has_mo_1e_int_core_hamiltonian(f) == TREXIO_SUCCESS) then
rc = trexio_read_mo_1e_int_core_hamiltonian(f, A)
if (rc /= TREXIO_SUCCESS) then
exit
print *, irp_here
print *, 'Error reading MO 1e integrals'
call trexio_assert(rc, TREXIO_SUCCESS)
stop -1
endif
end do
n_integrals = offset
call ezfio_set_mo_one_e_ints_mo_one_e_integrals(A)
call ezfio_set_mo_one_e_ints_io_mo_one_e_integrals('Read')
endif
deallocate(A)
call map_sort(ao_integrals_map)
call map_unique(ao_integrals_map)
! MO 2e integrals
! ---------------
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
rc = trexio_has_mo_2e_int(f)
if (rc /= TREXIO_HAS_NOT) then
BUFSIZE=mo_num**2
allocate(buffer_i(BUFSIZE), buffer_values(BUFSIZE))
allocate(Vi(4,BUFSIZE), V(BUFSIZE))
offset = 0_8
icount = BUFSIZE
rc = TREXIO_SUCCESS
do while (icount == size(V))
rc = trexio_read_mo_2e_int_eri(f, offset, icount, Vi, V)
do m=1,icount
i = Vi(1,m)
j = Vi(2,m)
k = Vi(3,m)
l = Vi(4,m)
integral = V(m)
call two_e_integrals_index(i, j, k, l, buffer_i(m) )
buffer_values(m) = integral
enddo
call map_append(mo_integrals_map, buffer_i, buffer_values, int(icount,4))
offset = offset + icount
if (rc /= TREXIO_SUCCESS) then
exit
endif
end do
n_integrals = offset
call map_sort(mo_integrals_map)
call map_unique(mo_integrals_map)
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('Read')
deallocate(buffer_i, buffer_values, Vi, V)
print *, 'MO integrals read from TREXIO file'
else
print *, 'MO integrals not found in TREXIO file'
endif
end

129
src/utils/integration.irp.f
View File

@ -468,6 +468,112 @@ end subroutine
subroutine multiply_poly_0c(b,c,nc,d,nd)
implicit none
BEGIN_DOC
! Multiply two polynomials
! D(t) += B(t)*C(t)
END_DOC
integer, intent(in) :: nc
integer, intent(out) :: nd
double precision, intent(in) :: b(0:0), c(0:nc)
double precision, intent(inout) :: d(0:0+nc)
integer :: ic
do ic = 0,nc
d(ic) = d(ic) + c(ic) * b(0)
enddo
do nd = nc,0,-1
if (d(nd) /= 0.d0) exit
enddo
end
subroutine multiply_poly_1c(b,c,nc,d,nd)
implicit none
BEGIN_DOC
! Multiply two polynomials
! D(t) += B(t)*C(t)
END_DOC
integer, intent(in) :: nc
integer, intent(out) :: nd
double precision, intent(in) :: b(0:1), c(0:nc)
double precision, intent(inout) :: d(0:1+nc)
integer :: ic, id
if(nc < 0) return
do ic = 0,nc
d( ic) = d( ic) + c(ic) * b(0)
d(1+ic) = d(1+ic) + c(ic) * b(1)
enddo
do nd = nc+1,0,-1
if (d(nd) /= 0.d0) exit
enddo
end
subroutine multiply_poly_2c(b,c,nc,d,nd)
implicit none
BEGIN_DOC
! Multiply two polynomials
! D(t) += B(t)*C(t)
END_DOC
integer, intent(in) :: nc
integer, intent(out) :: nd
double precision, intent(in) :: b(0:2), c(0:nc)
double precision, intent(inout) :: d(0:2+nc)
integer :: ic, id, k
if (nc <0) return
do ic = 0,nc
d( ic) = d( ic) + c(ic) * b(0)
d(1+ic) = d(1+ic) + c(ic) * b(1)
d(2+ic) = d(2+ic) + c(ic) * b(2)
enddo
do nd = nc+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
end
subroutine multiply_poly_3c(b,c,nc,d,nd)
implicit none
BEGIN_DOC
! Multiply two polynomials
! D(t) += B(t)*C(t)
END_DOC
integer, intent(in) :: nc
integer, intent(out) :: nd
double precision, intent(in) :: b(0:3), c(0:nc)
double precision, intent(inout) :: d(0:3+nc)
integer :: ic, id
if (nc <0) return
do ic = 1,nc
d( ic) = d(1+ic) + c(ic) * b(0)
d(1+ic) = d(1+ic) + c(ic) * b(1)
d(2+ic) = d(1+ic) + c(ic) * b(2)
d(3+ic) = d(1+ic) + c(ic) * b(3)
enddo
do nd = nc+3,0,-1
if (d(nd) /= 0.d0) exit
enddo
end
subroutine multiply_poly(b,nb,c,nc,d,nd)
@ -484,29 +590,16 @@ subroutine multiply_poly(b,nb,c,nc,d,nd)
integer :: ndtmp
integer :: ib, ic, id, k
if(ior(nc,nb) >= 0) then ! True if nc>=0 and nb>=0
continue
else
return
endif
ndtmp = nb+nc
if(ior(nc,nb) < 0) return !False if nc>=0 and nb>=0
do ic = 0,nc
d(ic) = d(ic) + c(ic) * b(0)
enddo
do ib=1,nb
d(ib) = d(ib) + c(0) * b(ib)
do ic = 1,nc
do ib=0,nb
do ic = 0,nc
d(ib+ic) = d(ib+ic) + c(ic) * b(ib)
enddo
enddo
do nd = ndtmp,0,-1
if (d(nd) == 0.d0) then
cycle
endif
exit
do nd = nb+nc,0,-1
if (d(nd) /= 0.d0) exit
enddo
end

30
src/utils/linear_algebra.irp.f
View File

@ -1823,41 +1823,39 @@ subroutine pivoted_cholesky( A, rank, tol, ndim, U)
! U is allocated inside this subroutine
! rank is the number of Cholesky vectors depending on tol
!
integer :: ndim
integer, intent(inout) :: rank
double precision, dimension(ndim, ndim), intent(inout) :: A
double precision, dimension(ndim, rank), intent(out) :: U
double precision, intent(in) :: tol
integer :: ndim
integer, intent(inout) :: rank
double precision, intent(inout) :: A(ndim, ndim)
double precision, intent(out) :: U(ndim, rank)
double precision, intent(in) :: tol
integer, dimension(:), allocatable :: piv
double precision, dimension(:), allocatable :: work
character, parameter :: uplo = "U"
integer :: N, LDA
integer :: LDA
integer :: info
integer :: k, l, rank0
external :: dpstrf
rank0 = rank
N = size(A, dim=1)
LDA = N
allocate(piv(N))
allocate(work(2*N))
call dpstrf(uplo, N, A, LDA, piv, rank, tol, work, info)
LDA = ndim
allocate(piv(ndim))
allocate(work(2*ndim))
call dpstrf(uplo, ndim, A, LDA, piv, rank, tol, work, info)
if (rank > rank0) then
print *, 'Bug: rank > rank0 in pivoted cholesky. Increase rank before calling'
stop
end if
do k = 1, N
A(k+1:, k) = 0.00D+0
do k = 1, ndim
A(k+1:ndim, k) = 0.00D+0
end do
! TODO: It should be possible to use only one vector of size (1:rank) as a buffer
! to do the swapping in-place
U(:,:) = 0.00D+0
do k = 1, N
do k = 1, ndim
l = piv(k)
U(l, :) = A(1:rank, k)
U(l, 1:rank) = A(1:rank, k)
end do
end subroutine pivoted_cholesky

5
src/utils_cc/energy.irp.f
View File

@ -5,9 +5,8 @@ subroutine det_energy(det,energy)
integer(bit_kind), intent(in) :: det
double precision, intent(out) :: energy
double precision, external :: diag_H_mat_elem
call i_H_j(det,det,N_int,energy)
energy = diag_H_mat_elem(det,N_int) + nuclear_repulsion
energy = energy + nuclear_repulsion
end

197
src/utils_cc/mo_integrals_cc.irp.f
View File

@ -13,7 +13,7 @@ subroutine gen_f_space(det,n1,n2,list1,list2,f)
integer :: i1,i2,idx1,idx2
allocate(tmp_F(mo_num,mo_num))
call get_fock_matrix_spin(det,1,tmp_F)
!$OMP PARALLEL &
@ -32,7 +32,7 @@ subroutine gen_f_space(det,n1,n2,list1,list2,f)
!$OMP END PARALLEL
deallocate(tmp_F)
end
! V
@ -45,63 +45,66 @@ subroutine gen_v_space(n1,n2,n3,n4,list1,list2,list3,list4,v)
integer, intent(in) :: list1(n1),list2(n2),list3(n3),list4(n4)
double precision, intent(out) :: v(n1,n2,n3,n4)
integer :: i1,i2,i3,i4,idx1,idx2,idx3,idx4
double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map
integer :: i1,i2,i3,i4,idx1,idx2,idx3,idx4,k
double precision, allocatable :: buffer(:,:,:)
!$OMP PARALLEL &
!$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,mo_integrals_map) &
!$OMP PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4)&
!$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,mo_num,cholesky_mo_transp,cholesky_ao_num) &
!$OMP PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4,k,buffer)&
!$OMP DEFAULT(NONE)
!$OMP DO collapse(3)
allocate(buffer(mo_num,mo_num,mo_num))
!$OMP DO
do i4 = 1, n4
do i3 = 1, n3
do i2 = 1, n2
idx4 = list4(i4)
call dgemm('T','N', mo_num*mo_num, mo_num, cholesky_ao_num, 1.d0, &
cholesky_mo_transp, cholesky_ao_num, &
cholesky_mo_transp(1,1,idx4), cholesky_ao_num, 0.d0, buffer, mo_num*mo_num)
do i2 = 1, n2
idx2 = list2(i2)
do i3 = 1, n3
idx3 = list3(i3)
do i1 = 1, n1
idx4 = list4(i4)
idx3 = list3(i3)
idx2 = list2(i2)
idx1 = list1(i1)
v(i1,i2,i3,i4) = get_two_e_integral(idx1,idx2,idx3,idx4,mo_integrals_map)
v(i1,i2,i3,i4) = buffer(idx1,idx3,idx2)
enddo
enddo
enddo
enddo
!$OMP END DO
deallocate(buffer)
!$OMP END PARALLEL
end
! full
BEGIN_PROVIDER [double precision, cc_space_v, (mo_num,mo_num,mo_num,mo_num)]
implicit none
integer :: i,j,k,l
double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map
integer :: i1,i2,i3,i4,k
double precision, allocatable :: buffer(:,:,:)
!$OMP PARALLEL &
!$OMP SHARED(cc_space_v,mo_num,mo_integrals_map) &
!$OMP PRIVATE(i,j,k,l) &
!$OMP SHARED(cc_space_v,mo_num,cholesky_mo_transp,cholesky_ao_num) &
!$OMP PRIVATE(i1,i2,i3,i4,k,buffer)&
!$OMP DEFAULT(NONE)
!$OMP DO collapse(3)
do l = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do i = 1, mo_num
cc_space_v(i,j,k,l) = get_two_e_integral(i,j,k,l,mo_integrals_map)
allocate(buffer(mo_num,mo_num,mo_num))
!$OMP DO
do i4 = 1, mo_num
call dgemm('T','N', mo_num*mo_num, mo_num, cholesky_ao_num, 1.d0, &
cholesky_mo_transp, cholesky_ao_num, &
cholesky_mo_transp(1,1,i4), cholesky_ao_num, 0.d0, buffer, mo_num*mo_num)
do i2 = 1, mo_num
do i3 = 1, mo_num
do i1 = 1, mo_num
cc_space_v(i1,i2,i3,i4) = buffer(i1,i3,i2)
enddo
enddo
enddo
enddo
!$OMP END DO
deallocate(buffer)
!$OMP END PARALLEL
END_PROVIDER
! oooo
@ -280,7 +283,7 @@ BEGIN_PROVIDER [double precision, cc_space_v_ppqq, (cc_n_mo, cc_n_mo)]
allocate(tmp_v(cc_n_mo,cc_n_mo,cc_n_mo,cc_n_mo))
call gen_v_space(cc_n_mo,cc_n_mo,cc_n_mo,cc_n_mo, cc_list_gen,cc_list_gen,cc_list_gen,cc_list_gen, tmp_v)
do q = 1, cc_n_mo
do p = 1, cc_n_mo
cc_space_v_ppqq(p,q) = tmp_v(p,p,q,q)
@ -382,7 +385,7 @@ BEGIN_PROVIDER [double precision, cc_space_v_aabb, (cc_nVa,cc_nVa)]
enddo
FREE cc_space_v_vvvv
END_PROVIDER
! iaia
@ -467,7 +470,7 @@ BEGIN_PROVIDER [double precision, cc_space_w_oovv, (cc_nOa, cc_nOa, cc_nVa, cc_n
integer :: i,j,a,b
allocate(tmp_v(cc_nOa,cc_nOa,cc_nVa,cc_nVa))
call gen_v_space(cc_nOa,cc_nOa,cc_nVa,cc_nVa, cc_list_occ,cc_list_occ,cc_list_vir,cc_list_vir, tmp_v)
!$OMP PARALLEL &
@ -501,7 +504,7 @@ BEGIN_PROVIDER [double precision, cc_space_w_vvoo, (cc_nVa, cc_nVa, cc_nOa, cc_n
integer :: i,j,a,b
allocate(tmp_v(cc_nVa,cc_nVa,cc_nOa,cc_nOa))
call gen_v_space(cc_nVa,cc_nVa,cc_nOa,cc_nOa, cc_list_vir,cc_list_vir,cc_list_occ,cc_list_occ, tmp_v)
!$OMP PARALLEL &
@ -613,7 +616,7 @@ subroutine shift_idx_spin(s,n_S,shift)
else
shift = n_S(1)
endif
end
! F
@ -626,21 +629,22 @@ subroutine gen_f_spin(det, n1,n2, n1_S,n2_S, list1,list2, dim1,dim2, f)
! Compute the Fock matrix corresponding to two lists of spin orbitals.
! Ex: occ/occ, occ/vir,...
END_DOC
integer(bit_kind), intent(in) :: det(N_int,2)
integer, intent(in) :: n1,n2, n1_S(2), n2_S(2)
integer, intent(in) :: list1(n1,2), list2(n2,2)
integer, intent(in) :: dim1, dim2
double precision, intent(out) :: f(dim1, dim2)
double precision, allocatable :: tmp_F(:,:)
integer :: i,j, idx_i,idx_j,i_shift,j_shift
integer :: tmp_i,tmp_j
integer :: si,sj,s
PROVIDE big_array_exchange_integrals big_array_coulomb_integrals
allocate(tmp_F(mo_num,mo_num))
do sj = 1, 2
call shift_idx_spin(sj,n2_S,j_shift)
do si = 1, 2
@ -669,9 +673,9 @@ subroutine gen_f_spin(det, n1,n2, n1_S,n2_S, list1,list2, dim1,dim2, f)
enddo
enddo
deallocate(tmp_F)
end
! Get F
@ -683,12 +687,12 @@ subroutine get_fock_matrix_spin(det,s,f)
BEGIN_DOC
! Fock matrix alpha or beta of an arbitrary det
END_DOC
integer(bit_kind), intent(in) :: det(N_int,2)
integer, intent(in) :: s
double precision, intent(out) :: f(mo_num,mo_num)
integer :: p,q,i,s1,s2
integer(bit_kind) :: res(N_int,2)
logical :: ok
@ -701,9 +705,11 @@ subroutine get_fock_matrix_spin(det,s,f)
s1 = 2
s2 = 1
endif
PROVIDE big_array_coulomb_integrals big_array_exchange_integrals
!$OMP PARALLEL &
!$OMP SHARED(f,mo_num,s1,s2,N_int,det,mo_one_e_integrals) &
!$OMP SHARED(f,mo_num,s1,s2,N_int,det,mo_one_e_integrals,big_array_coulomb_integrals,big_array_exchange_integrals) &
!$OMP PRIVATE(p,q,ok,i,res)&
!$OMP DEFAULT(NONE)
!$OMP DO collapse(1)
@ -713,20 +719,21 @@ subroutine get_fock_matrix_spin(det,s,f)
do i = 1, mo_num
call apply_hole(det, s1, i, res, ok, N_int)
if (ok) then
f(p,q) = f(p,q) + mo_two_e_integral(p,i,q,i) - mo_two_e_integral(p,i,i,q)
! f(p,q) = f(p,q) + mo_two_e_integral(p,i,q,i) - mo_two_e_integral(p,i,i,q)
f(p,q) = f(p,q) + big_array_coulomb_integrals(i,p,q) - big_array_exchange_integrals(i,p,q)
endif
enddo
do i = 1, mo_num
call apply_hole(det, s2, i, res, ok, N_int)
if (ok) then
f(p,q) = f(p,q) + mo_two_e_integral(p,i,q,i)
f(p,q) = f(p,q) + big_array_coulomb_integrals(i,p,q)
endif
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
end
! V
@ -752,14 +759,14 @@ subroutine gen_v_spin(n1,n2,n3,n4, n1_S,n2_S,n3_S,n4_S, list1,list2,list3,list4,
integer :: si,sj,sk,sl,s
PROVIDE cc_space_v
!$OMP PARALLEL &
!$OMP SHARED(cc_space_v,n1_S,n2_S,n3_S,n4_S,list1,list2,list3,list4,v) &
!$OMP PRIVATE(s,si,sj,sk,sl,i_shift,j_shift,k_shift,l_shift, &
!$OMP i,j,k,l,idx_i,idx_j,idx_k,idx_l,&
!$OMP tmp_i,tmp_j,tmp_k,tmp_l)&
!$OMP DEFAULT(NONE)
do sl = 1, 2
call shift_idx_spin(sl,n4_S,l_shift)
do sk = 1, 2
@ -768,7 +775,7 @@ subroutine gen_v_spin(n1,n2,n3,n4, n1_S,n2_S,n3_S,n4_S, list1,list2,list3,list4,
call shift_idx_spin(sj,n2_S,j_shift)
do si = 1, 2
call shift_idx_spin(si,n1_S,i_shift)
s = si+sj+sk+sl
! <aa||aa> or <bb||bb>
if (s == 4 .or. s == 8) then
@ -776,7 +783,7 @@ subroutine gen_v_spin(n1,n2,n3,n4, n1_S,n2_S,n3_S,n4_S, list1,list2,list3,list4,
do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
k = list3(tmp_k,sk)
@ -792,14 +799,14 @@ subroutine gen_v_spin(n1,n2,n3,n4, n1_S,n2_S,n3_S,n4_S, list1,list2,list3,list4,
enddo
enddo
!$OMP END DO
! <ab||ab> or <ba||ba>
elseif (si == sk .and. sj == sl) then
!$OMP DO collapse(3)
do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
k = list3(tmp_k,sk)
@ -815,14 +822,14 @@ subroutine gen_v_spin(n1,n2,n3,n4, n1_S,n2_S,n3_S,n4_S, list1,list2,list3,list4,
enddo
enddo
!$OMP END DO
! <ab||ba> or <ba||ab>
elseif (si == sl .and. sj == sk) then
!$OMP DO collapse(3)
do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
k = list3(tmp_k,sk)
@ -843,7 +850,7 @@ subroutine gen_v_spin(n1,n2,n3,n4, n1_S,n2_S,n3_S,n4_S, list1,list2,list3,list4,
do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
k = list3(tmp_k,sk)
@ -859,13 +866,13 @@ subroutine gen_v_spin(n1,n2,n3,n4, n1_S,n2_S,n3_S,n4_S, list1,list2,list3,list4,
enddo
!$OMP END DO
endif
enddo
enddo
enddo
enddo
!$OMP END PARALLEL
end
! V_3idx
@ -900,28 +907,28 @@ subroutine gen_v_spin_3idx(n1,n2,n3,n4, idx_l, n1_S,n2_S,n3_S,n4_S, list1,list2,
call shift_idx_spin(sl,n4_S,l_shift)
tmp_l = idx_l - l_shift
l = list4(tmp_l,sl)
!$OMP PARALLEL &
!$OMP SHARED(l,sl,idx_l,cc_space_v,n1_S,n2_S,n3_S,n4_S,list1,list2,list3,list4,v_l) &
!$OMP PRIVATE(s,si,sj,sk,i_shift,j_shift,k_shift, &
!$OMP i,j,k,idx_i,idx_j,idx_k,&
!$OMP tmp_i,tmp_j,tmp_k)&
!$OMP DEFAULT(NONE)
do sk = 1, 2
call shift_idx_spin(sk,n3_S,k_shift)
do sj = 1, 2
call shift_idx_spin(sj,n2_S,j_shift)
do si = 1, 2
call shift_idx_spin(si,n1_S,i_shift)
s = si+sj+sk+sl
! <aa||aa> or <bb||bb>
if (s == 4 .or. s == 8) then
!$OMP DO collapse(2)
do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
k = list3(tmp_k,sk)
idx_k = tmp_k + k_shift
j = list2(tmp_j,sj)
@ -934,13 +941,13 @@ subroutine gen_v_spin_3idx(n1,n2,n3,n4, idx_l, n1_S,n2_S,n3_S,n4_S, list1,list2,
enddo
enddo
!$OMP END DO
! <ab||ab> or <ba||ba>
elseif (si == sk .and. sj == sl) then
!$OMP DO collapse(2)
do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
k = list3(tmp_k,sk)
idx_k = tmp_k + k_shift
j = list2(tmp_j,sj)
@ -953,13 +960,13 @@ subroutine gen_v_spin_3idx(n1,n2,n3,n4, idx_l, n1_S,n2_S,n3_S,n4_S, list1,list2,
enddo
enddo
!$OMP END DO
! <ab||ba> or <ba||ab>
elseif (si == sl .and. sj == sk) then
!$OMP DO collapse(2)
do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
k = list3(tmp_k,sk)
idx_k = tmp_k + k_shift
j = list2(tmp_j,sj)
@ -976,7 +983,7 @@ subroutine gen_v_spin_3idx(n1,n2,n3,n4, idx_l, n1_S,n2_S,n3_S,n4_S, list1,list2,
!$OMP DO collapse(2)
do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
k = list3(tmp_k,sk)
idx_k = tmp_k + k_shift
j = list2(tmp_j,sj)
@ -989,12 +996,12 @@ subroutine gen_v_spin_3idx(n1,n2,n3,n4, idx_l, n1_S,n2_S,n3_S,n4_S, list1,list2,
enddo
!$OMP END DO
endif
enddo
enddo
enddo
!$OMP END PARALLEL
end
! V_3idx_ij_l
@ -1029,28 +1036,28 @@ subroutine gen_v_spin_3idx_ij_l(n1,n2,n3,n4, idx_k, n1_S,n2_S,n3_S,n4_S, list1,l
call shift_idx_spin(sk,n3_S,k_shift)
tmp_k = idx_k - k_shift
k = list3(tmp_k,sk)
!$OMP PARALLEL &
!$OMP SHARED(k,sk,idx_k,cc_space_v,n1_S,n2_S,n3_S,n4_S,list1,list2,list3,list4,v_k) &
!$OMP PRIVATE(s,si,sj,sl,i_shift,j_shift,l_shift, &
!$OMP i,j,l,idx_i,idx_j,idx_l,&
!$OMP tmp_i,tmp_j,tmp_l)&
!$OMP DEFAULT(NONE)
do sl = 1, 2
call shift_idx_spin(sl,n4_S,l_shift)
do sj = 1, 2
call shift_idx_spin(sj,n2_S,j_shift)
do si = 1, 2
call shift_idx_spin(si,n1_S,i_shift)
s = si+sj+sk+sl
! <aa||aa> or <bb||bb>
if (s == 4 .or. s == 8) then
!$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
j = list2(tmp_j,sj)
@ -1063,13 +1070,13 @@ subroutine gen_v_spin_3idx_ij_l(n1,n2,n3,n4, idx_k, n1_S,n2_S,n3_S,n4_S, list1,l
enddo
enddo
!$OMP END DO
! <ab||ab> or <ba||ba>
elseif (si == sk .and. sj == sl) then
!$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
j = list2(tmp_j,sj)
@ -1082,13 +1089,13 @@ subroutine gen_v_spin_3idx_ij_l(n1,n2,n3,n4, idx_k, n1_S,n2_S,n3_S,n4_S, list1,l
enddo
enddo
!$OMP END DO
! <ab||ba> or <ba||ab>
elseif (si == sl .and. sj == sk) then
!$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
j = list2(tmp_j,sj)
@ -1105,7 +1112,7 @@ subroutine gen_v_spin_3idx_ij_l(n1,n2,n3,n4, idx_k, n1_S,n2_S,n3_S,n4_S, list1,l
!$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl)
do tmp_j = 1, n2_S(sj)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
j = list2(tmp_j,sj)
@ -1118,12 +1125,12 @@ subroutine gen_v_spin_3idx_ij_l(n1,n2,n3,n4, idx_k, n1_S,n2_S,n3_S,n4_S, list1,l
enddo
!$OMP END DO
endif
enddo
enddo
enddo
!$OMP END PARALLEL
end
! V_3idx_i_kl
@ -1158,28 +1165,28 @@ subroutine gen_v_spin_3idx_i_kl(n1,n2,n3,n4, idx_j, n1_S,n2_S,n3_S,n4_S, list1,l
call shift_idx_spin(sj,n2_S,j_shift)
tmp_j = idx_j - j_shift
j = list2(tmp_j,sj)
!$OMP PARALLEL &
!$OMP SHARED(j,sj,idx_j,cc_space_v,n1_S,n2_S,n3_S,n4_S,list1,list2,list3,list4,v_j) &
!$OMP PRIVATE(s,si,sk,sl,i_shift,l_shift,k_shift, &
!$OMP i,k,l,idx_i,idx_k,idx_l,&
!$OMP tmp_i,tmp_k,tmp_l)&
!$OMP DEFAULT(NONE)
do sl = 1, 2
call shift_idx_spin(sl,n4_S,l_shift)
do sk = 1, 2
call shift_idx_spin(sk,n3_S,k_shift)
do si = 1, 2
call shift_idx_spin(si,n1_S,i_shift)
s = si+sj+sk+sl
! <aa||aa> or <bb||bb>
if (s == 4 .or. s == 8) then
!$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
k = list3(tmp_k,sk)
@ -1192,13 +1199,13 @@ subroutine gen_v_spin_3idx_i_kl(n1,n2,n3,n4, idx_j, n1_S,n2_S,n3_S,n4_S, list1,l
enddo
enddo
!$OMP END DO
! <ab||ab> or <ba||ba>
elseif (si == sk .and. sj == sl) then
!$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
k = list3(tmp_k,sk)
@ -1211,13 +1218,13 @@ subroutine gen_v_spin_3idx_i_kl(n1,n2,n3,n4, idx_j, n1_S,n2_S,n3_S,n4_S, list1,l
enddo
enddo
!$OMP END DO
! <ab||ba> or <ba||ab>
elseif (si == sl .and. sj == sk) then
!$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
k = list3(tmp_k,sk)
@ -1234,7 +1241,7 @@ subroutine gen_v_spin_3idx_i_kl(n1,n2,n3,n4, idx_j, n1_S,n2_S,n3_S,n4_S, list1,l
!$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk)
do tmp_i = 1, n1_S(si)
do tmp_i = 1, n1_S(si)
l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift
k = list3(tmp_k,sk)
@ -1247,10 +1254,10 @@ subroutine gen_v_spin_3idx_i_kl(n1,n2,n3,n4, idx_j, n1_S,n2_S,n3_S,n4_S, list1,l
enddo
!$OMP END DO
endif
enddo
enddo
enddo
!$OMP END PARALLEL
end

4
src/utils_cc/update_t.irp.f
View File

@ -22,7 +22,7 @@ subroutine update_t1(nO,nV,f_o,f_v,r1,t1)
!$OMP SHARED(nO,nV,t1,r1,cc_level_shift,f_o,f_v) &
!$OMP PRIVATE(i,a) &
!$OMP DEFAULT(NONE)
!$OMP DO collapse(1)
!$OMP DO
do a = 1, nV
do i = 1, nO
t1(i,a) = t1(i,a) - r1(i,a) / (f_o(i) - f_v(a) - cc_level_shift)
@ -57,7 +57,7 @@ subroutine update_t2(nO,nV,f_o,f_v,r2,t2)
!$OMP SHARED(nO,nV,t2,r2,cc_level_shift,f_o,f_v) &
!$OMP PRIVATE(i,j,a,b) &
!$OMP DEFAULT(NONE)
!$OMP DO collapse(3)
!$OMP DO
do b = 1, nV
do a = 1, nV
do j = 1, nO