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

47
ocaml/Input_ao_basis.ml
View File

@ -44,8 +44,12 @@ end = struct
let get_default = Qpackage.get_ezfio_default "ao_basis";; let get_default = Qpackage.get_ezfio_default "ao_basis";;
let read_ao_basis () = let read_ao_basis () =
Ezfio.get_ao_basis_ao_basis () let result =
|> AO_basis_name.of_string 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 () = let read_ao_num () =
@ -192,7 +196,7 @@ end = struct
ao_expo ; ao_expo ;
ao_cartesian ; ao_cartesian ;
ao_normalized ; ao_normalized ;
primitives_normalized ; primitives_normalized ;
} = b } = b
in in
write_md5 b ; write_md5 b ;
@ -207,7 +211,7 @@ end = struct
Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ; ~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
let ao_nucl = let ao_nucl =
Array.to_list ao_nucl Array.to_list ao_nucl
|> list_map Nucl_number.to_int |> list_map Nucl_number.to_int
in in
@ -215,7 +219,7 @@ end = struct
~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ; ~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ;
let ao_power = let ao_power =
let l = Array.to_list ao_power in let l = Array.to_list ao_power in
List.concat [ 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.x) l) ;
(list_map (fun a -> Positive_int.to_int a.Angmom.Xyz.y) 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_cartesian(ao_cartesian);
Ezfio.set_ao_basis_ao_normalized(ao_normalized); Ezfio.set_ao_basis_ao_normalized(ao_normalized);
Ezfio.set_ao_basis_primitives_normalized(primitives_normalized); Ezfio.set_ao_basis_primitives_normalized(primitives_normalized);
let ao_coef = let ao_coef =
Array.to_list ao_coef Array.to_list ao_coef
|> list_map AO_coef.to_float |> list_map AO_coef.to_float
@ -267,7 +271,10 @@ end = struct
|> Ezfio.set_ao_basis_ao_md5 ; |> Ezfio.set_ao_basis_ao_md5 ;
Some result Some result
with 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 to_basis b
|> Long_basis.of_basis |> Long_basis.of_basis
|> Array.of_list |> Array.of_list
and unordered_basis = and unordered_basis =
to_long_basis b to_long_basis b
|> Array.of_list |> Array.of_list
in in
@ -289,15 +296,15 @@ end = struct
(a.(i) <- None ; i) (a.(i) <- None ; i)
else else
find x a (i+1) 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 if i = Array.length a then -1
else else
match a.(i) with match a.(i) with
| None -> find2 (s,g,n) a (i+1) | None -> find2 (s,g,n) a (i+1)
| Some (s', g', n') -> | Some (s', g', n') ->
if s <> s' || n <> n' then find2 (s,g,n) a (i+1) if s <> s' || n <> n' then find2 (s,g,n) a (i+1)
else 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 and lc' = list_map (fun (prim, _) -> prim) g'.Gto.lc
in in
if lc <> lc' then find2 (s,g,n) a (i+1) else (a.(i) <- None ; i) 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_num = List.length long_basis |> AO_number.of_int in
let ao_prim_num = let ao_prim_num =
list_map (fun (_,g,_) -> List.length g.Gto.lc 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 |> Array.of_list
and ao_nucl = and ao_nucl =
list_map (fun (_,_,n) -> n) long_basis list_map (fun (_,_,n) -> n) long_basis
|> Array.of_list |> Array.of_list
and ao_power = and ao_power =
list_map (fun (x,_,_) -> x) long_basis list_map (fun (x,_,_) -> x) long_basis
|> Array.of_list |> Array.of_list
in in
let ao_prim_num_max = Array.fold_left (fun s x -> let ao_prim_num_max = Array.fold_left (fun s x ->
@ -329,16 +336,16 @@ end = struct
in in
let gtos = let gtos =
list_map (fun (_,x,_) -> x) long_basis list_map (fun (_,x,_) -> x) long_basis
in in
let create_expo_coef ec = let create_expo_coef ec =
let coefs = let coefs =
begin match ec with begin match ec with
| `Coefs -> list_map (fun x-> | `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-> | `Expos -> list_map (fun x->
list_map (fun (prim,_) -> AO_expo.to_float list_map (fun (prim,_) -> AO_expo.to_float
prim.GaussianPrimitive.expo) x.Gto.lc ) gtos prim.GaussianPrimitive.expo) x.Gto.lc ) gtos
end end
in in
let rec get_n n accu = function let rec get_n n accu = function
@ -360,7 +367,7 @@ end = struct
let ao_coef = create_expo_coef `Coefs let ao_coef = create_expo_coef `Coefs
|> Array.of_list |> Array.of_list
|> Array.map AO_coef.of_float |> Array.map AO_coef.of_float
and ao_expo = create_expo_coef `Expos and ao_expo = create_expo_coef `Expos
|> Array.of_list |> Array.of_list
|> Array.map AO_expo.of_float |> Array.map AO_expo.of_float
in in
@ -372,7 +379,7 @@ end = struct
} }
;; ;;
let reorder b = let reorder b =
let order = ordering b in let order = ordering b in
let f a = Array.init (Array.length a) (fun i -> a.(order.(i))) 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 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 -> | line :: tail ->
let line = String.trim line in let line = String.trim line in
if line = "Basis set (read-only) ::" then if line = "Basis set (read-only) ::" then
String.concat "\n" tail String.concat "\n" tail
else else
extract_basis tail extract_basis tail
in in

5
ocaml/Input_mo_basis.ml
View File

@ -56,7 +56,10 @@ end = struct
let read_ao_md5 () = let read_ao_md5 () =
let ao_md5 = let ao_md5 =
match (Input_ao_basis.Ao_basis.read ()) with 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 | Some result -> Input_ao_basis.Ao_basis.to_md5 result
in in
let result = let result =

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

@ -13,12 +13,17 @@ Options:
import sys import sys
import os import os
import trexio
import numpy as np import numpy as np
from functools import reduce from functools import reduce
from ezfio import ezfio from ezfio import ezfio
from docopt import docopt 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: try:
QP_ROOT = os.environ["QP_ROOT"] QP_ROOT = os.environ["QP_ROOT"]
@ -90,14 +95,15 @@ def write_ezfio(trexio_filename, filename):
p = re.compile(r'(\d*)$') p = re.compile(r'(\d*)$')
label = [p.sub("", x).capitalize() for x in label] label = [p.sub("", x).capitalize() for x in label]
ezfio.set_nuclei_nucl_label(label) ezfio.set_nuclei_nucl_label(label)
print("OK")
else: else:
ezfio.set_nuclei_nucl_num(1) ezfio.set_nuclei_nucl_num(1)
ezfio.set_nuclei_nucl_charge([0.]) ezfio.set_nuclei_nucl_charge([0.])
ezfio.set_nuclei_nucl_coord([0.,0.,0.]) ezfio.set_nuclei_nucl_coord([0.,0.,0.])
ezfio.set_nuclei_nucl_label(["X"]) ezfio.set_nuclei_nucl_label(["X"])
print("None")
print("OK")
print("Electrons\t...\t", end=' ') print("Electrons\t...\t", end=' ')
@ -105,12 +111,12 @@ def write_ezfio(trexio_filename, filename):
try: try:
num_beta = trexio.read_electron_dn_num(trexio_file) num_beta = trexio.read_electron_dn_num(trexio_file)
except: except:
num_beta = sum(charge)//2 num_beta = int(sum(charge))//2
try: try:
num_alpha = trexio.read_electron_up_num(trexio_file) num_alpha = trexio.read_electron_up_num(trexio_file)
except: except:
num_alpha = sum(charge) - num_beta num_alpha = int(sum(charge)) - num_beta
if num_alpha == 0: if num_alpha == 0:
print("\n\nError: There are zero electrons in the TREXIO file.\n\n") 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_alpha_num(num_alpha)
ezfio.set_electrons_elec_beta_num(num_beta) ezfio.set_electrons_elec_beta_num(num_beta)
print("OK") print(f"{num_alpha} {num_beta}")
print("Basis\t\t...\t", end=' ') print("Basis\t\t...\t", end=' ')
@ -126,60 +132,113 @@ def write_ezfio(trexio_filename, filename):
try: try:
basis_type = trexio.read_basis_type(trexio_file) basis_type = trexio.read_basis_type(trexio_file)
if basis_type.lower() not in ["gaussian", "slater"]: if basis_type.lower() in ["gaussian", "slater"]:
raise TypeError 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) ezfio.set_basis_basis("Read from TREXIO")
prim_num = trexio.read_basis_prim_num(trexio_file) ezfio.set_ao_basis_ao_basis("Read from TREXIO")
ang_mom = trexio.read_basis_shell_ang_mom(trexio_file) ezfio.set_basis_shell_num(shell_num)
nucl_index = trexio.read_basis_nucleus_index(trexio_file) ezfio.set_basis_prim_num(prim_num)
exponent = trexio.read_basis_exponent(trexio_file) ezfio.set_basis_shell_ang_mom(ang_mom)
coefficient = trexio.read_basis_coefficient(trexio_file) ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
shell_index = trexio.read_basis_shell_index(trexio_file) ezfio.set_basis_prim_expo(exponent)
ao_shell = trexio.read_ao_shell(trexio_file) ezfio.set_basis_prim_coef(coefficient)
ezfio.set_basis_basis("Read from TREXIO") nucl_shell_num = []
ezfio.set_basis_shell_num(shell_num) prev = None
ezfio.set_basis_prim_num(prim_num) m = 0
ezfio.set_basis_shell_ang_mom(ang_mom) for i in ao_shell:
ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ]) if i != prev:
ezfio.set_basis_prim_expo(exponent) m += 1
ezfio.set_basis_prim_coef(coefficient) 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 = [] shell_prim_num = []
prev = None prev = shell_index[0]
m = 0 count = 0
for i in ao_shell: for i in shell_index:
if i != prev: if i != prev:
m += 1 shell_prim_num.append(count)
if prev is None or nucl_index[i] != nucl_index[prev]: count = 0
nucl_shell_num.append(m) count += 1
m = 0 prev = i
prev = i shell_prim_num.append(count)
assert (len(nucl_shell_num) == nucl_num)
shell_prim_num = [] assert (len(shell_prim_num) == shell_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_shell_prim_num(shell_prim_num) ezfio.set_basis_nucleus_shell_num(nucl_shell_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) shell_factor = trexio.read_basis_shell_factor(trexio_file)
prim_factor = trexio.read_basis_prim_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: except:
print("None") print("None")
ezfio.set_ao_basis_ao_cartesian(True) 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_prim_num_max(prim_num_max)
ezfio.set_ao_basis_ao_coef(coef) ezfio.set_ao_basis_ao_coef(coef)
ezfio.set_ao_basis_ao_expo(expo) 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: except:
label = "None" label = "None"
ezfio.set_mo_basis_mo_label(label) ezfio.set_mo_basis_mo_label(label)
ezfio.set_determinants_mo_label(label)
try: try:
clss = trexio.read_mo_class(trexio_file) clss = trexio.read_mo_class(trexio_file)
@ -303,10 +365,10 @@ def write_ezfio(trexio_filename, filename):
for i in range(num_beta): for i in range(num_beta):
mo_occ[i] += 1. mo_occ[i] += 1.
ezfio.set_mo_basis_mo_occ(mo_occ) ezfio.set_mo_basis_mo_occ(mo_occ)
print("OK")
except: except:
pass print("None")
print("OK")
print("Pseudos\t\t...\t", end=' ') 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_n_kl(pseudo_n_kl)
ezfio.set_pseudo_pseudo_v_kl(pseudo_v_kl) ezfio.set_pseudo_pseudo_v_kl(pseudo_v_kl)
ezfio.set_pseudo_pseudo_dz_kl(pseudo_dz_kl) ezfio.set_pseudo_pseudo_dz_kl(pseudo_dz_kl)
print("OK")
else:
print("OK") 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 interface: ezfio,provider,ocaml
default: None 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] [do_direct_integrals]
type: logical type: logical
doc: Compute integrals on the fly (very slow, only for debugging) 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 ! Number of Cholesky vectors in AO basis
END_DOC END_DOC
integer :: i,j,k,l cholesky_ao_num_guess = ao_num*ao_num / 2
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), ' %)'
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, cholesky_ao_num ] BEGIN_PROVIDER [ integer, cholesky_ao_num ]
@ -39,7 +17,7 @@ END_PROVIDER
END_DOC END_DOC
type(c_ptr) :: ptr 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, pointer :: ao_integrals(:,:,:,:)
double precision, external :: ao_two_e_integral double precision, external :: ao_two_e_integral
@ -49,28 +27,90 @@ END_PROVIDER
8, fd, .False., ptr) 8, fd, .False., ptr)
call c_f_pointer(ptr, ao_integrals, (/ao_num, ao_num, ao_num, ao_num/)) 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 logical, external :: ao_two_e_integral_zero
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,k,l, integral) SCHEDULE(dynamic) double precision, external :: get_ao_two_e_integral
do l=1,ao_num
do j=1,l if (read_ao_two_e_integrals) then
do k=1,ao_num PROVIDE ao_two_e_integrals_in_map
do i=1,k
if (ao_two_e_integral_zero(i,j,k,l)) cycle !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l, integral, wall_2)
integral = ao_two_e_integral(i,k,j,l) do m=0,9
ao_integrals(i,k,j,l) = integral do l=1+m,ao_num,10
ao_integrals(k,i,j,l) = integral !$OMP DO SCHEDULE(dynamic)
ao_integrals(i,k,l,j) = integral do j=1,l
ao_integrals(k,i,l,j) = integral do k=1,ao_num
enddo do i=1,min(k,j)
if (ao_two_e_integral_zero(i,j,k,l)) cycle
integral = get_ao_two_e_integral(i,j,k,l, ao_integrals_map)
ao_integrals(i,k,j,l) = integral
ao_integrals(k,i,j,l) = integral
ao_integrals(i,k,l,j) = integral
ao_integrals(k,i,l,j) = integral
ao_integrals(j,l,i,k) = integral
ao_integrals(j,l,k,i) = integral
ao_integrals(l,j,i,k) = integral
ao_integrals(l,j,k,i) = integral
enddo
enddo
enddo
!$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 !$OMP END PARALLEL
enddo
!$OMP END PARALLEL DO 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 ! Call Lapack
cholesky_ao_num = cholesky_ao_num_guess 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), ' %)' print *, 'Rank: ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
! Remove mmap ! 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 d_poly(i)=0.d0
enddo 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 if (n_pt_tmp == -1) then
return return
endif endif
@ -600,8 +612,21 @@ double precision function general_primitive_integral(dim, &
d1(i)=0.d0 d1(i)=0.d0
enddo 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 double precision :: rint_sum
accu = accu + rint_sum(n_pt_out,const,d1) 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) X(ix) *= dble(a-1)
enddo enddo
!DIR$ FORCEINLINE ! !DIR$ FORCEINLINE
call multiply_poly(X,nx,B_10,2,d,nd) ! 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 nx = nd
!DIR$ LOOP COUNT(8) !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 X(ix) *= c
enddo enddo
endif endif
!DIR$ FORCEINLINE ! !DIR$ FORCEINLINE
call multiply_poly(X,nx,B_00,2,d,nd) ! 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 endif
ny=0 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) 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 endif
!DIR$ FORCEINLINE ! !DIR$ FORCEINLINE
call multiply_poly(Y,ny,C_00,2,d,nd) ! 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 end
recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) 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 enddo
endif endif
!DIR$ FORCEINLINE ! !DIR$ FORCEINLINE
call multiply_poly(X,nx,B_00,2,d,nd) ! 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 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 enddo
call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in) call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in)
!DIR$ FORCEINLINE ! !DIR$ FORCEINLINE
call multiply_poly(Y,ny,C_00,2,d,nd) ! 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 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 nx = 0
call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in)
!DIR$ FORCEINLINE ! !DIR$ FORCEINLINE
call multiply_poly(X,nx,B_10,2,d,nd) ! 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 nx = nd
!DIR$ LOOP COUNT(8) !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 enddo
endif endif
!DIR$ FORCEINLINE ! !DIR$ FORCEINLINE
call multiply_poly(X,nx,B_00,2,d,nd) ! 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 ny=0
!DIR$ LOOP COUNT(8) !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 !DIR$ FORCEINLINE
call I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in) call I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in)
!DIR$ FORCEINLINE ! !DIR$ FORCEINLINE
call multiply_poly(Y,ny,C_00,2,d,nd) ! 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 end
recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim) 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(1) = D_00(1)
Y(2) = D_00(2) Y(2) = D_00(2)
!DIR$ FORCEINLINE ! !DIR$ FORCEINLINE
call multiply_poly(Y,ny,D_00,2,d,nd) ! 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 return
case default 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) X(ix) *= dble(c-1)
enddo enddo
!DIR$ FORCEINLINE ! !DIR$ FORCEINLINE
call multiply_poly(X,nx,B_01,2,d,nd) ! 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 ny = 0
!DIR$ LOOP COUNT(6) !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 enddo
call I_x2_pol_mult(c-1,B_10,B_01,B_00,C_00,D_00,Y,ny,dim) call I_x2_pol_mult(c-1,B_10,B_01,B_00,C_00,D_00,Y,ny,dim)
!DIR$ FORCEINLINE ! !DIR$ FORCEINLINE
call multiply_poly(Y,ny,D_00,2,d,nd) ! 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 select
end end
@ -1233,3 +1382,34 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
enddo enddo
end 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(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, intent(out) :: energy
double precision, allocatable :: W(:,:,:,:,:,:) double precision, allocatable :: X_vovv(:,:,:,:), X_ooov(:,:,:,:), X_oovv(:,:,:,:)
double precision, allocatable :: V(:,:,:,:,:,:) double precision, allocatable :: T_voov(:,:,:,:), T_oovv(:,:,:,:)
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(:,:)
integer :: i,j,k,l,a,b,c,d 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)) call set_multiple_levels_omp(.False.)
!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(X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV), X_oovv(nO,nO,nV,nV))
allocate(W_bca(nO,nO,nO), V_cba(nO,nO,nO), W_cba(nO,nO,nO)) allocate(T_voov(nV,nO,nO,nV),T_oovv(nO,nO,nV,nV))
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))
! Temporary arrays
!$OMP PARALLEL & !$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 t1,t2,v_vvvo,v_vooo,v_vvoo) &
!$OMP PRIVATE(a,b,c,d,i,j,k,l) & !$OMP PRIVATE(a,b,c,d,i,j,k,l) &
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
!v_vvvo(b,a,d,i) * t2(k,j,c,d) & !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)
!$OMP DO collapse(3) !$OMP DO
do i = 1, nO do a = 1, nV
do a = 1, nV do b = 1, nV
do b = 1, nV do i = 1, nO
do d = 1, nV 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
enddo enddo
enddo enddo
!$OMP END DO nowait !$OMP END DO nowait
!$OMP DO collapse(3) !$OMP DO
do j = 1, nO do c = 1, nV
do k = 1, nO do j = 1, nO
do c = 1, nV do k = 1, nO
do d = 1, nV 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 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)
!$OMP END DO nowait !$OMP END DO nowait
!v_vooo(c,j,k,l) * t2(i,l,a,b) & !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) &
!$OMP DO collapse(3) !$OMP DO
do k = 1, nO do c = 1, nV
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
do k = 1, nO do k = 1, nO
do c = 1, nV do j = 1, nO
do b = 1, nV do l = 1, nO
X_vvoo(b,c,k,j) = v_vvoo(b,c,j,k) X_ooov(l,j,k,c) = v_vooo(c,j,k,l)
enddo enddo
enddo enddo
enddo enddo
enddo enddo
!$OMP END DO nowait !$OMP END DO nowait
!$OMP DO collapse(1) !$OMP DO
do i = 1, nO do b = 1, nV
do a = 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
enddo enddo
!$OMP END DO !$OMP END DO nowait
!$OMP END PARALLEL
call wall_time(ta) !X_oovv(j,k,b,c) * T1_vo(a,i) &
energy = 0d0
!$OMP DO
do c = 1, nV do c = 1, nV
do b = 1, nV do b = 1, nV
do a = 1, nV do k = 1, nO
delta_abc = f_v(a) + f_v(b) + f_v(c) do j = 1, nO
call form_w_abc(nO,nV,a,b,c,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_abc) X_oovv(j,k,b,c) = v_vvoo(b,c,j,k)
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
!$OMP DO
do i = 1, nO
do j = 1, nO
do k = 1, nO
delta = 1d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
!energy = energy + (4d0 * W(i,j,k,a,b,c) + W(i,j,k,b,c,a) + W(i,j,k,c,a,b)) * (V(i,j,k,a,b,c) - V(i,j,k,c,b,a)) / (cc_space_f_o(i) + cc_space_f_o(j) + cc_space_f_o(k) - cc_space_f_v(a) - cc_space_f_v(b) - cc_space_f_v(c)) !delta_ooovvv(i,j,k,a,b,c)
e = e + (4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k))&
* (V_abc(i,j,k) - V_cba(i,j,k)) * delta
enddo
enddo
enddo enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
energy = energy + e
!$OMP END CRITICAL
!$OMP END PARALLEL
enddo enddo
enddo enddo
call wall_time(tb)
write(*,'(F12.2,A5,F12.2,A2)') dble(i)/dble(nO)*100d0, '% in ', tb - ta, ' s'
enddo enddo
!$OMP END DO nowait
energy = energy / 3d0 !$OMP END PARALLEL
deallocate(W_abc,V_abc,W_cab,V_cba,W_bca,X_vvvo,X_ovoo,T_vvoo,T_ovvo,T_vo) double precision, external :: ccsd_t_task_aba
!deallocate(V,W) double precision, external :: ccsd_t_task_abc
!$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 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 implicit none
integer, intent(in) :: nO,nV,a,b,c integer, intent(in) :: nO,nV,a,b,c
!double precision, intent(in) :: t2(nO,nO,nV,nV) double precision, intent(in) :: T_voov(nV,nO,nO,nV), T_oovv(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_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV)
double precision, intent(in) :: X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO)
double precision, intent(out) :: W_abc(nO,nO,nO) 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 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 & do k=1,nO
!$OMP SHARED(nO,nV,a,b,c,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_abc) & do i=1,nO
!$OMP PRIVATE(i,j,k,d,l) & do d=1,nV
!$OMP DEFAULT(NONE) X(d,i,k,1) = T_voov(d,k,i,a)
X(d,i,k,2) = T_voov(d,k,i,b)
!$OMP DO collapse(3) X(d,i,k,3) = T_voov(d,k,i,c)
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
enddo enddo
enddo 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 end
! V_abc ! 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 implicit none
integer, intent(in) :: nO,nV,a,b,c integer, intent(in) :: nO,nV,a,b,c
!double precision, intent(in) :: t1(nO,nV) double precision, intent(in) :: T_ov(nO,nV)
double precision, intent(in) :: T_vo(nV,nO) double precision, intent(in) :: X_oovv(nO,nO,nV,nV)
double precision, intent(in) :: X_vvoo(nV,nV,nO,nO) double precision, intent(in) :: W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO)
double precision, intent(in) :: W(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(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 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)
!$OMP DO collapse(2)
do k = 1, nO do k = 1, nO
do j = 1, nO do j = 1, nO
do i = 1, nO do i = 1, nO
!V(i,j,k,a,b,c) = V(i,j,k,a,b,c) + W(i,j,k,a,b,c) & V_abc(i,j,k) = W_abc(i,j,k) &
V(i,j,k) = W(i,j,k) & + X_oovv(j,k,b,c) * T_ov(i,a) &
+ X_vvoo(b,c,k,j) * T_vo(a,i) & + X_oovv(i,k,a,c) * T_ov(j,b) &
+ X_vvoo(a,c,k,i) * T_vo(b,j) & + X_oovv(i,j,a,b) * T_ov(k,c)
+ X_vvoo(a,b,j,i) * T_vo(c,k)
V_cba(i,j,k) = W_cba(i,j,k) &
+ X_oovv(j,k,b,a) * T_ov(i,c) &
+ X_oovv(i,k,c,a) * T_ov(j,b) &
+ X_oovv(i,j,c,b) * T_ov(k,a)
V_bca(i,j,k) = W_bca(i,j,k) &
+ X_oovv(j,k,c,a) * T_ov(i,b) &
+ X_oovv(i,k,b,a) * T_ov(j,c) &
+ X_oovv(i,j,b,c) * T_ov(k,a)
V_cab(i,j,k) = W_cab(i,j,k) &
+ X_oovv(j,k,a,b) * T_ov(i,c) &
+ X_oovv(i,k,c,b) * T_ov(j,a) &
+ X_oovv(i,j,c,a) * T_ov(k,b)
V_bac(i,j,k) = W_bac(i,j,k) &
+ X_oovv(j,k,a,c) * T_ov(i,b) &
+ X_oovv(i,k,b,c) * T_ov(j,a) &
+ X_oovv(i,j,b,a) * T_ov(k,c)
V_acb(i,j,k) = W_acb(i,j,k) &
+ X_oovv(j,k,c,b) * T_ov(i,a) &
+ X_oovv(i,k,a,b) * T_ov(j,c) &
+ X_oovv(i,j,a,c) * T_ov(k,b)
enddo enddo
enddo enddo
enddo enddo
!$OMP END DO
!$OMP END PARALLEL
end end

363
src/ccsd/ccsd_t_space_orb_stoch.irp.f Normal file
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! 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 integer :: k
print *, 'AO->MO Transformation of Cholesky vectors'
!$OMP PARALLEL DO PRIVATE(k) !$OMP PARALLEL DO PRIVATE(k)
do k=1,cholesky_ao_num do k=1,cholesky_ao_num
call ao_to_mo(cholesky_ao(1,1,k),ao_num,cholesky_mo(1,1,k),mo_num) call ao_to_mo(cholesky_ao(1,1,k),ao_num,cholesky_mo(1,1,k),mo_num)
enddo enddo
!$OMP END PARALLEL DO !$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 END_PROVIDER

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

@ -4,24 +4,68 @@
BEGIN_DOC BEGIN_DOC
! big_array_coulomb_integrals(j,i,k) = <ij|kj> = (ik|jj) ! 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 END_DOC
integer :: i,j,k,l integer :: i,j,k,l,a
double precision :: get_two_e_integral double precision :: get_two_e_integral
double precision :: integral double precision :: integral
do k = 1, mo_num if (do_ao_cholesky) then
do i = 1, mo_num
do j = 1, mo_num double precision, allocatable :: buffer_jj(:,:), buffer(:,:,:)
l = j allocate(buffer_jj(cholesky_ao_num,mo_num), buffer(mo_num,mo_num,mo_num))
integral = get_two_e_integral(i,j,k,l,mo_integrals_map) do j=1,mo_num
big_array_coulomb_integrals(j,i,k) = integral buffer_jj(:,j) = cholesky_mo_transp(:,j,j)
l = j enddo
integral = get_two_e_integral(i,j,l,k,mo_integrals_map)
big_array_exchange_integrals(j,i,k) = integral 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
enddo endif
END_PROVIDER END_PROVIDER

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

@ -1353,15 +1353,30 @@ END_PROVIDER
integer :: i,j integer :: i,j
double precision :: get_two_e_integral double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map
mo_two_e_integrals_jj = 0.d0 if (do_ao_cholesky) then
mo_two_e_integrals_jj_exchange = 0.d0 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 j=1,mo_num
do i=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_anti(i,j) = mo_two_e_integrals_jj(i,j) - mo_two_e_integrals_jj_exchange(i,j)
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)
enddo enddo
enddo enddo

30
src/trexio/EZFIO.cfg
View File

@ -10,11 +10,17 @@ doc: Name of the exported TREXIO file
interface: ezfio, ocaml, provider interface: ezfio, ocaml, provider
default: None default: None
[export_rdm] [export_basis]
type: logical type: logical
doc: If True, export two-body reduced density matrix doc: If True, export basis set and AOs
interface: ezfio, ocaml, provider 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] [export_ao_one_e_ints]
type: logical type: logical
@ -22,12 +28,6 @@ doc: If True, export one-electron integrals in AO basis
interface: ezfio, ocaml, provider interface: ezfio, ocaml, provider
default: False 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] [export_ao_two_e_ints]
type: logical type: logical
doc: If True, export two-electron integrals in AO basis 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 interface: ezfio, ocaml, provider
default: False 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] [export_mo_two_e_ints]
type: logical type: logical
doc: If True, export two-electron integrals in MO basis 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 interface: ezfio, ocaml, provider
default: False 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 implicit none
read_wf = .True. read_wf = .True.
SOFT_TOUCH read_wf SOFT_TOUCH read_wf
call export_trexio call export_trexio(.False.)
end end

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

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

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

@ -3,6 +3,7 @@ program import_integrals_ao
implicit none implicit none
integer(trexio_t) :: f ! TREXIO file handle integer(trexio_t) :: f ! TREXIO file handle
integer(trexio_exit_code) :: rc integer(trexio_exit_code) :: rc
PROVIDE mo_num
f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc) f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc)
if (f == 0_8) then if (f == 0_8) then
@ -42,10 +43,10 @@ subroutine run(f)
if (trexio_has_nucleus_repulsion(f) == TREXIO_SUCCESS) then if (trexio_has_nucleus_repulsion(f) == TREXIO_SUCCESS) then
rc = trexio_read_nucleus_repulsion(f, s) rc = trexio_read_nucleus_repulsion(f, s)
call trexio_assert(rc, TREXIO_SUCCESS)
if (rc /= TREXIO_SUCCESS) then if (rc /= TREXIO_SUCCESS) then
print *, irp_here, rc print *, irp_here, rc
print *, 'Error reading nuclear repulsion' print *, 'Error reading nuclear repulsion'
call trexio_assert(rc, TREXIO_SUCCESS)
stop -1 stop -1
endif endif
call ezfio_set_nuclei_nuclear_repulsion(s) call ezfio_set_nuclei_nuclear_repulsion(s)
@ -63,6 +64,7 @@ subroutine run(f)
if (rc /= TREXIO_SUCCESS) then if (rc /= TREXIO_SUCCESS) then
print *, irp_here print *, irp_here
print *, 'Error reading AO overlap' print *, 'Error reading AO overlap'
call trexio_assert(rc, TREXIO_SUCCESS)
stop -1 stop -1
endif endif
call ezfio_set_ao_one_e_ints_ao_integrals_overlap(A) call ezfio_set_ao_one_e_ints_ao_integrals_overlap(A)
@ -74,6 +76,7 @@ subroutine run(f)
if (rc /= TREXIO_SUCCESS) then if (rc /= TREXIO_SUCCESS) then
print *, irp_here print *, irp_here
print *, 'Error reading AO kinetic integrals' print *, 'Error reading AO kinetic integrals'
call trexio_assert(rc, TREXIO_SUCCESS)
stop -1 stop -1
endif endif
call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(A) call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(A)
@ -85,6 +88,7 @@ subroutine run(f)
! if (rc /= TREXIO_SUCCESS) then ! if (rc /= TREXIO_SUCCESS) then
! print *, irp_here ! print *, irp_here
! print *, 'Error reading AO ECP local integrals' ! print *, 'Error reading AO ECP local integrals'
! call trexio_assert(rc, TREXIO_SUCCESS)
! stop -1 ! stop -1
! endif ! endif
! call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A) ! call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A)
@ -96,6 +100,7 @@ subroutine run(f)
if (rc /= TREXIO_SUCCESS) then if (rc /= TREXIO_SUCCESS) then
print *, irp_here print *, irp_here
print *, 'Error reading AO potential N-e integrals' print *, 'Error reading AO potential N-e integrals'
call trexio_assert(rc, TREXIO_SUCCESS)
stop -1 stop -1
endif endif
call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A) call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A)
@ -106,41 +111,112 @@ subroutine run(f)
! AO 2e integrals ! AO 2e integrals
! --------------- ! ---------------
PROVIDE ao_integrals_map
integer*4 :: BUFSIZE rc = trexio_has_ao_2e_int(f)
BUFSIZE=ao_num**2 PROVIDE ao_num
allocate(buffer_i(BUFSIZE), buffer_values(BUFSIZE)) if (rc /= TREXIO_HAS_NOT) then
allocate(Vi(4,BUFSIZE), V(BUFSIZE)) 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 integer*8 :: offset, icount
icount = BUFSIZE
rc = TREXIO_SUCCESS offset = 0_8
do while (icount == size(V)) icount = BUFSIZE
rc = trexio_read_ao_2e_int_eri(f, offset, icount, Vi, V) rc = TREXIO_SUCCESS
do m=1,icount do while (icount == size(V))
i = Vi(1,m) rc = trexio_read_ao_2e_int_eri(f, offset, icount, Vi, V)
j = Vi(2,m) do m=1,icount
k = Vi(3,m) i = Vi(1,m)
l = Vi(4,m) j = Vi(2,m)
integral = V(m) k = Vi(3,m)
call two_e_integrals_index(i, j, k, l, buffer_i(m) ) l = Vi(4,m)
buffer_values(m) = integral integral = V(m)
enddo call two_e_integrals_index(i, j, k, l, buffer_i(m) )
call insert_into_ao_integrals_map(int(icount,4),buffer_i,buffer_values) buffer_values(m) = integral
offset = offset + icount 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 if (rc /= TREXIO_SUCCESS) then
exit print *, irp_here
print *, 'Error reading MO 1e integrals'
call trexio_assert(rc, TREXIO_SUCCESS)
stop -1
endif endif
end do call ezfio_set_mo_one_e_ints_mo_one_e_integrals(A)
n_integrals = offset call ezfio_set_mo_one_e_ints_io_mo_one_e_integrals('Read')
endif
deallocate(A)
call map_sort(ao_integrals_map) ! MO 2e integrals
call map_unique(ao_integrals_map) ! ---------------
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) rc = trexio_has_mo_2e_int(f)
call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read') 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 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) 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 :: ndtmp
integer :: ib, ic, id, k integer :: ib, ic, id, k
if(ior(nc,nb) >= 0) then ! True if nc>=0 and nb>=0 if(ior(nc,nb) < 0) return !False if nc>=0 and nb>=0
continue
else
return
endif
ndtmp = nb+nc
do ic = 0,nc do ib=0,nb
d(ic) = d(ic) + c(ic) * b(0) do ic = 0,nc
enddo
do ib=1,nb
d(ib) = d(ib) + c(0) * b(ib)
do ic = 1,nc
d(ib+ic) = d(ib+ic) + c(ic) * b(ib) d(ib+ic) = d(ib+ic) + c(ic) * b(ib)
enddo enddo
enddo enddo
do nd = ndtmp,0,-1 do nd = nb+nc,0,-1
if (d(nd) == 0.d0) then if (d(nd) /= 0.d0) exit
cycle
endif
exit
enddo enddo
end 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 ! U is allocated inside this subroutine
! rank is the number of Cholesky vectors depending on tol ! rank is the number of Cholesky vectors depending on tol
! !
integer :: ndim integer :: ndim
integer, intent(inout) :: rank integer, intent(inout) :: rank
double precision, dimension(ndim, ndim), intent(inout) :: A double precision, intent(inout) :: A(ndim, ndim)
double precision, dimension(ndim, rank), intent(out) :: U double precision, intent(out) :: U(ndim, rank)
double precision, intent(in) :: tol double precision, intent(in) :: tol
integer, dimension(:), allocatable :: piv integer, dimension(:), allocatable :: piv
double precision, dimension(:), allocatable :: work double precision, dimension(:), allocatable :: work
character, parameter :: uplo = "U" character, parameter :: uplo = "U"
integer :: N, LDA integer :: LDA
integer :: info integer :: info
integer :: k, l, rank0 integer :: k, l, rank0
external :: dpstrf
rank0 = rank rank0 = rank
N = size(A, dim=1) LDA = ndim
LDA = N allocate(piv(ndim))
allocate(piv(N)) allocate(work(2*ndim))
allocate(work(2*N)) call dpstrf(uplo, ndim, A, LDA, piv, rank, tol, work, info)
call dpstrf(uplo, N, A, LDA, piv, rank, tol, work, info)
if (rank > rank0) then if (rank > rank0) then
print *, 'Bug: rank > rank0 in pivoted cholesky. Increase rank before calling' print *, 'Bug: rank > rank0 in pivoted cholesky. Increase rank before calling'
stop stop
end if end if
do k = 1, N do k = 1, ndim
A(k+1:, k) = 0.00D+0 A(k+1:ndim, k) = 0.00D+0
end do end do
! TODO: It should be possible to use only one vector of size (1:rank) as a buffer ! TODO: It should be possible to use only one vector of size (1:rank) as a buffer
! to do the swapping in-place ! to do the swapping in-place
U(:,:) = 0.00D+0 U(:,:) = 0.00D+0
do k = 1, N do k = 1, ndim
l = piv(k) l = piv(k)
U(l, :) = A(1:rank, k) U(l, 1:rank) = A(1:rank, k)
end do end do
end subroutine pivoted_cholesky 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 integer(bit_kind), intent(in) :: det
double precision, intent(out) :: energy 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 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 integer :: i1,i2,idx1,idx2
allocate(tmp_F(mo_num,mo_num)) allocate(tmp_F(mo_num,mo_num))
call get_fock_matrix_spin(det,1,tmp_F) call get_fock_matrix_spin(det,1,tmp_F)
!$OMP PARALLEL & !$OMP PARALLEL &
@ -32,7 +32,7 @@ subroutine gen_f_space(det,n1,n2,list1,list2,f)
!$OMP END PARALLEL !$OMP END PARALLEL
deallocate(tmp_F) deallocate(tmp_F)
end end
! V ! 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) integer, intent(in) :: list1(n1),list2(n2),list3(n3),list4(n4)
double precision, intent(out) :: v(n1,n2,n3,n4) double precision, intent(out) :: v(n1,n2,n3,n4)
integer :: i1,i2,i3,i4,idx1,idx2,idx3,idx4 integer :: i1,i2,i3,i4,idx1,idx2,idx3,idx4,k
double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map
double precision, allocatable :: buffer(:,:,:)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,mo_integrals_map) & !$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,mo_num,cholesky_mo_transp,cholesky_ao_num) &
!$OMP PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4)& !$OMP PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4,k,buffer)&
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
!$OMP DO collapse(3) allocate(buffer(mo_num,mo_num,mo_num))
!$OMP DO
do i4 = 1, n4 do i4 = 1, n4
do i3 = 1, n3 idx4 = list4(i4)
do i2 = 1, n2 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 do i1 = 1, n1
idx4 = list4(i4)
idx3 = list3(i3)
idx2 = list2(i2)
idx1 = list1(i1) 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
enddo enddo
enddo enddo
!$OMP END DO !$OMP END DO
deallocate(buffer)
!$OMP END PARALLEL !$OMP END PARALLEL
end end
! full ! full
BEGIN_PROVIDER [double precision, cc_space_v, (mo_num,mo_num,mo_num,mo_num)] BEGIN_PROVIDER [double precision, cc_space_v, (mo_num,mo_num,mo_num,mo_num)]
implicit none implicit none
integer :: i1,i2,i3,i4,k
integer :: i,j,k,l double precision, allocatable :: buffer(:,:,:)
double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP SHARED(cc_space_v,mo_num,mo_integrals_map) & !$OMP SHARED(cc_space_v,mo_num,cholesky_mo_transp,cholesky_ao_num) &
!$OMP PRIVATE(i,j,k,l) & !$OMP PRIVATE(i1,i2,i3,i4,k,buffer)&
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
allocate(buffer(mo_num,mo_num,mo_num))
!$OMP DO collapse(3) !$OMP DO
do l = 1, mo_num do i4 = 1, mo_num
do k = 1, mo_num call dgemm('T','N', mo_num*mo_num, mo_num, cholesky_ao_num, 1.d0, &
do j = 1, mo_num cholesky_mo_transp, cholesky_ao_num, &
do i = 1, mo_num cholesky_mo_transp(1,1,i4), cholesky_ao_num, 0.d0, buffer, mo_num*mo_num)
cc_space_v(i,j,k,l) = get_two_e_integral(i,j,k,l,mo_integrals_map) 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
enddo enddo
enddo enddo
!$OMP END DO !$OMP END DO
deallocate(buffer)
!$OMP END PARALLEL !$OMP END PARALLEL
END_PROVIDER END_PROVIDER
! oooo ! 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)) 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) 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 q = 1, cc_n_mo
do p = 1, cc_n_mo do p = 1, cc_n_mo
cc_space_v_ppqq(p,q) = tmp_v(p,p,q,q) 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 enddo
FREE cc_space_v_vvvv FREE cc_space_v_vvvv
END_PROVIDER END_PROVIDER
! iaia ! 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 integer :: i,j,a,b
allocate(tmp_v(cc_nOa,cc_nOa,cc_nVa,cc_nVa)) 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) 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)
!$OMP PARALLEL & !$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 integer :: i,j,a,b
allocate(tmp_v(cc_nVa,cc_nVa,cc_nOa,cc_nOa)) 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) 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)
!$OMP PARALLEL & !$OMP PARALLEL &
@ -613,7 +616,7 @@ subroutine shift_idx_spin(s,n_S,shift)
else else
shift = n_S(1) shift = n_S(1)
endif endif
end end
! F ! 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. ! Compute the Fock matrix corresponding to two lists of spin orbitals.
! Ex: occ/occ, occ/vir,... ! Ex: occ/occ, occ/vir,...
END_DOC END_DOC
integer(bit_kind), intent(in) :: det(N_int,2) integer(bit_kind), intent(in) :: det(N_int,2)
integer, intent(in) :: n1,n2, n1_S(2), n2_S(2) integer, intent(in) :: n1,n2, n1_S(2), n2_S(2)
integer, intent(in) :: list1(n1,2), list2(n2,2) integer, intent(in) :: list1(n1,2), list2(n2,2)
integer, intent(in) :: dim1, dim2 integer, intent(in) :: dim1, dim2
double precision, intent(out) :: f(dim1, dim2) double precision, intent(out) :: f(dim1, dim2)
double precision, allocatable :: tmp_F(:,:) double precision, allocatable :: tmp_F(:,:)
integer :: i,j, idx_i,idx_j,i_shift,j_shift integer :: i,j, idx_i,idx_j,i_shift,j_shift
integer :: tmp_i,tmp_j integer :: tmp_i,tmp_j
integer :: si,sj,s integer :: si,sj,s
PROVIDE big_array_exchange_integrals big_array_coulomb_integrals
allocate(tmp_F(mo_num,mo_num)) allocate(tmp_F(mo_num,mo_num))
do sj = 1, 2 do sj = 1, 2
call shift_idx_spin(sj,n2_S,j_shift) call shift_idx_spin(sj,n2_S,j_shift)
do si = 1, 2 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
enddo enddo
deallocate(tmp_F) deallocate(tmp_F)
end end
! Get F ! Get F
@ -683,12 +687,12 @@ subroutine get_fock_matrix_spin(det,s,f)
BEGIN_DOC BEGIN_DOC
! Fock matrix alpha or beta of an arbitrary det ! Fock matrix alpha or beta of an arbitrary det
END_DOC END_DOC
integer(bit_kind), intent(in) :: det(N_int,2) integer(bit_kind), intent(in) :: det(N_int,2)
integer, intent(in) :: s integer, intent(in) :: s
double precision, intent(out) :: f(mo_num,mo_num) double precision, intent(out) :: f(mo_num,mo_num)
integer :: p,q,i,s1,s2 integer :: p,q,i,s1,s2
integer(bit_kind) :: res(N_int,2) integer(bit_kind) :: res(N_int,2)
logical :: ok logical :: ok
@ -701,9 +705,11 @@ subroutine get_fock_matrix_spin(det,s,f)
s1 = 2 s1 = 2
s2 = 1 s2 = 1
endif endif
PROVIDE big_array_coulomb_integrals big_array_exchange_integrals
!$OMP PARALLEL & !$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 PRIVATE(p,q,ok,i,res)&
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
!$OMP DO collapse(1) !$OMP DO collapse(1)
@ -713,20 +719,21 @@ subroutine get_fock_matrix_spin(det,s,f)
do i = 1, mo_num do i = 1, mo_num
call apply_hole(det, s1, i, res, ok, N_int) call apply_hole(det, s1, i, res, ok, N_int)
if (ok) then 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 endif
enddo enddo
do i = 1, mo_num do i = 1, mo_num
call apply_hole(det, s2, i, res, ok, N_int) call apply_hole(det, s2, i, res, ok, N_int)
if (ok) then 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 endif
enddo enddo
enddo enddo
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
end end
! V ! 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 integer :: si,sj,sk,sl,s
PROVIDE cc_space_v PROVIDE cc_space_v
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP SHARED(cc_space_v,n1_S,n2_S,n3_S,n4_S,list1,list2,list3,list4,v) & !$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 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 i,j,k,l,idx_i,idx_j,idx_k,idx_l,&
!$OMP tmp_i,tmp_j,tmp_k,tmp_l)& !$OMP tmp_i,tmp_j,tmp_k,tmp_l)&
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
do sl = 1, 2 do sl = 1, 2
call shift_idx_spin(sl,n4_S,l_shift) call shift_idx_spin(sl,n4_S,l_shift)
do sk = 1, 2 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) call shift_idx_spin(sj,n2_S,j_shift)
do si = 1, 2 do si = 1, 2
call shift_idx_spin(si,n1_S,i_shift) call shift_idx_spin(si,n1_S,i_shift)
s = si+sj+sk+sl s = si+sj+sk+sl
! <aa||aa> or <bb||bb> ! <aa||aa> or <bb||bb>
if (s == 4 .or. s == 8) then 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_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk) do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj) 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) l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift idx_l = tmp_l + l_shift
k = list3(tmp_k,sk) 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
enddo enddo
!$OMP END DO !$OMP END DO
! <ab||ab> or <ba||ba> ! <ab||ab> or <ba||ba>
elseif (si == sk .and. sj == sl) then elseif (si == sk .and. sj == sl) then
!$OMP DO collapse(3) !$OMP DO collapse(3)
do tmp_l = 1, n4_S(sl) do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk) do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj) 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) l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift idx_l = tmp_l + l_shift
k = list3(tmp_k,sk) 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
enddo enddo
!$OMP END DO !$OMP END DO
! <ab||ba> or <ba||ab> ! <ab||ba> or <ba||ab>
elseif (si == sl .and. sj == sk) then elseif (si == sl .and. sj == sk) then
!$OMP DO collapse(3) !$OMP DO collapse(3)
do tmp_l = 1, n4_S(sl) do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk) do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj) 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) l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift idx_l = tmp_l + l_shift
k = list3(tmp_k,sk) 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_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk) do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj) 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) l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift idx_l = tmp_l + l_shift
k = list3(tmp_k,sk) 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 enddo
!$OMP END DO !$OMP END DO
endif endif
enddo enddo
enddo enddo
enddo enddo
enddo enddo
!$OMP END PARALLEL !$OMP END PARALLEL
end end
! V_3idx ! 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) call shift_idx_spin(sl,n4_S,l_shift)
tmp_l = idx_l - l_shift tmp_l = idx_l - l_shift
l = list4(tmp_l,sl) l = list4(tmp_l,sl)
!$OMP PARALLEL & !$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 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 PRIVATE(s,si,sj,sk,i_shift,j_shift,k_shift, &
!$OMP i,j,k,idx_i,idx_j,idx_k,& !$OMP i,j,k,idx_i,idx_j,idx_k,&
!$OMP tmp_i,tmp_j,tmp_k)& !$OMP tmp_i,tmp_j,tmp_k)&
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
do sk = 1, 2 do sk = 1, 2
call shift_idx_spin(sk,n3_S,k_shift) call shift_idx_spin(sk,n3_S,k_shift)
do sj = 1, 2 do sj = 1, 2
call shift_idx_spin(sj,n2_S,j_shift) call shift_idx_spin(sj,n2_S,j_shift)
do si = 1, 2 do si = 1, 2
call shift_idx_spin(si,n1_S,i_shift) call shift_idx_spin(si,n1_S,i_shift)
s = si+sj+sk+sl s = si+sj+sk+sl
! <aa||aa> or <bb||bb> ! <aa||aa> or <bb||bb>
if (s == 4 .or. s == 8) then if (s == 4 .or. s == 8) then
!$OMP DO collapse(2) !$OMP DO collapse(2)
do tmp_k = 1, n3_S(sk) do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj) 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) k = list3(tmp_k,sk)
idx_k = tmp_k + k_shift idx_k = tmp_k + k_shift
j = list2(tmp_j,sj) 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
enddo enddo
!$OMP END DO !$OMP END DO
! <ab||ab> or <ba||ba> ! <ab||ab> or <ba||ba>
elseif (si == sk .and. sj == sl) then elseif (si == sk .and. sj == sl) then
!$OMP DO collapse(2) !$OMP DO collapse(2)
do tmp_k = 1, n3_S(sk) do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj) 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) k = list3(tmp_k,sk)
idx_k = tmp_k + k_shift idx_k = tmp_k + k_shift
j = list2(tmp_j,sj) 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
enddo enddo
!$OMP END DO !$OMP END DO
! <ab||ba> or <ba||ab> ! <ab||ba> or <ba||ab>
elseif (si == sl .and. sj == sk) then elseif (si == sl .and. sj == sk) then
!$OMP DO collapse(2) !$OMP DO collapse(2)
do tmp_k = 1, n3_S(sk) do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj) 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) k = list3(tmp_k,sk)
idx_k = tmp_k + k_shift idx_k = tmp_k + k_shift
j = list2(tmp_j,sj) 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,
!$OMP DO collapse(2) !$OMP DO collapse(2)
do tmp_k = 1, n3_S(sk) do tmp_k = 1, n3_S(sk)
do tmp_j = 1, n2_S(sj) 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) k = list3(tmp_k,sk)
idx_k = tmp_k + k_shift idx_k = tmp_k + k_shift
j = list2(tmp_j,sj) 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 enddo
!$OMP END DO !$OMP END DO
endif endif
enddo enddo
enddo enddo
enddo enddo
!$OMP END PARALLEL !$OMP END PARALLEL
end end
! V_3idx_ij_l ! 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) call shift_idx_spin(sk,n3_S,k_shift)
tmp_k = idx_k - k_shift tmp_k = idx_k - k_shift
k = list3(tmp_k,sk) k = list3(tmp_k,sk)
!$OMP PARALLEL & !$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 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 PRIVATE(s,si,sj,sl,i_shift,j_shift,l_shift, &
!$OMP i,j,l,idx_i,idx_j,idx_l,& !$OMP i,j,l,idx_i,idx_j,idx_l,&
!$OMP tmp_i,tmp_j,tmp_l)& !$OMP tmp_i,tmp_j,tmp_l)&
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
do sl = 1, 2 do sl = 1, 2
call shift_idx_spin(sl,n4_S,l_shift) call shift_idx_spin(sl,n4_S,l_shift)
do sj = 1, 2 do sj = 1, 2
call shift_idx_spin(sj,n2_S,j_shift) call shift_idx_spin(sj,n2_S,j_shift)
do si = 1, 2 do si = 1, 2
call shift_idx_spin(si,n1_S,i_shift) call shift_idx_spin(si,n1_S,i_shift)
s = si+sj+sk+sl s = si+sj+sk+sl
! <aa||aa> or <bb||bb> ! <aa||aa> or <bb||bb>
if (s == 4 .or. s == 8) then if (s == 4 .or. s == 8) then
!$OMP DO collapse(2) !$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl) do tmp_l = 1, n4_S(sl)
do tmp_j = 1, n2_S(sj) 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) l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift idx_l = tmp_l + l_shift
j = list2(tmp_j,sj) 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
enddo enddo
!$OMP END DO !$OMP END DO
! <ab||ab> or <ba||ba> ! <ab||ab> or <ba||ba>
elseif (si == sk .and. sj == sl) then elseif (si == sk .and. sj == sl) then
!$OMP DO collapse(2) !$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl) do tmp_l = 1, n4_S(sl)
do tmp_j = 1, n2_S(sj) 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) l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift idx_l = tmp_l + l_shift
j = list2(tmp_j,sj) 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
enddo enddo
!$OMP END DO !$OMP END DO
! <ab||ba> or <ba||ab> ! <ab||ba> or <ba||ab>
elseif (si == sl .and. sj == sk) then elseif (si == sl .and. sj == sk) then
!$OMP DO collapse(2) !$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl) do tmp_l = 1, n4_S(sl)
do tmp_j = 1, n2_S(sj) 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) l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift idx_l = tmp_l + l_shift
j = list2(tmp_j,sj) 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
!$OMP DO collapse(2) !$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl) do tmp_l = 1, n4_S(sl)
do tmp_j = 1, n2_S(sj) 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) l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift idx_l = tmp_l + l_shift
j = list2(tmp_j,sj) 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 enddo
!$OMP END DO !$OMP END DO
endif endif
enddo enddo
enddo enddo
enddo enddo
!$OMP END PARALLEL !$OMP END PARALLEL
end end
! V_3idx_i_kl ! 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) call shift_idx_spin(sj,n2_S,j_shift)
tmp_j = idx_j - j_shift tmp_j = idx_j - j_shift
j = list2(tmp_j,sj) j = list2(tmp_j,sj)
!$OMP PARALLEL & !$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 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 PRIVATE(s,si,sk,sl,i_shift,l_shift,k_shift, &
!$OMP i,k,l,idx_i,idx_k,idx_l,& !$OMP i,k,l,idx_i,idx_k,idx_l,&
!$OMP tmp_i,tmp_k,tmp_l)& !$OMP tmp_i,tmp_k,tmp_l)&
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
do sl = 1, 2 do sl = 1, 2
call shift_idx_spin(sl,n4_S,l_shift) call shift_idx_spin(sl,n4_S,l_shift)
do sk = 1, 2 do sk = 1, 2
call shift_idx_spin(sk,n3_S,k_shift) call shift_idx_spin(sk,n3_S,k_shift)
do si = 1, 2 do si = 1, 2
call shift_idx_spin(si,n1_S,i_shift) call shift_idx_spin(si,n1_S,i_shift)
s = si+sj+sk+sl s = si+sj+sk+sl
! <aa||aa> or <bb||bb> ! <aa||aa> or <bb||bb>
if (s == 4 .or. s == 8) then if (s == 4 .or. s == 8) then
!$OMP DO collapse(2) !$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl) do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk) 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) l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift idx_l = tmp_l + l_shift
k = list3(tmp_k,sk) 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
enddo enddo
!$OMP END DO !$OMP END DO
! <ab||ab> or <ba||ba> ! <ab||ab> or <ba||ba>
elseif (si == sk .and. sj == sl) then elseif (si == sk .and. sj == sl) then
!$OMP DO collapse(2) !$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl) do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk) 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) l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift idx_l = tmp_l + l_shift
k = list3(tmp_k,sk) 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
enddo enddo
!$OMP END DO !$OMP END DO
! <ab||ba> or <ba||ab> ! <ab||ba> or <ba||ab>
elseif (si == sl .and. sj == sk) then elseif (si == sl .and. sj == sk) then
!$OMP DO collapse(2) !$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl) do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk) 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) l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift idx_l = tmp_l + l_shift
k = list3(tmp_k,sk) 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
!$OMP DO collapse(2) !$OMP DO collapse(2)
do tmp_l = 1, n4_S(sl) do tmp_l = 1, n4_S(sl)
do tmp_k = 1, n3_S(sk) 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) l = list4(tmp_l,sl)
idx_l = tmp_l + l_shift idx_l = tmp_l + l_shift
k = list3(tmp_k,sk) 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 enddo
!$OMP END DO !$OMP END DO
endif endif
enddo enddo
enddo enddo
enddo enddo
!$OMP END PARALLEL !$OMP END PARALLEL
end 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 SHARED(nO,nV,t1,r1,cc_level_shift,f_o,f_v) &
!$OMP PRIVATE(i,a) & !$OMP PRIVATE(i,a) &
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
!$OMP DO collapse(1) !$OMP DO
do a = 1, nV do a = 1, nV
do i = 1, nO do i = 1, nO
t1(i,a) = t1(i,a) - r1(i,a) / (f_o(i) - f_v(a) - cc_level_shift) 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 SHARED(nO,nV,t2,r2,cc_level_shift,f_o,f_v) &
!$OMP PRIVATE(i,j,a,b) & !$OMP PRIVATE(i,j,a,b) &
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
!$OMP DO collapse(3) !$OMP DO
do b = 1, nV do b = 1, nV
do a = 1, nV do a = 1, nV
do j = 1, nO do j = 1, nO