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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf

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AbdAmmar 2023-06-21 10:44:45 +02:00
commit 45f7d69e70
116 changed files with 10545 additions and 2657 deletions
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2
configure vendored
View File

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

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

5
ocaml/Input_mo_basis.ml
View File

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

3
ocaml/qp_run.ml
View File

@ -38,7 +38,8 @@ let run slave ?prefix exe ezfio_file =
| Unix.Unix_error _ -> try_new_port (port_number+100)
in
let result =
try_new_port 41279
let port = 10*(Unix.getpid () mod 2823) + 32_769 in
try_new_port port
in
Zmq.Socket.close dummy_socket;
Zmq.Context.terminate zmq_context;

2
scripts/compilation/cache_compile.py
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@ -1,7 +1,7 @@
#!/usr/bin/env python3
"""
Save the .o from a .f90
and is the .o is asked a second time, retur it
and is the .o is asked a second time, return it
Take in argv command like:
ifort -g -openmp -I IRPF90_temp/Ezfio_files/ -c IRPF90_temp/Integrals_Monoelec/kin_ao_ints.irp.module.F90 -o IRPF90_temp/Integrals_Monoelec/kin_ao_ints.irp.module.o
"""

188
src/trexio/qp_import_trexio.py → scripts/qp_import_trexio.py
View File

@ -13,11 +13,17 @@ Options:
import sys
import os
import trexio
import numpy as np
from functools import reduce
from ezfio import ezfio
from docopt import docopt
import qp_bitmasks
try:
import trexio
except ImportError:
print("Error: trexio python module is not found. Try python3 -m pip install trexio")
sys.exit(1)
try:
@ -90,14 +96,15 @@ def write_ezfio(trexio_filename, filename):
p = re.compile(r'(\d*)$')
label = [p.sub("", x).capitalize() for x in label]
ezfio.set_nuclei_nucl_label(label)
print("OK")
else:
ezfio.set_nuclei_nucl_num(1)
ezfio.set_nuclei_nucl_charge([0.])
ezfio.set_nuclei_nucl_coord([0.,0.,0.])
ezfio.set_nuclei_nucl_label(["X"])
print("None")
print("OK")
print("Electrons\t...\t", end=' ')
@ -105,12 +112,12 @@ def write_ezfio(trexio_filename, filename):
try:
num_beta = trexio.read_electron_dn_num(trexio_file)
except:
num_beta = sum(charge)//2
num_beta = int(sum(charge))//2
try:
num_alpha = trexio.read_electron_up_num(trexio_file)
except:
num_alpha = sum(charge) - num_beta
num_alpha = int(sum(charge)) - num_beta
if num_alpha == 0:
print("\n\nError: There are zero electrons in the TREXIO file.\n\n")
@ -118,7 +125,7 @@ def write_ezfio(trexio_filename, filename):
ezfio.set_electrons_elec_alpha_num(num_alpha)
ezfio.set_electrons_elec_beta_num(num_beta)
print("OK")
print(f"{num_alpha} {num_beta}")
print("Basis\t\t...\t", end=' ')
@ -126,60 +133,113 @@ def write_ezfio(trexio_filename, filename):
try:
basis_type = trexio.read_basis_type(trexio_file)
if basis_type.lower() not in ["gaussian", "slater"]:
raise TypeError
if basis_type.lower() in ["gaussian", "slater"]:
shell_num = trexio.read_basis_shell_num(trexio_file)
prim_num = trexio.read_basis_prim_num(trexio_file)
ang_mom = trexio.read_basis_shell_ang_mom(trexio_file)
nucl_index = trexio.read_basis_nucleus_index(trexio_file)
exponent = trexio.read_basis_exponent(trexio_file)
coefficient = trexio.read_basis_coefficient(trexio_file)
shell_index = trexio.read_basis_shell_index(trexio_file)
ao_shell = trexio.read_ao_shell(trexio_file)
shell_num = trexio.read_basis_shell_num(trexio_file)
prim_num = trexio.read_basis_prim_num(trexio_file)
ang_mom = trexio.read_basis_shell_ang_mom(trexio_file)
nucl_index = trexio.read_basis_nucleus_index(trexio_file)
exponent = trexio.read_basis_exponent(trexio_file)
coefficient = trexio.read_basis_coefficient(trexio_file)
shell_index = trexio.read_basis_shell_index(trexio_file)
ao_shell = trexio.read_ao_shell(trexio_file)
ezfio.set_basis_basis("Read from TREXIO")
ezfio.set_ao_basis_ao_basis("Read from TREXIO")
ezfio.set_basis_shell_num(shell_num)
ezfio.set_basis_prim_num(prim_num)
ezfio.set_basis_shell_ang_mom(ang_mom)
ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
ezfio.set_basis_prim_expo(exponent)
ezfio.set_basis_prim_coef(coefficient)
ezfio.set_basis_basis("Read from TREXIO")
ezfio.set_basis_shell_num(shell_num)
ezfio.set_basis_prim_num(prim_num)
ezfio.set_basis_shell_ang_mom(ang_mom)
ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
ezfio.set_basis_prim_expo(exponent)
ezfio.set_basis_prim_coef(coefficient)
nucl_shell_num = []
prev = None
m = 0
for i in ao_shell:
if i != prev:
m += 1
if prev is None or nucl_index[i] != nucl_index[prev]:
nucl_shell_num.append(m)
m = 0
prev = i
assert (len(nucl_shell_num) == nucl_num)
nucl_shell_num = []
prev = None
m = 0
for i in ao_shell:
if i != prev:
m += 1
if prev is None or nucl_index[i] != nucl_index[prev]:
nucl_shell_num.append(m)
m = 0
prev = i
assert (len(nucl_shell_num) == nucl_num)
shell_prim_num = []
prev = shell_index[0]
count = 0
for i in shell_index:
if i != prev:
shell_prim_num.append(count)
count = 0
count += 1
prev = i
shell_prim_num.append(count)
shell_prim_num = []
prev = shell_index[0]
count = 0
for i in shell_index:
if i != prev:
shell_prim_num.append(count)
count = 0
count += 1
prev = i
shell_prim_num.append(count)
assert (len(shell_prim_num) == shell_num)
assert (len(shell_prim_num) == shell_num)
ezfio.set_basis_shell_prim_num(shell_prim_num)
ezfio.set_basis_shell_index([x+1 for x in shell_index])
ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
ezfio.set_basis_shell_prim_num(shell_prim_num)
ezfio.set_basis_shell_index([x+1 for x in shell_index])
ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
shell_factor = trexio.read_basis_shell_factor(trexio_file)
prim_factor = trexio.read_basis_prim_factor(trexio_file)
shell_factor = trexio.read_basis_shell_factor(trexio_file)
prim_factor = trexio.read_basis_prim_factor(trexio_file)
print("OK")
elif basis_type.lower() == "numerical":
shell_num = trexio.read_basis_shell_num(trexio_file)
prim_num = shell_num
ang_mom = trexio.read_basis_shell_ang_mom(trexio_file)
nucl_index = trexio.read_basis_nucleus_index(trexio_file)
exponent = [1.]*prim_num
coefficient = [1.]*prim_num
shell_index = [i for i in range(shell_num)]
ao_shell = trexio.read_ao_shell(trexio_file)
ezfio.set_basis_basis("None")
ezfio.set_ao_basis_ao_basis("None")
ezfio.set_basis_shell_num(shell_num)
ezfio.set_basis_prim_num(prim_num)
ezfio.set_basis_shell_ang_mom(ang_mom)
ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
ezfio.set_basis_prim_expo(exponent)
ezfio.set_basis_prim_coef(coefficient)
nucl_shell_num = []
prev = None
m = 0
for i in ao_shell:
if i != prev:
m += 1
if prev is None or nucl_index[i] != nucl_index[prev]:
nucl_shell_num.append(m)
m = 0
prev = i
assert (len(nucl_shell_num) == nucl_num)
shell_prim_num = []
prev = shell_index[0]
count = 0
for i in shell_index:
if i != prev:
shell_prim_num.append(count)
count = 0
count += 1
prev = i
shell_prim_num.append(count)
assert (len(shell_prim_num) == shell_num)
ezfio.set_basis_shell_prim_num(shell_prim_num)
ezfio.set_basis_shell_index([x+1 for x in shell_index])
ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
shell_factor = trexio.read_basis_shell_factor(trexio_file)
prim_factor = [1.]*prim_num
else:
raise TypeError
print(basis_type)
except:
print("None")
ezfio.set_ao_basis_ao_cartesian(True)
@ -256,9 +316,11 @@ def write_ezfio(trexio_filename, filename):
# ezfio.set_ao_basis_ao_prim_num_max(prim_num_max)
ezfio.set_ao_basis_ao_coef(coef)
ezfio.set_ao_basis_ao_expo(expo)
ezfio.set_ao_basis_ao_basis("Read from TREXIO")
print("OK")
print("OK")
else:
print("None")
# _
@ -279,6 +341,7 @@ def write_ezfio(trexio_filename, filename):
except:
label = "None"
ezfio.set_mo_basis_mo_label(label)
ezfio.set_determinants_mo_label(label)
try:
clss = trexio.read_mo_class(trexio_file)
@ -303,10 +366,10 @@ def write_ezfio(trexio_filename, filename):
for i in range(num_beta):
mo_occ[i] += 1.
ezfio.set_mo_basis_mo_occ(mo_occ)
print("OK")
except:
pass
print("None")
print("OK")
print("Pseudos\t\t...\t", end=' ')
@ -386,8 +449,23 @@ def write_ezfio(trexio_filename, filename):
ezfio.set_pseudo_pseudo_n_kl(pseudo_n_kl)
ezfio.set_pseudo_pseudo_v_kl(pseudo_v_kl)
ezfio.set_pseudo_pseudo_dz_kl(pseudo_dz_kl)
print("OK")
else:
print("None")
print("Determinant\t\t...\t", end=' ')
alpha = [ i for i in range(num_alpha) ]
beta = [ i for i in range(num_beta) ]
if trexio.has_mo_spin(trexio_file):
spin = trexio.read_mo_spin(trexio_file)
beta = [ i for i in range(mo_num) if spin[i] == 1 ]
beta = [ beta[i] for i in range(num_beta) ]
alpha = qp_bitmasks.BitMask(alpha)
beta = qp_bitmasks.BitMask(beta )
print(alpha)
print(beta)
print("OK")

6
scripts/utility/qp_bitmasks.py
View File

@ -22,7 +22,7 @@ def int_to_string(s):
assert s>=0
AssertionError
"""
assert type(s) in (int, long)
assert type(s) == int
assert s>=0
return '{s:0b}'.format(s=s)
@ -62,7 +62,7 @@ def int_to_bitmask(s,bit_kind_size=BIT_KIND_SIZE):
['1111111111111111111111111111111111111111111111111111111111110110']
>>>
"""
assert type(s) in (int, long)
assert type(s) == int
if s < 0:
s = s + (1 << bit_kind_size)
return ['{s:0{width}b}'.format(s=s,width=bit_kind_size)]
@ -104,7 +104,7 @@ class BitMask(object):
return self._data_int[i]
def __setitem__(self,i,value):
if type(value) in (int,long):
if type(value) == int :
self._data_int[i] = value
elif type(value) == str:
s = string_to_bitmask(value,bit_kind_size=self.bit_kind_size)[0]

12
src/ao_basis/EZFIO.cfg
View File

@ -67,3 +67,15 @@ doc: Use normalized primitive functions
interface: ezfio, provider
default: true
[ao_expoim_cosgtos]
type: double precision
doc: imag part for Exponents for each primitive of each cosGTOs |AO|
size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
interface: ezfio, provider
[use_cosgtos]
type: logical
doc: If true, use cosgtos for AO integrals
interface: ezfio
default: False

34
src/ao_basis/cosgtos.irp.f Normal file
View File

@ -0,0 +1,34 @@
BEGIN_PROVIDER [ logical, use_cosgtos ]
implicit none
BEGIN_DOC
! If true, use cosgtos for AO integrals
END_DOC
logical :: has
PROVIDE ezfio_filename
use_cosgtos = .False.
if (mpi_master) then
call ezfio_has_ao_basis_use_cosgtos(has)
if (has) then
! write(6,'(A)') '.. >>>>> [ IO READ: use_cosgtos ] <<<<< ..'
call ezfio_get_ao_basis_use_cosgtos(use_cosgtos)
else
call ezfio_set_ao_basis_use_cosgtos(use_cosgtos)
endif
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( use_cosgtos, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read use_cosgtos with MPI'
endif
IRP_ENDIF
! call write_time(6)
END_PROVIDER

14
src/ao_many_one_e_ints/listj1b.irp.f
View File

@ -62,6 +62,7 @@ END_PROVIDER
double precision :: tmp_cent_x, tmp_cent_y, tmp_cent_z
provide j1b_pen
provide j1b_pen_coef
List_all_comb_b2_coef = 0.d0
List_all_comb_b2_expo = 0.d0
@ -127,8 +128,8 @@ END_PROVIDER
List_all_comb_b2_expo( 1) = 0.d0
List_all_comb_b2_cent(1:3,1) = 0.d0
do i = 1, nucl_num
List_all_comb_b2_coef( i+1) = -1.d0
List_all_comb_b2_expo( i+1) = j1b_pen( i)
List_all_comb_b2_coef( i+1) = -1.d0 * j1b_pen_coef(i)
List_all_comb_b2_expo( i+1) = j1b_pen(i)
List_all_comb_b2_cent(1,i+1) = nucl_coord(i,1)
List_all_comb_b2_cent(2,i+1) = nucl_coord(i,2)
List_all_comb_b2_cent(3,i+1) = nucl_coord(i,3)
@ -225,6 +226,7 @@ END_PROVIDER
double precision :: dx, dy, dz, r2
provide j1b_pen
provide j1b_pen_coef
List_all_comb_b3_coef = 0.d0
List_all_comb_b3_expo = 0.d0
@ -296,8 +298,8 @@ END_PROVIDER
do i = 1, nucl_num
ii = ii + 1
List_all_comb_b3_coef( ii) = -2.d0
List_all_comb_b3_expo( ii) = j1b_pen( i)
List_all_comb_b3_coef( ii) = -2.d0 * j1b_pen_coef(i)
List_all_comb_b3_expo( ii) = j1b_pen(i)
List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
List_all_comb_b3_cent(3,ii) = nucl_coord(i,3)
@ -305,7 +307,7 @@ END_PROVIDER
do i = 1, nucl_num
ii = ii + 1
List_all_comb_b3_coef( ii) = 1.d0
List_all_comb_b3_coef( ii) = 1.d0 * j1b_pen_coef(i) * j1b_pen_coef(i)
List_all_comb_b3_expo( ii) = 2.d0 * j1b_pen(i)
List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
@ -337,7 +339,7 @@ END_PROVIDER
ii = ii + 1
! x 2 to avoid doing integrals twice
List_all_comb_b3_coef( ii) = 2.d0 * dexp(-tmp1*tmp2*tmp4*r2)
List_all_comb_b3_coef( ii) = 2.d0 * dexp(-tmp1*tmp2*tmp4*r2) * j1b_pen_coef(i) * j1b_pen_coef(j)
List_all_comb_b3_expo( ii) = tmp3
List_all_comb_b3_cent(1,ii) = tmp4 * (tmp1 * xi + tmp2 * xj)
List_all_comb_b3_cent(2,ii) = tmp4 * (tmp1 * yi + tmp2 * yj)

1
src/ao_one_e_ints/NEED
View File

@ -1,3 +1,2 @@
ao_basis
pseudo
cosgtos_ao_int

0
src/cosgtos_ao_int/aos_cosgtos.irp.f → src/ao_one_e_ints/aos_cosgtos.irp.f
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0
src/cosgtos_ao_int/one_e_Coul_integrals.irp.f → src/ao_one_e_ints/one_e_Coul_integrals_cosgtos.irp.f
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0
src/cosgtos_ao_int/one_e_kin_integrals.irp.f → src/ao_one_e_ints/one_e_kin_integrals_cosgtos.irp.f
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24
src/ao_one_e_ints/pot_ao_ints.irp.f
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@ -104,6 +104,9 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
IF(do_pseudo) THEN
ao_integrals_n_e += ao_pseudo_integrals
ENDIF
IF(point_charges) THEN
ao_integrals_n_e += ao_integrals_pt_chrg
ENDIF
endif
@ -455,10 +458,12 @@ recursive subroutine I_x1_pol_mult_one_e(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
do ix=0,nx
X(ix) *= dble(c)
enddo
call multiply_poly(X,nx,R2x,2,d,nd)
! call multiply_poly(X,nx,R2x,2,d,nd)
call multiply_poly_c2(X,nx,R2x,d,nd)
ny=0
call I_x2_pol_mult_one_e(c,R1x,R1xp,R2x,Y,ny,n_pt_in)
call multiply_poly(Y,ny,R1x,2,d,nd)
! call multiply_poly(Y,ny,R1x,2,d,nd)
call multiply_poly_c2(Y,ny,R1x,d,nd)
else
do ix=0,n_pt_in
X(ix) = 0.d0
@ -469,7 +474,8 @@ recursive subroutine I_x1_pol_mult_one_e(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
do ix=0,nx
X(ix) *= dble(a-1)
enddo
call multiply_poly(X,nx,R2x,2,d,nd)
! call multiply_poly(X,nx,R2x,2,d,nd)
call multiply_poly_c2(X,nx,R2x,d,nd)
nx = nd
do ix=0,n_pt_in
@ -479,10 +485,12 @@ recursive subroutine I_x1_pol_mult_one_e(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
do ix=0,nx
X(ix) *= dble(c)
enddo
call multiply_poly(X,nx,R2x,2,d,nd)
! call multiply_poly(X,nx,R2x,2,d,nd)
call multiply_poly_c2(X,nx,R2x,d,nd)
ny=0
call I_x1_pol_mult_one_e(a-1,c,R1x,R1xp,R2x,Y,ny,n_pt_in)
call multiply_poly(Y,ny,R1x,2,d,nd)
! call multiply_poly(Y,ny,R1x,2,d,nd)
call multiply_poly_c2(Y,ny,R1x,d,nd)
endif
end
@ -519,7 +527,8 @@ recursive subroutine I_x2_pol_mult_one_e(c,R1x,R1xp,R2x,d,nd,dim)
do ix=0,nx
X(ix) *= dble(c-1)
enddo
call multiply_poly(X,nx,R2x,2,d,nd)
! call multiply_poly(X,nx,R2x,2,d,nd)
call multiply_poly_c2(X,nx,R2x,d,nd)
ny = 0
do ix=0,dim
Y(ix) = 0.d0
@ -527,7 +536,8 @@ recursive subroutine I_x2_pol_mult_one_e(c,R1x,R1xp,R2x,d,nd,dim)
call I_x1_pol_mult_one_e(0,c-1,R1x,R1xp,R2x,Y,ny,dim)
if(ny.ge.0)then
call multiply_poly(Y,ny,R1xp,2,d,nd)
! call multiply_poly(Y,ny,R1xp,2,d,nd)
call multiply_poly_c2(Y,ny,R1xp,d,nd)
endif
endif
end

13
src/ao_two_e_ints/EZFIO.cfg
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@ -4,6 +4,19 @@ doc: Read/Write |AO| integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[ao_integrals_threshold]
type: Threshold
doc: If | (pq|rs) | < `ao_integrals_threshold` then (pq|rs) is zero
interface: ezfio,provider,ocaml
default: 1.e-15
ezfio_name: threshold_ao
[ao_cholesky_threshold]
type: Threshold
doc: If | (ii|jj) | < `ao_cholesky_threshold` then (ii|jj) is zero
interface: ezfio,provider,ocaml
default: 1.e-12
[do_direct_integrals]
type: logical
doc: Compute integrals on the fly (very slow, only for debugging)

115
src/ao_two_e_ints/cholesky.irp.f
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@ -4,29 +4,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num_guess ]
! Number of Cholesky vectors in AO basis
END_DOC
integer :: i,j,k,l
double precision :: xnorm0, x, integral
double precision, external :: ao_two_e_integral
cholesky_ao_num_guess = 0
xnorm0 = 0.d0
x = 0.d0
do j=1,ao_num
do i=1,ao_num
integral = ao_two_e_integral(i,i,j,j)
if (integral > ao_integrals_threshold) then
cholesky_ao_num_guess += 1
else
x += integral
endif
enddo
enddo
print *, 'Cholesky decomposition of AO integrals'
print *, '--------------------------------------'
print *, ''
print *, 'Estimated Error: ', x
print *, 'Guess size: ', cholesky_ao_num_guess, '(', 100.d0*dble(cholesky_ao_num_guess)/dble(ao_num*ao_num), ' %)'
cholesky_ao_num_guess = ao_num*ao_num
END_PROVIDER
BEGIN_PROVIDER [ integer, cholesky_ao_num ]
@ -39,7 +17,7 @@ END_PROVIDER
END_DOC
type(c_ptr) :: ptr
integer :: fd, i,j,k,l, rank
integer :: fd, i,j,k,l,m,rank
double precision, pointer :: ao_integrals(:,:,:,:)
double precision, external :: ao_two_e_integral
@ -49,28 +27,83 @@ END_PROVIDER
8, fd, .False., ptr)
call c_f_pointer(ptr, ao_integrals, (/ao_num, ao_num, ao_num, ao_num/))
double precision :: integral
print*, 'Providing the AO integrals (Cholesky)'
call wall_time(wall_1)
call cpu_time(cpu_1)
ao_integrals = 0.d0
double precision :: integral, cpu_1, cpu_2, wall_1, wall_2
logical, external :: ao_two_e_integral_zero
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,k,l, integral) SCHEDULE(dynamic)
do l=1,ao_num
do j=1,l
do k=1,ao_num
do i=1,k
if (ao_two_e_integral_zero(i,j,k,l)) cycle
integral = ao_two_e_integral(i,k,j,l)
ao_integrals(i,k,j,l) = integral
ao_integrals(k,i,j,l) = integral
ao_integrals(i,k,l,j) = integral
ao_integrals(k,i,l,j) = integral
enddo
double precision, external :: get_ao_two_e_integral
if (read_ao_two_e_integrals) then
PROVIDE ao_two_e_integrals_in_map
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l, integral, wall_2)
do m=0,9
do l=1+m,ao_num,10
!$OMP DO SCHEDULE(dynamic)
do j=1,ao_num
do k=1,ao_num
do i=1,ao_num
if (ao_two_e_integral_zero(i,j,k,l)) cycle
integral = get_ao_two_e_integral(i,j,k,l, ao_integrals_map)
ao_integrals(i,k,j,l) = integral
enddo
enddo
enddo
!$OMP END DO NOWAIT
enddo
!$OMP MASTER
call wall_time(wall_2)
print '(I10,'' % in'', 4X, F10.2, '' s.'')', (m+1) * 10, wall_2-wall_1
!$OMP END MASTER
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP END PARALLEL
else
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l, integral, wall_2)
do m=0,9
do l=1+m,ao_num,10
!$OMP DO SCHEDULE(dynamic)
do j=1,l
do k=1,ao_num
do i=1,min(k,j)
if (ao_two_e_integral_zero(i,j,k,l)) cycle
integral = ao_two_e_integral(i,k,j,l)
ao_integrals(i,k,j,l) = integral
ao_integrals(k,i,j,l) = integral
ao_integrals(i,k,l,j) = integral
ao_integrals(k,i,l,j) = integral
ao_integrals(j,l,i,k) = integral
ao_integrals(j,l,k,i) = integral
ao_integrals(l,j,i,k) = integral
ao_integrals(l,j,k,i) = integral
enddo
enddo
enddo
!$OMP END DO NOWAIT
enddo
!$OMP MASTER
call wall_time(wall_2)
print '(I10,'' % in'', 4X, F10.2, '' s.'')', (m+1) * 10, wall_2-wall_1
!$OMP END MASTER
enddo
!$OMP END PARALLEL
call wall_time(wall_2)
call cpu_time(cpu_2)
print*, 'AO integrals provided:'
print*, ' cpu time :',cpu_2 - cpu_1, 's'
print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )'
endif
! Call Lapack
cholesky_ao_num = cholesky_ao_num_guess
call pivoted_cholesky(ao_integrals, cholesky_ao_num, ao_integrals_threshold, ao_num*ao_num, cholesky_ao)
call pivoted_cholesky(ao_integrals, cholesky_ao_num, ao_cholesky_threshold, ao_num*ao_num, cholesky_ao)
print *, 'Rank: ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
! Remove mmap

0
src/cosgtos_ao_int/gauss_legendre.irp.f → src/ao_two_e_ints/gauss_legendre.irp.f
View File

30
src/cosgtos_ao_int/two_e_Coul_integrals.irp.f → src/ao_two_e_ints/two_e_Coul_integrals_cosgtos.irp.f
View File

@ -29,14 +29,14 @@ double precision function ao_two_e_integral_cosgtos(i, j, k, l)
complex*16 :: integral5, integral6, integral7, integral8
complex*16 :: integral_tot
double precision :: ao_two_e_integral_cosgtos_schwartz_accel
double precision :: ao_2e_cosgtos_schwartz_accel
complex*16 :: ERI_cosgtos
complex*16 :: general_primitive_integral_cosgtos
if(ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024) then
!print *, ' with shwartz acc '
ao_two_e_integral_cosgtos = ao_two_e_integral_cosgtos_schwartz_accel(i, j, k, l)
ao_two_e_integral_cosgtos = ao_2e_cosgtos_schwartz_accel(i, j, k, l)
else
!print *, ' without shwartz acc '
@ -294,7 +294,7 @@ end function ao_two_e_integral_cosgtos
! ---
double precision function ao_two_e_integral_cosgtos_schwartz_accel(i, j, k, l)
double precision function ao_2e_cosgtos_schwartz_accel(i, j, k, l)
BEGIN_DOC
! integral of the AO basis <ik|jl> or (ij|kl)
@ -329,7 +329,7 @@ double precision function ao_two_e_integral_cosgtos_schwartz_accel(i, j, k, l)
complex*16 :: ERI_cosgtos
complex*16 :: general_primitive_integral_cosgtos
ao_two_e_integral_cosgtos_schwartz_accel = 0.d0
ao_2e_cosgtos_schwartz_accel = 0.d0
dim1 = n_pt_max_integrals
@ -519,8 +519,7 @@ double precision function ao_two_e_integral_cosgtos_schwartz_accel(i, j, k, l)
integral_tot = integral1 + integral2 + integral3 + integral4 + integral5 + integral6 + integral7 + integral8
ao_two_e_integral_cosgtos_schwartz_accel = ao_two_e_integral_cosgtos_schwartz_accel &
+ coef4 * 2.d0 * real(integral_tot)
ao_2e_cosgtos_schwartz_accel = ao_2e_cosgtos_schwartz_accel + coef4 * 2.d0 * real(integral_tot)
enddo ! s
enddo ! r
enddo ! q
@ -698,8 +697,7 @@ double precision function ao_two_e_integral_cosgtos_schwartz_accel(i, j, k, l)
integral_tot = integral1 + integral2 + integral3 + integral4 + integral5 + integral6 + integral7 + integral8
ao_two_e_integral_cosgtos_schwartz_accel = ao_two_e_integral_cosgtos_schwartz_accel &
+ coef4 * 2.d0 * real(integral_tot)
ao_2e_cosgtos_schwartz_accel = ao_2e_cosgtos_schwartz_accel + coef4 * 2.d0 * real(integral_tot)
enddo ! s
enddo ! r
enddo ! q
@ -709,11 +707,11 @@ double precision function ao_two_e_integral_cosgtos_schwartz_accel(i, j, k, l)
deallocate(schwartz_kl)
end function ao_two_e_integral_cosgtos_schwartz_accel
end function ao_2e_cosgtos_schwartz_accel
! ---
BEGIN_PROVIDER [ double precision, ao_two_e_integral_cosgtos_schwartz, (ao_num,ao_num) ]
BEGIN_PROVIDER [ double precision, ao_2e_cosgtos_schwartz, (ao_num,ao_num)]
BEGIN_DOC
! Needed to compute Schwartz inequalities
@ -723,16 +721,16 @@ BEGIN_PROVIDER [ double precision, ao_two_e_integral_cosgtos_schwartz, (ao_num,a
integer :: i, k
double precision :: ao_two_e_integral_cosgtos
ao_two_e_integral_cosgtos_schwartz(1,1) = ao_two_e_integral_cosgtos(1, 1, 1, 1)
ao_2e_cosgtos_schwartz(1,1) = ao_two_e_integral_cosgtos(1, 1, 1, 1)
!$OMP PARALLEL DO PRIVATE(i,k) &
!$OMP DEFAULT(NONE) &
!$OMP SHARED(ao_num, ao_two_e_integral_cosgtos_schwartz) &
!$OMP PARALLEL DO PRIVATE(i,k) &
!$OMP DEFAULT(NONE) &
!$OMP SHARED(ao_num, ao_2e_cosgtos_schwartz) &
!$OMP SCHEDULE(dynamic)
do i = 1, ao_num
do k = 1, i
ao_two_e_integral_cosgtos_schwartz(i,k) = dsqrt(ao_two_e_integral_cosgtos(i, i, k, k))
ao_two_e_integral_cosgtos_schwartz(k,i) = ao_two_e_integral_cosgtos_schwartz(i,k)
ao_2e_cosgtos_schwartz(i,k) = dsqrt(ao_two_e_integral_cosgtos(i, i, k, k))
ao_2e_cosgtos_schwartz(k,i) = ao_2e_cosgtos_schwartz(i,k)
enddo
enddo
!$OMP END PARALLEL DO

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

@ -590,8 +590,20 @@ double precision function general_primitive_integral(dim, &
d_poly(i)=0.d0
enddo
!DIR$ FORCEINLINE
call multiply_poly(Ix_pol,n_Ix,Iy_pol,n_Iy,d_poly,n_pt_tmp)
! call multiply_poly(Ix_pol,n_Ix,Iy_pol,n_Iy,d_poly,n_pt_tmp)
integer :: ib, ic
if (ior(n_Ix,n_Iy) >= 0) then
do ib=0,n_Ix
do ic = 0,n_Iy
d_poly(ib+ic) = d_poly(ib+ic) + Iy_pol(ic) * Ix_pol(ib)
enddo
enddo
do n_pt_tmp = n_Ix+n_Iy, 0, -1
if (d_poly(n_pt_tmp) /= 0.d0) exit
enddo
endif
if (n_pt_tmp == -1) then
return
endif
@ -600,8 +612,21 @@ double precision function general_primitive_integral(dim, &
d1(i)=0.d0
enddo
!DIR$ FORCEINLINE
call multiply_poly(d_poly ,n_pt_tmp ,Iz_pol,n_Iz,d1,n_pt_out)
! call multiply_poly(d_poly ,n_pt_tmp ,Iz_pol,n_Iz,d1,n_pt_out)
if (ior(n_pt_tmp,n_Iz) >= 0) then
! Bottleneck here
do ib=0,n_pt_tmp
do ic = 0,n_Iz
d1(ib+ic) = d1(ib+ic) + Iz_pol(ic) * d_poly(ib)
enddo
enddo
do n_pt_out = n_pt_tmp+n_Iz, 0, -1
if (d1(n_pt_out) /= 0.d0) exit
enddo
endif
double precision :: rint_sum
accu = accu + rint_sum(n_pt_out,const,d1)
@ -948,8 +973,9 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
X(ix) *= dble(a-1)
enddo
!DIR$ FORCEINLINE
call multiply_poly(X,nx,B_10,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(X,nx,B_10,2,d,nd)
call multiply_poly_c2(X,nx,B_10,d,nd)
nx = nd
!DIR$ LOOP COUNT(8)
@ -970,8 +996,9 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
X(ix) *= c
enddo
endif
!DIR$ FORCEINLINE
call multiply_poly(X,nx,B_00,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(X,nx,B_00,2,d,nd)
call multiply_poly_c2(X,nx,B_00,d,nd)
endif
ny=0
@ -988,9 +1015,9 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
call I_x1_pol_mult_recurs(a-1,c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in)
endif
!DIR$ FORCEINLINE
call multiply_poly(Y,ny,C_00,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(Y,ny,C_00,2,d,nd)
call multiply_poly_c2(Y,ny,C_00,d,nd)
end
recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
@ -1028,8 +1055,9 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
enddo
endif
!DIR$ FORCEINLINE
call multiply_poly(X,nx,B_00,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(X,nx,B_00,2,d,nd)
call multiply_poly_c2(X,nx,B_00,d,nd)
ny=0
@ -1039,8 +1067,9 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
enddo
call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in)
!DIR$ FORCEINLINE
call multiply_poly(Y,ny,C_00,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(Y,ny,C_00,2,d,nd)
call multiply_poly_c2(Y,ny,C_00,d,nd)
end
@ -1067,8 +1096,9 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
nx = 0
call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in)
!DIR$ FORCEINLINE
call multiply_poly(X,nx,B_10,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(X,nx,B_10,2,d,nd)
call multiply_poly_c2(X,nx,B_10,d,nd)
nx = nd
!DIR$ LOOP COUNT(8)
@ -1086,8 +1116,9 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
enddo
endif
!DIR$ FORCEINLINE
call multiply_poly(X,nx,B_00,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(X,nx,B_00,2,d,nd)
call multiply_poly_c2(X,nx,B_00,d,nd)
ny=0
!DIR$ LOOP COUNT(8)
@ -1097,9 +1128,9 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
!DIR$ FORCEINLINE
call I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in)
!DIR$ FORCEINLINE
call multiply_poly(Y,ny,C_00,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(Y,ny,C_00,2,d,nd)
call multiply_poly_c2(Y,ny,C_00,d,nd)
end
recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
@ -1146,8 +1177,10 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
Y(1) = D_00(1)
Y(2) = D_00(2)
!DIR$ FORCEINLINE
call multiply_poly(Y,ny,D_00,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(Y,ny,D_00,2,d,nd)
call multiply_poly_c2(Y,ny,D_00,d,nd)
return
case default
@ -1164,8 +1197,9 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
X(ix) *= dble(c-1)
enddo
!DIR$ FORCEINLINE
call multiply_poly(X,nx,B_01,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(X,nx,B_01,2,d,nd)
call multiply_poly_c2(X,nx,B_01,d,nd)
ny = 0
!DIR$ LOOP COUNT(6)
@ -1174,8 +1208,9 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
enddo
call I_x2_pol_mult(c-1,B_10,B_01,B_00,C_00,D_00,Y,ny,dim)
!DIR$ FORCEINLINE
call multiply_poly(Y,ny,D_00,2,d,nd)
! !DIR$ FORCEINLINE
! call multiply_poly(Y,ny,D_00,2,d,nd)
call multiply_poly_c2(Y,ny,D_00,d,nd)
end select
end
@ -1233,3 +1268,34 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
enddo
end
subroutine multiply_poly_local(b,nb,c,nc,d,nd)
implicit none
BEGIN_DOC
! Multiply two polynomials
! D(t) += B(t)*C(t)
END_DOC
integer, intent(in) :: nb, nc
integer, intent(out) :: nd
double precision, intent(in) :: b(0:nb), c(0:nc)
double precision, intent(inout) :: d(0:nb+nc)
integer :: ndtmp
integer :: ib, ic, id, k
if(ior(nc,nb) < 0) return !False if nc>=0 and nb>=0
do ib=0,nb
do ic = 0,nc
d(ib+ic) = d(ib+ic) + c(ic) * b(ib)
enddo
enddo
do nd = nb+nc,0,-1
if (d(nd) /= 0.d0) exit
enddo
end

39
src/becke_numerical_grid/grid_becke_vector.irp.f
View File

@ -1,10 +1,13 @@
BEGIN_PROVIDER [integer, n_points_final_grid]
implicit none
BEGIN_DOC
! Number of points which are non zero
END_DOC
integer :: i,j,k,l
implicit none
integer :: i, j, k, l
n_points_final_grid = 0
do j = 1, nucl_num
do i = 1, n_points_radial_grid -1
@ -16,9 +19,11 @@ BEGIN_PROVIDER [integer, n_points_final_grid]
enddo
enddo
enddo
print*,'n_points_final_grid = ',n_points_final_grid
print*,'n max point = ',n_points_integration_angular*(n_points_radial_grid*nucl_num - 1)
print*,' n_points_final_grid = ', n_points_final_grid
print*,' n max point = ', n_points_integration_angular*(n_points_radial_grid*nucl_num - 1)
call ezfio_set_becke_numerical_grid_n_points_final_grid(n_points_final_grid)
END_PROVIDER
! ---
@ -41,6 +46,10 @@ END_PROVIDER
implicit none
integer :: i, j, k, l, i_count
double precision :: r(3)
double precision :: wall0, wall1
call wall_time(wall0)
print *, ' Providing final_grid_points ...'
i_count = 0
do j = 1, nucl_num
@ -62,20 +71,34 @@ END_PROVIDER
enddo
enddo
FREE grid_points_per_atom
FREE final_weight_at_r
call wall_time(wall1)
print *, ' wall time for final_grid_points,', wall1 - wall0
call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, final_grid_points_transp, (n_points_final_grid,3)]
implicit none
BEGIN_DOC
! Transposed final_grid_points
! Transposed final_grid_points
END_DOC
implicit none
integer :: i,j
do j=1,3
do i=1,n_points_final_grid
do j = 1, 3
do i = 1, n_points_final_grid
final_grid_points_transp(i,j) = final_grid_points(j,i)
enddo
enddo
END_PROVIDER
! ---

433
src/bi_ort_ints/bi_ort_ints.irp.f
View File

@ -1,13 +1,37 @@
! ---
program bi_ort_ints
implicit none
BEGIN_DOC
! TODO : Put the documentation of the program here
! TODO : Put the documentation of the program here
END_DOC
implicit none
my_grid_becke = .True.
my_n_pt_r_grid = 10
my_n_pt_a_grid = 14
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call test_3e
!my_n_pt_r_grid = 10
!my_n_pt_a_grid = 14
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
! call test_3e
! call test_5idx
! call test_5idx2
call test_4idx()
call test_4idx_n4()
!call test_4idx2()
!call test_5idx2
!call test_5idx
end
subroutine test_5idx2
PROVIDE three_e_5_idx_cycle_2_bi_ort
end
subroutine test_4idx2()
!PROVIDE three_e_4_idx_direct_bi_ort
PROVIDE three_e_4_idx_exch23_bi_ort
end
subroutine test_3e
@ -16,11 +40,12 @@ subroutine test_3e
double precision :: accu, contrib,new,ref
i = 1
k = 1
n = 0
accu = 0.d0
do i = 1, mo_num
do k = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
do l = 1, mo_num
do m = 1, mo_num
do n = 1, mo_num
call give_integrals_3_body_bi_ort(n, l, k, m, j, i, new)
@ -31,6 +56,7 @@ subroutine test_3e
print*,'pb !!'
print*,i,k,j,l,m,n
print*,ref,new,contrib
stop
endif
enddo
enddo
@ -42,3 +68,394 @@ subroutine test_3e
end
subroutine test_5idx
implicit none
integer :: i,k,j,l,m,n,ipoint
double precision :: accu, contrib,new,ref
double precision, external :: three_e_5_idx_exch12_bi_ort
i = 1
k = 1
n = 0
accu = 0.d0
PROVIDE three_e_5_idx_direct_bi_ort_old
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
do m = 1, mo_num
! if (dabs(three_e_5_idx_direct_bi_ort(m,l,j,k,i) - three_e_5_idx_exch12_bi_ort(m,l,i,k,j)) > 1.d-10) then
! stop
! endif
new = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. 1.d-10)then
print*,'direct'
print*,i,k,j,l,m
print*,ref,new,contrib
stop
endif
!
! new = three_e_5_idx_exch12_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'exch12'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
!
! new = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'cycle1'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
! new = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'cycle2'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
! new = three_e_5_idx_exch23_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'exch23'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
! new = three_e_5_idx_exch13_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'exch13'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
! new = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'cycle1'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
! new = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'cycle2'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
! new = three_e_5_idx_exch23_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'exch23'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
! new = three_e_5_idx_exch13_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'exch13'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
enddo
enddo
enddo
enddo
enddo
print*,'accu = ',accu/dble(mo_num)**5
end
! ---
subroutine test_4idx_n4()
implicit none
integer :: i, j, k, l
double precision :: accu, contrib, new, ref, thr
thr = 1d-10
PROVIDE three_e_4_idx_direct_bi_ort_old
PROVIDE three_e_4_idx_direct_bi_ort_n4
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = three_e_4_idx_direct_bi_ort_n4 (l,k,j,i)
ref = three_e_4_idx_direct_bi_ort_old(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem in three_e_4_idx_direct_bi_ort_n4'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on three_e_4_idx_direct_bi_ort_n4 = ', accu / dble(mo_num)**4
! ---
PROVIDE three_e_4_idx_exch13_bi_ort_old
PROVIDE three_e_4_idx_exch13_bi_ort_n4
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = three_e_4_idx_exch13_bi_ort_n4 (l,k,j,i)
ref = three_e_4_idx_exch13_bi_ort_old(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem in three_e_4_idx_exch13_bi_ort_n4'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on three_e_4_idx_exch13_bi_ort_n4 = ', accu / dble(mo_num)**4
! ---
PROVIDE three_e_4_idx_cycle_1_bi_ort_old
PROVIDE three_e_4_idx_cycle_1_bi_ort_n4
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = three_e_4_idx_cycle_1_bi_ort_n4 (l,k,j,i)
ref = three_e_4_idx_cycle_1_bi_ort_old(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem in three_e_4_idx_cycle_1_bi_ort_n4'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on three_e_4_idx_cycle_1_bi_ort_n4 = ', accu / dble(mo_num)**4
! ---
PROVIDE three_e_4_idx_exch23_bi_ort_old
PROVIDE three_e_4_idx_exch23_bi_ort_n4
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = three_e_4_idx_exch23_bi_ort_n4 (l,k,j,i)
ref = three_e_4_idx_exch23_bi_ort_old(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem in three_e_4_idx_exch23_bi_ort_n4'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on three_e_4_idx_exch23_bi_ort_n4 = ', accu / dble(mo_num)**4
! ---
return
end
! ---
subroutine test_4idx()
implicit none
integer :: i, j, k, l
double precision :: accu, contrib, new, ref, thr
thr = 1d-10
PROVIDE three_e_4_idx_direct_bi_ort_old
PROVIDE three_e_4_idx_direct_bi_ort
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = three_e_4_idx_direct_bi_ort (l,k,j,i)
ref = three_e_4_idx_direct_bi_ort_old(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem in three_e_4_idx_direct_bi_ort'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on three_e_4_idx_direct_bi_ort = ', accu / dble(mo_num)**4
! ---
PROVIDE three_e_4_idx_exch13_bi_ort_old
PROVIDE three_e_4_idx_exch13_bi_ort
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = three_e_4_idx_exch13_bi_ort (l,k,j,i)
ref = three_e_4_idx_exch13_bi_ort_old(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem in three_e_4_idx_exch13_bi_ort'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on three_e_4_idx_exch13_bi_ort = ', accu / dble(mo_num)**4
! ---
PROVIDE three_e_4_idx_cycle_1_bi_ort_old
PROVIDE three_e_4_idx_cycle_1_bi_ort
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = three_e_4_idx_cycle_1_bi_ort (l,k,j,i)
ref = three_e_4_idx_cycle_1_bi_ort_old(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem in three_e_4_idx_cycle_1_bi_ort'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on three_e_4_idx_cycle_1_bi_ort = ', accu / dble(mo_num)**4
! ---
PROVIDE three_e_4_idx_exch23_bi_ort_old
PROVIDE three_e_4_idx_exch23_bi_ort
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = three_e_4_idx_exch23_bi_ort (l,k,j,i)
ref = three_e_4_idx_exch23_bi_ort_old(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem in three_e_4_idx_exch23_bi_ort'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on three_e_4_idx_exch23_bi_ort = ', accu / dble(mo_num)**4
! ---
return
end

22
src/bi_ort_ints/semi_num_ints_mo.irp.f
View File

@ -54,7 +54,7 @@ BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_poi
enddo
enddo
! FREE mo_v_ki_bi_ortho_erf_rk_cst_mu
!FREE mo_v_ki_bi_ortho_erf_rk_cst_mu
END_PROVIDER
@ -124,6 +124,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
enddo
enddo
FREE int2_grad1_u12_ao_test
else
PROVIDE int2_grad1_u12_ao
@ -138,10 +140,13 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
enddo
enddo
FREE int2_grad1_u12_ao
endif
call wall_time(wall1)
print *, ' wall time for int2_grad1_u12_ao_transp ', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -150,7 +155,7 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num, 3, n_points_final_grid)]
implicit none
integer :: ipoint
integer :: ipoint
double precision :: wall0, wall1
PROVIDE mo_l_coef mo_r_coef
@ -177,6 +182,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num,
!call wall_time(wall1)
!print *, ' Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0
!call print_memory_usage()
END_PROVIDER
@ -185,7 +191,11 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid, 3, mo_num, mo_num)]
implicit none
integer :: i, j, ipoint
integer :: i, j, ipoint
double precision :: wall0, wall1
!call wall_time(wall0)
!print *, ' Providing int2_grad1_u12_bimo_t ...'
PROVIDE mo_l_coef mo_r_coef
PROVIDE int2_grad1_u12_bimo_transp
@ -200,6 +210,12 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid,
enddo
enddo
FREE int2_grad1_u12_bimo_transp
!call wall_time(wall1)
!print *, ' wall time for int2_grad1_u12_bimo_t,', wall1 - wall0
!call print_memory_usage()
END_PROVIDER
! ---

21
src/bi_ort_ints/three_body_ijm.irp.f
View File

@ -23,11 +23,11 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_direct_bi_ort, (mo_num, mo_num,
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,m,integral) &
!$OMP SHARED (mo_num,three_e_3_idx_direct_bi_ort)
!$OMP DO SCHEDULE (dynamic)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,m,integral) &
!$OMP SHARED (mo_num,three_e_3_idx_direct_bi_ort)
!$OMP DO SCHEDULE (dynamic)
do i = 1, mo_num
do j = 1, mo_num
do m = j, mo_num
@ -36,8 +36,8 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_direct_bi_ort, (mo_num, mo_num,
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP END DO
!$OMP END PARALLEL
do i = 1, mo_num
do j = 1, mo_num
@ -49,6 +49,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_direct_bi_ort, (mo_num, mo_num,
call wall_time(wall1)
print *, ' wall time for three_e_3_idx_direct_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -102,6 +103,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_1_bi_ort, (mo_num, mo_num
call wall_time(wall1)
print *, ' wall time for three_e_3_idx_cycle_1_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -155,6 +157,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_2_bi_ort, (mo_num, mo_num
call wall_time(wall1)
print *, ' wall time for three_e_3_idx_cycle_2_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -208,6 +211,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch23_bi_ort, (mo_num, mo_num,
call wall_time(wall1)
print *, ' wall time for three_e_3_idx_exch23_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -261,6 +265,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch13_bi_ort, (mo_num, mo_num,
call wall_time(wall1)
print *, ' wall time for three_e_3_idx_exch13_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -306,6 +311,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort, (mo_num, mo_num,
call wall_time(wall1)
print *, ' wall time for three_e_3_idx_exch12_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -359,6 +365,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort_new, (mo_num, mo_
call wall_time(wall1)
print *, ' wall time for three_e_3_idx_exch12_bi_ort_new', wall1 - wall0
call print_memory_usage()
END_PROVIDER

448
src/bi_ort_ints/three_body_ijmk.irp.f
View File

@ -1,282 +1,230 @@
! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_direct_bi_ort(m,j,k,i) = <mjk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_direct_bi_ort (m,j,k,i) = < m j k | -L | m j i > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_exch13_bi_ort (m,j,k,i) = < m j k | -L | i j m > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_exch23_bi_ort (m,j,k,i) = < m j k | -L | j m i > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_cycle_1_bi_ort(m,j,k,i) = < m j k | -L | j i m > ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m
double precision :: integral, wall1, wall0
three_e_4_idx_direct_bi_ort = 0.d0
print *, ' Providing the three_e_4_idx_direct_bi_ort ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_direct_bi_ort)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, j, k, m, j, i, integral)
three_e_4_idx_direct_bi_ort(m,j,k,i) = -1.d0 * integral
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_4_idx_direct_bi_ort', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_cycle_1_bi_ort(m,j,k,i) = <mjk|-L|jim> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
! three_e_4_idx_direct_bi_ort (m,j,k,i) : Lk Ri Imm Ijj + Lj Rj Imm Iki + Lm Rm Ijj Iki
! three_e_4_idx_exch13_bi_ort (m,j,k,i) : Lk Rm Imi Ijj + Lj Rj Imi Ikm + Lm Ri Ijj Ikm
! three_e_4_idx_exch23_bi_ort (m,j,k,i) : Lk Ri Imj Ijm + Lj Rm Imj Iki + Lm Rj Ijm Iki
! three_e_4_idx_cycle_1_bi_ort(m,j,k,i) : Lk Rm Imj Iji + Lj Ri Imj Ikm + Lm Rj Iji Ikm
!
END_DOC
implicit none
integer :: i, j, k, m
double precision :: integral, wall1, wall0
integer :: ipoint, i, j, k, m, n
double precision :: wall1, wall0
double precision :: tmp_loc_1, tmp_loc_2
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
double precision, allocatable :: tmp_2d(:,:)
double precision, allocatable :: tmp_aux_1(:,:,:), tmp_aux_2(:,:)
three_e_4_idx_cycle_1_bi_ort = 0.d0
print *, ' Providing the three_e_4_idx_cycle_1_bi_ort ...'
print *, ' Providing the three_e_4_idx_bi_ort ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_cycle_1_bi_ort)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, j, k, j, i, m, integral)
three_e_4_idx_cycle_1_bi_ort(m,j,k,i) = -1.d0 * integral
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_4_idx_cycle_1_bi_ort', wall1 - wall0
! to reduce the number of operations
allocate(tmp_aux_1(n_points_final_grid,4,mo_num))
allocate(tmp_aux_2(n_points_final_grid,mo_num))
END_PROVIDER
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (n, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp_aux_1, tmp_aux_2)
!$OMP DO
do n = 1, mo_num
do ipoint = 1, n_points_final_grid
! --
tmp_aux_1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,n) * final_weight_at_r_vector(ipoint)
tmp_aux_1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,n) * final_weight_at_r_vector(ipoint)
tmp_aux_1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,n) * final_weight_at_r_vector(ipoint)
tmp_aux_1(ipoint,4,n) = mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,n) * final_weight_at_r_vector(ipoint)
BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_cycle_2_bi_ort(m,j,k,i) = <mjk|-L|imj> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m
double precision :: integral, wall1, wall0
three_e_4_idx_cycle_2_bi_ort = 0.d0
print *, ' Providing the three_e_4_idx_cycle_2_bi_ort ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_cycle_2_bi_ort)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, j, k, i, m, j, integral)
three_e_4_idx_cycle_2_bi_ort(m,j,k,i) = -1.d0 * integral
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_4_idx_cycle_2_bi_ort', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_exch23_bi_ort(m,j,k,i) = <mjk|-L|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m
double precision :: integral, wall1, wall0
three_e_4_idx_exch23_bi_ort = 0.d0
print *, ' Providing the three_e_4_idx_exch23_bi_ort ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_exch23_bi_ort)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, j, k, j, m, i, integral)
three_e_4_idx_exch23_bi_ort(m,j,k,i) = -1.d0 * integral
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_4_idx_exch23_bi_ort', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_exch13_bi_ort(m,j,k,i) = <mjk|-L|ijm> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
END_DOC
implicit none
integer :: i, j, k, m
double precision :: integral, wall1, wall0
three_e_4_idx_exch13_bi_ort = 0.d0
print *, ' Providing the three_e_4_idx_exch13_bi_ort ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_exch13_bi_ort)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, j, k, i, j, m, integral)
three_e_4_idx_exch13_bi_ort(m,j,k,i) = -1.d0 * integral
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_4_idx_exch13_bi_ort', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_exch12_bi_ort(m,j,k,i) = <mjk|-L|mij> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m
double precision :: integral, wall1, wall0
three_e_4_idx_exch12_bi_ort = 0.d0
print *, ' Providing the three_e_4_idx_exch12_bi_ort ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_exch12_bi_ort)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, j, k, m, i, j, integral)
three_e_4_idx_exch12_bi_ort(m,j,k,i) = -1.d0 * integral
enddo
enddo
tmp_aux_2(ipoint,n) = mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,n)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
allocate(tmp_2d(mo_num,mo_num))
allocate(tmp1(n_points_final_grid,4,mo_num))
allocate(tmp2(n_points_final_grid,4,mo_num))
! loops approach to break the O(N^4) scaling in memory
do k = 1, mo_num
do i = 1, mo_num
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (n, ipoint, tmp_loc_1, tmp_loc_2) &
!$OMP SHARED (mo_num, n_points_final_grid, i, k, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp_aux_2, tmp1)
!$OMP DO
do n = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp_loc_1 = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i)
tmp_loc_2 = tmp_aux_2(ipoint,n)
tmp1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,n) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,1,k,i) * tmp_loc_2
tmp1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,n) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,2,k,i) * tmp_loc_2
tmp1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,n) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,3,k,i) * tmp_loc_2
tmp1(ipoint,4,n) = int2_grad1_u12_bimo_t(ipoint,1,n,n) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,n,n) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,n,n) * int2_grad1_u12_bimo_t(ipoint,3,k,i)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
, tmp_aux_1(1,1,1), 4*n_points_final_grid, tmp1(1,1,1), 4*n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
!$OMP PARALLEL DO PRIVATE(j,m)
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_direct_bi_ort(m,j,k,i) = -tmp_2d(m,j)
enddo
enddo
!$OMP END PARALLEL DO
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (n, ipoint, tmp_loc_1, tmp_loc_2) &
!$OMP SHARED (mo_num, n_points_final_grid, i, k, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp1, tmp2)
!$OMP DO
do n = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp_loc_1 = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,n)
tmp_loc_2 = mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,i)
tmp1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,1,k,n) * tmp_loc_2
tmp1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,2,k,n) * tmp_loc_2
tmp1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,3,k,n) * tmp_loc_2
tmp1(ipoint,4,n) = int2_grad1_u12_bimo_t(ipoint,1,n,i) * int2_grad1_u12_bimo_t(ipoint,1,k,n) &
+ int2_grad1_u12_bimo_t(ipoint,2,n,i) * int2_grad1_u12_bimo_t(ipoint,2,k,n) &
+ int2_grad1_u12_bimo_t(ipoint,3,n,i) * int2_grad1_u12_bimo_t(ipoint,3,k,n)
tmp2(ipoint,1,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,n)
tmp2(ipoint,2,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,n)
tmp2(ipoint,3,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,n)
tmp2(ipoint,4,n) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,n)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
, tmp1(1,1,1), 4*n_points_final_grid, tmp_aux_1(1,1,1), 4*n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
!$OMP PARALLEL DO PRIVATE(j,m)
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_exch13_bi_ort(m,j,k,i) = -tmp_2d(m,j)
enddo
enddo
!$OMP END PARALLEL DO
call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
, tmp1(1,1,1), 4*n_points_final_grid, tmp2(1,1,1), 4*n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
!$OMP PARALLEL DO PRIVATE(j,m)
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_cycle_1_bi_ort(m,i,k,j) = -tmp_2d(m,j)
enddo
enddo
!$OMP END PARALLEL DO
enddo ! i
do j = 1, mo_num
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (n, ipoint, tmp_loc_1, tmp_loc_2) &
!$OMP SHARED (mo_num, n_points_final_grid, j, k, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp1, tmp2)
!$OMP DO
do n = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp_loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,n)
tmp_loc_2 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,j)
tmp1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,j) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,1,j,n) * tmp_loc_2
tmp1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,j) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,2,j,n) * tmp_loc_2
tmp1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,j) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,3,j,n) * tmp_loc_2
tmp1(ipoint,4,n) = int2_grad1_u12_bimo_t(ipoint,1,n,j) * int2_grad1_u12_bimo_t(ipoint,1,j,n) &
+ int2_grad1_u12_bimo_t(ipoint,2,n,j) * int2_grad1_u12_bimo_t(ipoint,2,j,n) &
+ int2_grad1_u12_bimo_t(ipoint,3,n,j) * int2_grad1_u12_bimo_t(ipoint,3,j,n)
tmp2(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,k,n)
tmp2(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,k,n)
tmp2(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,k,n)
tmp2(ipoint,4,n) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,n)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
, tmp1(1,1,1), 4*n_points_final_grid, tmp2(1,1,1), 4*n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
!$OMP PARALLEL DO PRIVATE(i,m)
do i = 1, mo_num
do m = 1, mo_num
three_e_4_idx_exch23_bi_ort(m,j,k,i) = -tmp_2d(m,i)
enddo
enddo
!$OMP END PARALLEL DO
enddo ! j
enddo !k
deallocate(tmp_2d)
deallocate(tmp1)
deallocate(tmp2)
deallocate(tmp_aux_1)
deallocate(tmp_aux_2)
call wall_time(wall1)
print *, ' wall time for three_e_4_idx_exch12_bi_ort', wall1 - wall0
print *, ' wall time for three_e_4_idx_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER

486
src/bi_ort_ints/three_body_ijmk_n4.irp.f Normal file
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! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort_n4, (mo_num, mo_num, mo_num, mo_num)]
!&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort_n4, (mo_num, mo_num, mo_num, mo_num)]
!&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort_n4, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_direct_bi_ort_n4 (m,j,k,i) = < m j k | -L | m j i > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_exch13_bi_ort_n4 (m,j,k,i) = < m j k | -L | i j m > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_exch12_bi_ort_n4 (m,j,k,i) = < m j k | -L | m i j > ::: notice that i is the RIGHT MO and k is the LEFT MO
! = three_e_4_idx_exch13_bi_ort_n4 (j,m,k,i)
! three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) = < m j k | -L | j i m > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_cycle_2_bi_ort_n4(m,j,k,i) = < m j k | -L | i m j > ::: notice that i is the RIGHT MO and k is the LEFT MO
! = three_e_4_idx_cycle_1_bi_ort_n4(j,m,k,i)
!
! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort_n4 can be directly used to compute Slater rules with a + sign
!
! three_e_4_idx_direct_bi_ort_n4 (m,j,k,i) : Lk Ri Imm Ijj + Lj Rj Imm Iki + Lm Rm Ijj Iki
! three_e_4_idx_exch13_bi_ort_n4 (m,j,k,i) : Lk Rm Imi Ijj + Lj Rj Imi Ikm + Lm Ri Ijj Ikm
! three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) : Lk Rm Imj Iji + Lj Ri Imj Ikm + Lm Rj Iji Ikm
!
END_DOC
implicit none
integer :: ipoint, i, j, k, l, m
double precision :: wall1, wall0
double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:,:,:), tmp3(:,:,:,:)
double precision, allocatable :: tmp_4d(:,:,:,:)
double precision, allocatable :: tmp4(:,:,:)
double precision, allocatable :: tmp5(:,:)
double precision, allocatable :: tmp_3d(:,:,:)
print *, ' Providing the O(N^4) three_e_4_idx_bi_ort ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
allocate(tmp_4d(mo_num,mo_num,mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num,mo_num))
allocate(tmp2(n_points_final_grid,3,mo_num,mo_num))
allocate(tmp3(n_points_final_grid,3,mo_num,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, l, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp1, tmp2, tmp3)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do l = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint)
tmp1(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint)
tmp1(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint)
tmp2(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_r_in_r_array_transp(ipoint,i)
tmp2(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_r_in_r_array_transp(ipoint,i)
tmp2(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_r_in_r_array_transp(ipoint,i)
tmp3(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,i) * mos_r_in_r_array_transp(ipoint,l)
tmp3(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,i) * mos_r_in_r_array_transp(ipoint,l)
tmp3(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,i) * mos_r_in_r_array_transp(ipoint,l)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1(1,1,1,1), 3*n_points_final_grid, tmp2(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_direct_bi_ort_n4(m,j,k,i) = -tmp_4d(m,k,j,i)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp3(1,1,1,1), 3*n_points_final_grid, tmp1(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) = -tmp_4d(m,i,j,k)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, l, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp1)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do l = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint)
tmp1(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint)
tmp1(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1(1,1,1,1), 3*n_points_final_grid, tmp2(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
deallocate(tmp2)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) = three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) - tmp_4d(m,k,j,i)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1(1,1,1,1), 3*n_points_final_grid, tmp3(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
deallocate(tmp3)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) = -tmp_4d(m,k,j,i)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, l, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp1)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do l = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmp1(ipoint,2,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmp1(ipoint,3,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1(1,1,1,1), 3*n_points_final_grid, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
deallocate(tmp1)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_direct_bi_ort_n4(m,j,k,i) = three_e_4_idx_direct_bi_ort_n4(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,k,i)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
deallocate(tmp_4d)
allocate(tmp_3d(mo_num,mo_num,mo_num))
allocate(tmp5(n_points_final_grid,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP final_weight_at_r_vector, &
!$OMP tmp5)
!$OMP DO
do i = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp5(ipoint,i) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
allocate(tmp4(n_points_final_grid,mo_num,mo_num))
do m = 1, mo_num
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, m, &
!$OMP int2_grad1_u12_bimo_t, &
!$OMP tmp4)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp4(ipoint,k,i) = int2_grad1_u12_bimo_t(ipoint,1,k,m) * int2_grad1_u12_bimo_t(ipoint,1,m,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,k,m) * int2_grad1_u12_bimo_t(ipoint,2,m,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,k,m) * int2_grad1_u12_bimo_t(ipoint,3,m,i)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num, mo_num*mo_num, n_points_final_grid, 1.d0 &
, tmp5(1,1), n_points_final_grid, tmp4(1,1,1), n_points_final_grid &
, 0.d0, tmp_3d(1,1,1), mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) = three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) - tmp_3d(j,k,i)
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, k, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, m, &
!$OMP mos_l_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp4)
!$OMP DO COLLAPSE(2)
do k = 1, mo_num
do j = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp4(ipoint,j,k) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j) &
* ( int2_grad1_u12_bimo_t(ipoint,1,m,j) * int2_grad1_u12_bimo_t(ipoint,1,k,m) &
+ int2_grad1_u12_bimo_t(ipoint,2,m,j) * int2_grad1_u12_bimo_t(ipoint,2,k,m) &
+ int2_grad1_u12_bimo_t(ipoint,3,m,j) * int2_grad1_u12_bimo_t(ipoint,3,k,m) )
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, 1.d0 &
, tmp4(1,1,1), n_points_final_grid, mos_r_in_r_array_transp(1,1), n_points_final_grid &
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) - tmp_3d(j,k,i)
enddo
enddo
enddo
!$OMP END PARALLEL DO
enddo
deallocate(tmp5)
deallocate(tmp_3d)
do i = 1, mo_num
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (m, j, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, i, &
!$OMP mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp4)
!$OMP DO COLLAPSE(2)
do j = 1, mo_num
do m = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp4(ipoint,m,j) = final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,m) &
* ( int2_grad1_u12_bimo_t(ipoint,1,m,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,m,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,m,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, -1.d0 &
, tmp4(1,1,1), n_points_final_grid, mos_l_in_r_array_transp(1,1), n_points_final_grid &
, 1.d0, three_e_4_idx_cycle_1_bi_ort_n4(1,1,1,i), mo_num*mo_num)
enddo
deallocate(tmp4)
! !$OMP PARALLEL DO PRIVATE(i,j,k,m)
! do i = 1, mo_num
! do k = 1, mo_num
! do j = 1, mo_num
! do m = 1, mo_num
! three_e_4_idx_exch12_bi_ort_n4 (m,j,k,i) = three_e_4_idx_exch13_bi_ort_n4 (j,m,k,i)
! three_e_4_idx_cycle_2_bi_ort_n4(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort_n4(j,m,k,i)
! enddo
! enddo
! enddo
! enddo
! !$OMP END PARALLEL DO
call wall_time(wall1)
print *, ' wall time for O(N^4) three_e_4_idx_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_exch23_bi_ort_n4 (m,j,k,i) = < m j k | -L | j m i > ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort_n4 can be directly used to compute Slater rules with a + sign
!
! three_e_4_idx_exch23_bi_ort_n4 (m,j,k,i) : Lk Ri Imj Ijm + Lj Rm Imj Iki + Lm Rj Ijm Iki
!
END_DOC
implicit none
integer :: i, j, k, l, m, ipoint
double precision :: wall1, wall0
double precision, allocatable :: tmp1(:,:,:,:), tmp_4d(:,:,:,:)
double precision, allocatable :: tmp5(:,:,:), tmp6(:,:,:)
print *, ' Providing the O(N^4) three_e_4_idx_exch23_bi_ort_n4 ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
allocate(tmp5(n_points_final_grid,mo_num,mo_num))
allocate(tmp6(n_points_final_grid,mo_num,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, l, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp5, tmp6)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do l = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp5(ipoint,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,i) * int2_grad1_u12_bimo_t(ipoint,1,i,l) &
+ int2_grad1_u12_bimo_t(ipoint,2,l,i) * int2_grad1_u12_bimo_t(ipoint,2,i,l) &
+ int2_grad1_u12_bimo_t(ipoint,3,l,i) * int2_grad1_u12_bimo_t(ipoint,3,i,l)
tmp6(ipoint,l,i) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, n_points_final_grid, -1.d0 &
, tmp5(1,1,1), n_points_final_grid, tmp6(1,1,1), n_points_final_grid &
, 0.d0, three_e_4_idx_exch23_bi_ort_n4(1,1,1,1), mo_num*mo_num)
deallocate(tmp5)
deallocate(tmp6)
allocate(tmp_4d(mo_num,mo_num,mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, l, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp1)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do l = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l)
tmp1(ipoint,2,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l)
tmp1(ipoint,3,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1(1,1,1,1), 3*n_points_final_grid, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
deallocate(tmp1)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_exch23_bi_ort_n4(m,j,k,i) = three_e_4_idx_exch23_bi_ort_n4(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,k,i)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
deallocate(tmp_4d)
call wall_time(wall1)
print *, ' wall time for O(N^4) three_e_4_idx_exch23_bi_ort_n4', wall1 - wall0
call print_memory_usage()
END_PROVIDER
! ---

290
src/bi_ort_ints/three_body_ijmk_old.irp.f Normal file
View File

@ -0,0 +1,290 @@
! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_direct_bi_ort_old(m,j,k,i) = <mjk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m
double precision :: integral, wall1, wall0
three_e_4_idx_direct_bi_ort_old = 0.d0
print *, ' Providing the three_e_4_idx_direct_bi_ort_old ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_direct_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, j, k, m, j, i, integral)
three_e_4_idx_direct_bi_ort_old(m,j,k,i) = -1.d0 * integral
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_4_idx_direct_bi_ort_old', wall1 - wall0
call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_cycle_1_bi_ort_old(m,j,k,i) = <mjk|-L|jim> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m
double precision :: integral, wall1, wall0
three_e_4_idx_cycle_1_bi_ort_old = 0.d0
print *, ' Providing the three_e_4_idx_cycle_1_bi_ort_old ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_cycle_1_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, j, k, j, i, m, integral)
three_e_4_idx_cycle_1_bi_ort_old(m,j,k,i) = -1.d0 * integral
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_4_idx_cycle_1_bi_ort_old', wall1 - wall0
call print_memory_usage()
END_PROVIDER
! --
BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_cycle_2_bi_ort_old(m,j,k,i) = <mjk|-L|imj> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m
double precision :: integral, wall1, wall0
three_e_4_idx_cycle_2_bi_ort_old = 0.d0
print *, ' Providing the three_e_4_idx_cycle_2_bi_ort_old ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_cycle_2_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, j, k, i, m, j, integral)
three_e_4_idx_cycle_2_bi_ort_old(m,j,k,i) = -1.d0 * integral
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_4_idx_cycle_2_bi_ort_old', wall1 - wall0
call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_exch23_bi_ort_old(m,j,k,i) = <mjk|-L|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m
double precision :: integral, wall1, wall0
three_e_4_idx_exch23_bi_ort_old = 0.d0
print *, ' Providing the three_e_4_idx_exch23_bi_ort_old ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_exch23_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, j, k, j, m, i, integral)
three_e_4_idx_exch23_bi_ort_old(m,j,k,i) = -1.d0 * integral
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_4_idx_exch23_bi_ort_old', wall1 - wall0
call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_exch13_bi_ort_old(m,j,k,i) = <mjk|-L|ijm> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
END_DOC
implicit none
integer :: i, j, k, m
double precision :: integral, wall1, wall0
three_e_4_idx_exch13_bi_ort_old = 0.d0
print *, ' Providing the three_e_4_idx_exch13_bi_ort_old ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_exch13_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, j, k, i, j, m, integral)
three_e_4_idx_exch13_bi_ort_old(m,j,k,i) = -1.d0 * integral
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_4_idx_exch13_bi_ort_old', wall1 - wall0
call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_exch12_bi_ort_old(m,j,k,i) = <mjk|-L|mij> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m
double precision :: integral, wall1, wall0
three_e_4_idx_exch12_bi_ort_old = 0.d0
print *, ' Providing the three_e_4_idx_exch12_bi_ort_old ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_4_idx_exch12_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, j, k, m, i, j, integral)
three_e_4_idx_exch12_bi_ort_old(m,j,k,i) = -1.d0 * integral
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_4_idx_exch12_bi_ort_old', wall1 - wall0
call print_memory_usage()
END_PROVIDER
! ---

413
src/bi_ort_ints/three_body_ijmkl.irp.f
View File

@ -1,296 +1,245 @@
! ---
double precision function three_e_5_idx_exch12_bi_ort(m,l,i,k,j) result(integral)
implicit none
integer, intent(in) :: m,l,j,k,i
integral = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
end
BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_5_idx_direct_bi_ort(m,l,j,k,i) = <mlk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_5_idx_direct_bi_ort(m,l,j,k,i) = <mlk|-L|mji> :: : notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m, l
double precision :: integral, wall1, wall0
three_e_5_idx_direct_bi_ort = 0.d0
print *, ' Providing the three_e_5_idx_direct_bi_ort ...'
call wall_time(wall0)
integer :: i, j, k, m, l
double precision :: wall1, wall0
integer :: ipoint
double precision, allocatable :: grad_mli(:,:), orb_mat(:,:,:)
double precision, allocatable :: lk_grad_mi(:,:,:,:), rk_grad_im(:,:,:)
double precision, allocatable :: lm_grad_ik(:,:,:,:), rm_grad_ik(:,:,:)
double precision, allocatable :: tmp_mat(:,:,:)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
call print_memory_usage
print *, ' Providing the three_e_5_idx_bi_ort ...'
call wall_time(wall0)
three_e_5_idx_direct_bi_ort (:,:,:,:,:) = 0.d0
three_e_5_idx_cycle_1_bi_ort(:,:,:,:,:) = 0.d0
three_e_5_idx_cycle_2_bi_ort(:,:,:,:,:) = 0.d0
three_e_5_idx_exch23_bi_ort (:,:,:,:,:) = 0.d0
three_e_5_idx_exch13_bi_ort (:,:,:,:,:) = 0.d0
call print_memory_usage
allocate(tmp_mat(mo_num,mo_num,mo_num))
allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
!$OMP PARALLEL DO PRIVATE (i,l,ipoint)
do i=1,mo_num
do l=1,mo_num
do ipoint=1, n_points_final_grid
orb_mat(ipoint,l,i) = final_weight_at_r_vector(ipoint) &
* mos_l_in_r_array_transp(ipoint,l) &
* mos_r_in_r_array_transp(ipoint,i)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_direct_bi_ort)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, l, k, m, j, i, integral)
three_e_5_idx_direct_bi_ort(m,l,j,k,i) = -1.d0 * integral
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP END PARALLEL DO
call wall_time(wall1)
print *, ' wall time for three_e_5_idx_direct_bi_ort', wall1 - wall0
tmp_mat = 0.d0
call print_memory_usage
END_PROVIDER
do m = 1, mo_num
! ---
allocate(grad_mli(n_points_final_grid,mo_num))
BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
do i=1,mo_num
!$OMP PARALLEL DO PRIVATE (l,ipoint)
do l=1,mo_num
do ipoint=1, n_points_final_grid
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = <mlk|-L|jim> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
grad_mli(ipoint,l) = &
int2_grad1_u12_bimo_t(ipoint,1,m,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) +&
int2_grad1_u12_bimo_t(ipoint,2,m,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) +&
int2_grad1_u12_bimo_t(ipoint,3,m,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
implicit none
integer :: i, j, k, m, l
double precision :: integral, wall1, wall0
three_e_5_idx_cycle_1_bi_ort = 0.d0
print *, ' Providing the three_e_5_idx_cycle_1_bi_ort ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_cycle_1_bi_ort)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, l, k, j, i, m, integral)
three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = -1.d0 * integral
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP END PARALLEL DO
call wall_time(wall1)
print *, ' wall time for three_e_5_idx_cycle_1_bi_ort', wall1 - wall0
call dgemm('T','N', mo_num*mo_num, mo_num, n_points_final_grid, 1.d0,&
orb_mat, n_points_final_grid, &
grad_mli, n_points_final_grid, 0.d0, &
tmp_mat, mo_num*mo_num)
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = <mlk|-L|imj> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m, l
double precision :: integral, wall1, wall0
three_e_5_idx_cycle_2_bi_ort = 0.d0
print *, ' Providing the three_e_5_idx_cycle_2_bi_ort ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_cycle_2_bi_ort)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
!$OMP PARALLEL PRIVATE(j,k,l)
!$OMP DO
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
call give_integrals_3_body_bi_ort(m, l, k, i, m, j, integral)
three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = -1.d0 * integral
three_e_5_idx_direct_bi_ort(m,l,j,k,i) = three_e_5_idx_direct_bi_ort(m,l,j,k,i) - tmp_mat(l,j,k)
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_5_idx_cycle_2_bi_ort', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_5_idx_exch23_bi_ort(m,l,j,k,i) = <mlk|-L|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m, l
double precision :: integral, wall1, wall0
three_e_5_idx_exch23_bi_ort = 0.d0
print *, ' Providing the three_e_5_idx_exch23_bi_ort ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_exch23_bi_ort)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
!$OMP END DO
!$OMP DO
do j = 1, mo_num
do l = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, l, k, j, m, i, integral)
three_e_5_idx_exch23_bi_ort(m,l,j,k,i) = -1.d0 * integral
do k = 1, mo_num
three_e_5_idx_direct_bi_ort(m,k,i,l,j) = three_e_5_idx_direct_bi_ort(m,k,i,l,j) - tmp_mat(l,j,k)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_5_idx_exch23_bi_ort', wall1 - wall0
deallocate(grad_mli)
END_PROVIDER
allocate(lm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
allocate(lk_grad_mi(n_points_final_grid,3,mo_num,mo_num))
! ---
!$OMP PARALLEL DO PRIVATE (i,l,ipoint)
do i=1,mo_num
do l=1,mo_num
do ipoint=1, n_points_final_grid
BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
lm_grad_ik(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * final_weight_at_r_vector(ipoint)
lm_grad_ik(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * final_weight_at_r_vector(ipoint)
lm_grad_ik(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * final_weight_at_r_vector(ipoint)
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_5_idx_exch13_bi_ort(m,l,j,k,i) = <mlk|-L|ijm> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
lk_grad_mi(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,m,i) * final_weight_at_r_vector(ipoint)
lk_grad_mi(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,m,i) * final_weight_at_r_vector(ipoint)
lk_grad_mi(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,m,i) * final_weight_at_r_vector(ipoint)
implicit none
integer :: i, j, k, m, l
double precision :: integral, wall1, wall0
three_e_5_idx_exch13_bi_ort = 0.d0
print *, ' Providing the three_e_5_idx_exch13_bi_ort ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_exch13_bi_ort)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, l, k, i, j, m, integral)
three_e_5_idx_exch13_bi_ort(m,l,j,k,i) = -1.d0 * integral
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP END PARALLEL DO
call wall_time(wall1)
print *, ' wall time for three_e_5_idx_exch13_bi_ort', wall1 - wall0
allocate(rm_grad_ik(n_points_final_grid,3,mo_num))
allocate(rk_grad_im(n_points_final_grid,3,mo_num))
END_PROVIDER
do i=1,mo_num
!$OMP PARALLEL DO PRIVATE (l,ipoint)
do l=1,mo_num
do ipoint=1, n_points_final_grid
! ---
rm_grad_ik(ipoint,1,l) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i)
rm_grad_ik(ipoint,2,l) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i)
rm_grad_ik(ipoint,3,l) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
rk_grad_im(ipoint,1,l) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,i,m)
rk_grad_im(ipoint,2,l) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,i,m)
rk_grad_im(ipoint,3,l) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,i,m)
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = <mlk|-L|mij> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
enddo
enddo
!$OMP END PARALLEL DO
implicit none
integer :: i, j, k, m, l
double precision :: integral, wall1, wall0
call dgemm('T','N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0,&
lm_grad_ik, 3*n_points_final_grid, &
rm_grad_ik, 3*n_points_final_grid, 0.d0, &
tmp_mat, mo_num*mo_num)
three_e_5_idx_exch12_bi_ort = 0.d0
print *, ' Providing the three_e_5_idx_exch12_bi_ort ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_exch12_bi_ort)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, l, k, m, i, j, integral)
three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = -1.d0 * integral
!$OMP PARALLEL DO PRIVATE(j,k,l)
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
three_e_5_idx_direct_bi_ort(m,l,j,k,i) = three_e_5_idx_direct_bi_ort(m,l,j,k,i) - tmp_mat(l,j,k)
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm('T','N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0,&
lm_grad_ik, 3*n_points_final_grid, &
rk_grad_im, 3*n_points_final_grid, 0.d0, &
tmp_mat, mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(j,k,l)
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
three_e_5_idx_cycle_1_bi_ort(m,l,j,i,k) = three_e_5_idx_cycle_1_bi_ort(m,l,j,i,k) - tmp_mat(l,k,j)
three_e_5_idx_cycle_2_bi_ort(m,i,j,k,l) = three_e_5_idx_cycle_2_bi_ort(m,i,j,k,l) - tmp_mat(k,j,l)
three_e_5_idx_exch23_bi_ort (m,i,j,k,l) = three_e_5_idx_exch23_bi_ort (m,i,j,k,l) - tmp_mat(k,l,j)
three_e_5_idx_exch13_bi_ort (m,l,j,i,k) = three_e_5_idx_exch13_bi_ort (m,l,j,i,k) - tmp_mat(l,j,k)
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm('T','N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0,&
lk_grad_mi, 3*n_points_final_grid, &
rm_grad_ik, 3*n_points_final_grid, 0.d0, &
tmp_mat, mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(j,k,l)
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) - tmp_mat(k,j,l)
three_e_5_idx_cycle_2_bi_ort(m,l,i,k,j) = three_e_5_idx_cycle_2_bi_ort(m,l,i,k,j) - tmp_mat(l,j,k)
three_e_5_idx_exch23_bi_ort (m,l,j,k,i) = three_e_5_idx_exch23_bi_ort (m,l,j,k,i) - tmp_mat(l,j,k)
three_e_5_idx_exch13_bi_ort (m,l,i,k,j) = three_e_5_idx_exch13_bi_ort (m,l,i,k,j) - tmp_mat(k,j,l)
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm('T','N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0,&
lk_grad_mi, 3*n_points_final_grid, &
rk_grad_im, 3*n_points_final_grid, 0.d0, &
tmp_mat, mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(j,k,l)
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
three_e_5_idx_cycle_1_bi_ort(m,l,j,i,k) = three_e_5_idx_cycle_1_bi_ort(m,l,j,i,k) - tmp_mat(l,j,k)
three_e_5_idx_cycle_2_bi_ort(m,i,j,k,l) = three_e_5_idx_cycle_2_bi_ort(m,i,j,k,l) - tmp_mat(k,l,j)
three_e_5_idx_exch23_bi_ort (m,i,j,k,l) = three_e_5_idx_exch23_bi_ort (m,i,j,k,l) - tmp_mat(k,j,l)
three_e_5_idx_exch13_bi_ort (m,l,j,i,k) = three_e_5_idx_exch13_bi_ort (m,l,j,i,k) - tmp_mat(l,k,j)
enddo
enddo
enddo
!$OMP END PARALLEL DO
enddo
deallocate(rm_grad_ik)
deallocate(rk_grad_im)
deallocate(lk_grad_mi)
deallocate(lm_grad_ik)
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(tmp_mat)
deallocate(orb_mat)
call wall_time(wall1)
print *, ' wall time for three_e_5_idx_exch12_bi_ort', wall1 - wall0
print *, ' wall time for three_e_5_idx_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
! ---
END_PROVIDER

295
src/bi_ort_ints/three_body_ijmkl_old.irp.f Normal file
View File

@ -0,0 +1,295 @@
! ---
BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort_old, (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_5_idx_direct_bi_ort_old(m,l,j,k,i) = <mlk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
END_DOC
implicit none
integer :: i, j, k, m, l
double precision :: integral, wall1, wall0
three_e_5_idx_direct_bi_ort_old = 0.d0
print *, ' Providing the three_e_5_idx_direct_bi_ort_old ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_direct_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, l, k, m, j, i, integral)
three_e_5_idx_direct_bi_ort_old(m,l,j,k,i) = -1.d0 * integral
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_5_idx_direct_bi_ort_old', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort_old, (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i) = <mlk|-L|jim> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m, l
double precision :: integral, wall1, wall0
three_e_5_idx_cycle_1_bi_ort_old = 0.d0
print *, ' Providing the three_e_5_idx_cycle_1_bi_ort_old ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_cycle_1_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, l, k, j, i, m, integral)
three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i) = -1.d0 * integral
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_5_idx_cycle_1_bi_ort_old', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort_old, (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i) = <mlk|-L|imj> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m, l
double precision :: integral, wall1, wall0
three_e_5_idx_cycle_2_bi_ort_old = 0.d0
print *, ' Providing the three_e_5_idx_cycle_2_bi_ort_old ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_cycle_2_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
do l = 1, mo_num
call give_integrals_3_body_bi_ort(m, l, k, i, m, j, integral)
three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i) = -1.d0 * integral
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_5_idx_cycle_2_bi_ort_old', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort_old, (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i) = <mlk|-L|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m, l
double precision :: integral, wall1, wall0
three_e_5_idx_exch23_bi_ort_old = 0.d0
print *, ' Providing the three_e_5_idx_exch23_bi_ort_old ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_exch23_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, l, k, j, m, i, integral)
three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i) = -1.d0 * integral
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_5_idx_exch23_bi_ort_old', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort_old, (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i) = <mlk|-L|ijm> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m, l
double precision :: integral, wall1, wall0
three_e_5_idx_exch13_bi_ort_old = 0.d0
print *, ' Providing the three_e_5_idx_exch13_bi_ort_old ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_exch13_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, l, k, i, j, m, integral)
three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i) = -1.d0 * integral
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_5_idx_exch13_bi_ort_old', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort_old, (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i) = <mlk|-L|mij> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m, l
double precision :: integral, wall1, wall0
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
three_e_5_idx_exch12_bi_ort_old = 0.d0
print *, ' Providing the three_e_5_idx_exch12_bi_ort_old ...'
call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_5_idx_exch12_bi_ort_old)
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
do m = 1, mo_num
call give_integrals_3_body_bi_ort(m, l, k, m, i, j, integral)
three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i) = -1.d0 * integral
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_5_idx_exch12_bi_ort_old', wall1 - wall0
END_PROVIDER

54
src/bi_ort_ints/three_body_ints_bi_ort.irp.f
View File

@ -4,7 +4,7 @@
BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
! matrix element of the -L three-body operator
! matrix element of the -L three-body operator
!
! notice the -1 sign: in this way three_body_ints_bi_ort can be directly used to compute Slater rules :)
END_DOC
@ -12,7 +12,7 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
implicit none
integer :: i, j, k, l, m, n
double precision :: integral, wall1, wall0
character*(128) :: name_file
character*(128) :: name_file
three_body_ints_bi_ort = 0.d0
print *, ' Providing the three_body_ints_bi_ort ...'
@ -27,12 +27,12 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
! call read_array_6_index_tensor(mo_num,three_body_ints_bi_ort,name_file)
! else
!provide x_W_ki_bi_ortho_erf_rk
!provide x_W_ki_bi_ortho_erf_rk
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,l,m,n,integral) &
!$OMP PRIVATE (i,j,k,l,m,n,integral) &
!$OMP SHARED (mo_num,three_body_ints_bi_ort)
!$OMP DO SCHEDULE (dynamic)
do i = 1, mo_num
@ -43,7 +43,7 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
do n = 1, mo_num
call give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
three_body_ints_bi_ort(n,l,k,m,j,i) = -1.d0 * integral
three_body_ints_bi_ort(n,l,k,m,j,i) = -1.d0 * integral
enddo
enddo
enddo
@ -57,13 +57,14 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
call wall_time(wall1)
print *, ' wall time for three_body_ints_bi_ort', wall1 - wall0
call print_memory_usage()
! if(write_three_body_ints_bi_ort)then
! print*,'Writing three_body_ints_bi_ort on disk ...'
! call write_array_6_index_tensor(mo_num,three_body_ints_bi_ort,name_file)
! call ezfio_set_three_body_ints_bi_ort_io_three_body_ints_bi_ort("Read")
! endif
END_PROVIDER
END_PROVIDER
! ---
@ -71,7 +72,7 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
BEGIN_DOC
!
! < n l k | -L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS
! < n l k | -L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS
!
END_DOC
@ -79,28 +80,31 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
integer, intent(in) :: n, l, k, m, j, i
double precision, intent(out) :: integral
integer :: ipoint
double precision :: weight
double precision :: weight, tmp
PROVIDE mo_l_coef mo_r_coef
PROVIDE int2_grad1_u12_bimo_t
integral = 0.d0
! (n, l, k, m, j, i)
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
tmp = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
* ( int2_grad1_u12_bimo_t(ipoint,1,n,m) * int2_grad1_u12_bimo_t(ipoint,1,l,j) &
+ int2_grad1_u12_bimo_t(ipoint,2,n,m) * int2_grad1_u12_bimo_t(ipoint,2,l,j) &
+ int2_grad1_u12_bimo_t(ipoint,3,n,m) * int2_grad1_u12_bimo_t(ipoint,3,l,j) )
integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
tmp = tmp + mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
* ( int2_grad1_u12_bimo_t(ipoint,1,n,m) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,n,m) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,n,m) * int2_grad1_u12_bimo_t(ipoint,3,k,i) )
integral += weight * mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,m) &
tmp = tmp + mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,m) &
* ( int2_grad1_u12_bimo_t(ipoint,1,l,j) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,l,j) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,l,j) * int2_grad1_u12_bimo_t(ipoint,3,k,i) )
integral = integral + tmp * final_weight_at_r_vector(ipoint)
enddo
end subroutine give_integrals_3_body_bi_ort
@ -111,7 +115,7 @@ subroutine give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, integral)
BEGIN_DOC
!
! < n l k | -L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS
! < n l k | -L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS
!
END_DOC
@ -123,13 +127,13 @@ subroutine give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, integral)
integral = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
weight = final_weight_at_r_vector(ipoint)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
! integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
! * ( x_W_ki_bi_ortho_erf_rk(ipoint,1,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,1,l,j) &
! + x_W_ki_bi_ortho_erf_rk(ipoint,2,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,2,l,j) &
! + x_W_ki_bi_ortho_erf_rk(ipoint,3,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,3,l,j) )
! integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
! integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
! * ( x_W_ki_bi_ortho_erf_rk(ipoint,1,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,1,k,i) &
! + x_W_ki_bi_ortho_erf_rk(ipoint,2,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,2,k,i) &
! + x_W_ki_bi_ortho_erf_rk(ipoint,3,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,3,k,i) )
@ -138,11 +142,11 @@ subroutine give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, integral)
! + x_W_ki_bi_ortho_erf_rk(ipoint,2,l,j) * x_W_ki_bi_ortho_erf_rk(ipoint,2,k,i) &
! + x_W_ki_bi_ortho_erf_rk(ipoint,3,l,j) * x_W_ki_bi_ortho_erf_rk(ipoint,3,k,i) )
! integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
! integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
! * ( int2_grad1_u12_bimo(1,n,m,ipoint) * int2_grad1_u12_bimo(1,l,j,ipoint) &
! + int2_grad1_u12_bimo(2,n,m,ipoint) * int2_grad1_u12_bimo(2,l,j,ipoint) &
! + int2_grad1_u12_bimo(3,n,m,ipoint) * int2_grad1_u12_bimo(3,l,j,ipoint) )
! integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
! integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
! * ( int2_grad1_u12_bimo(1,n,m,ipoint) * int2_grad1_u12_bimo(1,k,i,ipoint) &
! + int2_grad1_u12_bimo(2,n,m,ipoint) * int2_grad1_u12_bimo(2,k,i,ipoint) &
! + int2_grad1_u12_bimo(3,n,m,ipoint) * int2_grad1_u12_bimo(3,k,i,ipoint) )
@ -151,13 +155,13 @@ subroutine give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, integral)
! + int2_grad1_u12_bimo(2,l,j,ipoint) * int2_grad1_u12_bimo(2,k,i,ipoint) &
! + int2_grad1_u12_bimo(3,l,j,ipoint) * int2_grad1_u12_bimo(3,k,i,ipoint) )
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
* ( int2_grad1_u12_bimo_transp(n,m,1,ipoint) * int2_grad1_u12_bimo_transp(l,j,1,ipoint) &
+ int2_grad1_u12_bimo_transp(n,m,2,ipoint) * int2_grad1_u12_bimo_transp(l,j,2,ipoint) &
+ int2_grad1_u12_bimo_transp(n,m,3,ipoint) * int2_grad1_u12_bimo_transp(l,j,3,ipoint) )
integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
* ( int2_grad1_u12_bimo_transp(n,m,1,ipoint) * int2_grad1_u12_bimo_transp(k,i,1,ipoint) &
+ int2_grad1_u12_bimo_transp(n,m,2,ipoint) * int2_grad1_u12_bimo_transp(k,i,2,ipoint) &
+ int2_grad1_u12_bimo_transp(n,m,3,ipoint) * int2_grad1_u12_bimo_transp(k,i,3,ipoint) )
@ -176,7 +180,7 @@ subroutine give_integrals_3_body_bi_ort_ao(n, l, k, m, j, i, integral)
BEGIN_DOC
!
! < n l k | -L | m j i > with a BI-ORTHONORMAL ATOMIC ORBITALS
! < n l k | -L | m j i > with a BI-ORTHONORMAL ATOMIC ORBITALS
!
END_DOC
@ -188,13 +192,13 @@ subroutine give_integrals_3_body_bi_ort_ao(n, l, k, m, j, i, integral)
integral = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
weight = final_weight_at_r_vector(ipoint)
integral += weight * aos_in_r_array_transp(ipoint,k) * aos_in_r_array_transp(ipoint,i) &
integral += weight * aos_in_r_array_transp(ipoint,k) * aos_in_r_array_transp(ipoint,i) &
* ( int2_grad1_u12_ao_t(ipoint,1,n,m) * int2_grad1_u12_ao_t(ipoint,1,l,j) &
+ int2_grad1_u12_ao_t(ipoint,2,n,m) * int2_grad1_u12_ao_t(ipoint,2,l,j) &
+ int2_grad1_u12_ao_t(ipoint,3,n,m) * int2_grad1_u12_ao_t(ipoint,3,l,j) )
integral += weight * aos_in_r_array_transp(ipoint,l) * aos_in_r_array_transp(ipoint,j) &
integral += weight * aos_in_r_array_transp(ipoint,l) * aos_in_r_array_transp(ipoint,j) &
* ( int2_grad1_u12_ao_t(ipoint,1,n,m) * int2_grad1_u12_ao_t(ipoint,1,k,i) &
+ int2_grad1_u12_ao_t(ipoint,2,n,m) * int2_grad1_u12_ao_t(ipoint,2,k,i) &
+ int2_grad1_u12_ao_t(ipoint,3,n,m) * int2_grad1_u12_ao_t(ipoint,3,k,i) )

6
src/bi_ortho_mos/bi_ort_mos_in_r.irp.f
View File

@ -46,7 +46,7 @@ BEGIN_PROVIDER[double precision, mos_r_in_r_array_transp, (n_points_final_grid,
mos_r_in_r_array_transp(i,j) = mos_r_in_r_array(j,i)
enddo
enddo
END_PROVIDER
! ---
@ -116,7 +116,7 @@ end subroutine give_all_mos_l_at_r
! ---
BEGIN_PROVIDER[double precision, mos_l_in_r_array_transp,(n_points_final_grid,mo_num)]
BEGIN_PROVIDER[double precision, mos_l_in_r_array_transp, (n_points_final_grid,mo_num)]
BEGIN_DOC
! mos_l_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
@ -130,7 +130,7 @@ BEGIN_PROVIDER[double precision, mos_l_in_r_array_transp,(n_points_final_grid,mo
mos_l_in_r_array_transp(i,j) = mos_l_in_r_array(j,i)
enddo
enddo
END_PROVIDER
! ---

11
src/ccsd/EZFIO.cfg Normal file
View File

@ -0,0 +1,11 @@
[energy]
type: double precision
doc: CCSD energy
interface: ezfio
[energy_t]
type: double precision
doc: CCSD(T) energy
interface: ezfio

495
src/ccsd/ccsd_space_orb_sub.irp.f
View File

File diff suppressed because it is too large Load Diff

14
src/ccsd/ccsd_spin_orb_sub.irp.f
View File

@ -269,8 +269,11 @@ subroutine run_ccsd_spin_orb
write(*,'(A15,1pE10.2,A3)')' Conv = ', max_r
print*,''
call write_t1(nO,nV,t1)
call write_t2(nO,nV,t2)
if (write_amplitudes) then
call write_t1(nO,nV,t1)
call write_t2(nO,nV,t2)
call ezfio_set_utils_cc_io_amplitudes('Read')
endif
! Deallocate
if (cc_update_method == 'diis') then
@ -284,8 +287,9 @@ subroutine run_ccsd_spin_orb
deallocate(v_ovoo,v_oovo)
deallocate(v_ovvo,v_ovov,v_oovv)
double precision :: t_corr
t_corr = 0.d0
if (cc_par_t .and. elec_alpha_num +elec_beta_num > 2) then
double precision :: t_corr
print*,'CCSD(T) calculation...'
call wall_time(ta)
!allocate(v_vvvo(nV,nV,nV,nO))
@ -307,8 +311,8 @@ subroutine run_ccsd_spin_orb
write(*,'(A15,F18.12,A3)') ' Correlation = ', energy + t_corr, ' Ha'
print*,''
endif
print*,'Reference determinant:'
call print_det(det,N_int)
call save_energy(uncorr_energy + energy, t_corr)
deallocate(f_oo,f_ov,f_vv,f_o,f_v)
deallocate(v_ooov,v_vvoo,t1,t2)

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

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

375
src/ccsd/ccsd_t_space_orb_stoch.irp.f Normal file
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@ -0,0 +1,375 @@
! 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,kiter
integer*8, allocatable :: iorder(:)
double precision :: eocc
double precision :: norm
integer :: 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(0: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) = int(a,2)
abc(2,Nabc) = int(b,2)
abc(3,Nabc) = int(c,2)
enddo
Nabc = Nabc + 1_8
abc(1,Nabc) = int(a,2)
abc(2,Nabc) = int(b,2)
abc(3,Nabc) = int(a,2)
Pabc(Nabc) = -1.d0/(2.d0*f_v(a) + f_v(b))
Nabc = Nabc + 1_8
abc(1,Nabc) = int(b,2)
abc(2,Nabc) = int(a,2)
abc(3,Nabc) = int(b,2)
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
waccu(0) = 0.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)
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)
if (sampled(imin)>-1_8) then
imin = imin+1
else
exit
endif
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
!$OMP TASKWAIT
double precision :: ET, ET2
double precision :: energy_stoch, energy_det
double precision :: scale
double precision :: w
double precision :: tmp
energy_stoch = 0.d0
energy_det = 0.d0
norm = 0.d0
scale = 1.d0
ET = 0.d0
ET2 = 0.d0
do isample=1,nbuckets
if (imin >= bounds(2,isample)) then
energy_det = energy_det + sum(memo(bounds(1,isample):bounds(2,isample)))
scale = scale - wsum(isample)
else
exit
endif
enddo
isample = min(isample,nbuckets)
do ieta=bounds(1,isample), Nabc
w = dble(max(sampled(ieta),0_8))
tmp = w * memo(ieta) * Pabc(ieta)
ET = ET + tmp
ET2 = ET2 + tmp * memo(ieta) * Pabc(ieta)
norm = norm + w
enddo
norm = norm/scale
if (norm > 0.d0) then
energy_stoch = ET / norm
variance = ET2 / norm - energy_stoch*energy_stoch
endif
energy = energy_det + energy_stoch
print '('' | '',F20.8, '' | '', E12.4,'' | '', F8.2,'' |'')', eccsd+energy, dsqrt(variance/(norm-1.d0)), 100.*real(Ncomputed)/real(Nabc)
endif
!$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, sze)
implicit none
BEGIN_DOC
! Searches the key in array arr(1:sze) between l_in and r_in, and returns its index
END_DOC
integer*8 :: sze, i, j, mid
double precision :: arr(0:sze)
double precision :: key
if ( key < arr(1) ) then
binary_search = 0_8
return
end if
if ( key >= arr(sze) ) then
binary_search = sze
return
end if
i = 0_8
j = sze + 1_8
do while (.True.)
mid = (i + j) / 2_8
if ( key >= arr(mid) ) then
i = mid
else
j = mid
end if
if (j-i <= 1_8) then
binary_search = i
return
endif
end do
end function binary_search

13
src/ccsd/save_energy.irp.f Normal file
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@ -0,0 +1,13 @@
subroutine save_energy(E,ET)
implicit none
BEGIN_DOC
! Saves the energy in |EZFIO|.
END_DOC
double precision, intent(in) :: E, ET
call ezfio_set_ccsd_energy(E)
if (ET /= 0.d0) then
call ezfio_set_ccsd_energy_t(E+ET)
endif
end

428
src/cipsi/selection.irp.f
View File

@ -76,6 +76,8 @@ subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset)
double precision, allocatable :: fock_diag_tmp(:,:)
if (csubset == 0) return
allocate(fock_diag_tmp(2,mo_num+1))
call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
@ -86,6 +88,10 @@ subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset)
particle_mask(k,1) = iand(generators_bitmask(k,1,s_part), not(psi_det_generators(k,1,i_generator)) )
particle_mask(k,2) = iand(generators_bitmask(k,2,s_part), not(psi_det_generators(k,2,i_generator)) )
enddo
if ((subset == 1).and.(sum(hole_mask(:,2)) == 0_bit_kind)) then
! No beta electron to excite
call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b)
endif
call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b,subset,csubset)
deallocate(fock_diag_tmp)
end subroutine
@ -140,7 +146,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
use selection_types
implicit none
BEGIN_DOC
! WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted
! WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted
END_DOC
integer, intent(in) :: i_generator, subset, csubset
@ -177,6 +183,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
monoAdo = .true.
monoBdo = .true.
if (csubset == 0) return
do k=1,N_int
hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
@ -234,7 +241,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
enddo
! Iterate on 0S alpha, and find betas TQ such that exc_degree <= 4
! Remove also contributions < 1.d-20)
do j=1,N_det_alpha_unique
call get_excitation_degree_spin(psi_det_alpha_unique(1,j), &
psi_det_generators(1,1,i_generator), nt, N_int)
@ -477,7 +483,9 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
do s2=s1,2
sp = s1
if(s1 /= s2) sp = 3
if(s1 /= s2) then
sp = 3
endif
ib = 1
if(s1 == s2) ib = i1+1
@ -525,7 +533,10 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
deallocate(preinteresting, prefullinteresting, interesting, fullinteresting)
deallocate(banned, bannedOrb,mat)
end subroutine
subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
BEGIN_TEMPLATE
subroutine fill_buffer_$DOUBLE(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
use bitmasks
use selection_types
implicit none
@ -559,7 +570,20 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
s1 = sp
s2 = sp
end if
call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
if ($IS_DOUBLE) then
if (h2 == 0) then
print *, 'h2=0 in '//trim(irp_here)
stop
endif
call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
else
if (h2 /= 0) then
print *, 'h2 /= in '//trim(irp_here)
stop
endif
call apply_hole(psi_det_generators(1,1,i_generator), s1, h1, mask, ok, N_int)
endif
E_shift = 0.d0
if (h0_type == 'CFG') then
@ -567,12 +591,15 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
E_shift = psi_det_Hii(i_generator) - psi_configuration_Hii(j)
endif
do p1=1,mo_num
if(bannedOrb(p1, s1)) cycle
$DO_p1
! do p1=1,mo_num
if (bannedOrb(p1, s1)) cycle
ib = 1
if(sp /= 3) ib = p1+1
do p2=ib,mo_num
$DO_p2
! do p2=ib,mo_num
! -----
! /!\ Generating only single excited determinants doesn't work because a
@ -581,9 +608,10 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
! detected as already generated when generating in the future with a
! double excitation.
! -----
if(bannedOrb(p2, s2)) cycle
if(banned(p1,p2)) cycle
if ($IS_DOUBLE) then
if(bannedOrb(p2, s2)) cycle
if(banned(p1,p2)) cycle
endif
if(pseudo_sym)then
if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
@ -593,7 +621,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
val = maxval(abs(mat(1:N_states, p1, p2)))
if( val == 0d0) cycle
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
if ($IS_DOUBLE) then
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
else
call apply_particle(mask, s1, p1, det, ok, N_int)
endif
if (do_only_cas) then
integer, external :: number_of_holes, number_of_particles
@ -794,7 +826,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
case(5)
! Variance selection
if (h0_type == 'CFG') then
w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)) &
w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)) &
/ c0_weight(istate)
else
w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate))
@ -854,10 +886,19 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
if(w <= buf%mini) then
call add_to_selection_buffer(buf, det, w)
end if
end do
end do
! enddo
$ENDDO_p1
! enddo
$ENDDO_p2
end
SUBST [ DOUBLE , DO_p1 , ENDDO_p1 , DO_p2 , ENDDO_p2 , IS_DOUBLE ]
double ; do p1=1,mo_num ; enddo ; do p2=ib,mo_num ; enddo ; .True. ;;
single ; do p1=1,mo_num ; enddo ; p2=1 ; ; .False. ;;
END_TEMPLATE
subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
use bitmasks
implicit none
@ -879,6 +920,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
PROVIDE psi_selectors_coef_transp psi_det_sorted
mat = 0d0
p=0
do i=1,N_int
negMask(i,1) = not(mask(i,1))
@ -1432,7 +1474,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
p1 = p(1,sp)
p2 = p(2,sp)
do puti=1, mo_num
if(bannedOrb(puti, sp)) cycle
if (bannedOrb(puti, sp)) cycle
call get_mo_two_e_integrals(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map)
call get_mo_two_e_integrals(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map)
do putj=puti+1, mo_num
@ -1443,7 +1485,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
call i_h_j(gen, det, N_int, hij)
if (hij == 0.d0) cycle
else
hij = (mo_two_e_integral(p1, p2, puti, putj) - mo_two_e_integral(p2, p1, puti, putj))
hij = hij_cache1(putj) - hij_cache2(putj)
if (hij == 0.d0) cycle
hij = hij * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
end if
@ -1503,7 +1545,7 @@ subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
use bitmasks
implicit none
BEGIN_DOC
! Identify the determinants in det which are in the internal space. These are
! Identify the determinants in det that are in the internal space. These are
! the determinants that can be produced by creating two particles on the mask.
END_DOC
@ -1531,7 +1573,7 @@ subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl
end do
! If det(i) < det(i_gen), it hs already been considered
! If det(i) < det(i_gen), it has already been considered
if(interesting(i) < i_gen) then
fullMatch = .true.
return
@ -1582,352 +1624,4 @@ end
! OLD unoptimized routines for debugging
! ======================================
subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
integer(bit_kind) :: det(N_int, 2)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
integer :: i, j, s, h1, h2, p1, p2, puti, putj
double precision :: hij, phase
double precision, external :: get_phase_bi, mo_two_e_integral
logical :: ok
integer :: bant
bant = 1
if(sp == 3) then ! AB
h1 = p(1,1)
h2 = p(1,2)
do p1=1, mo_num
if(bannedOrb(p1, 1)) cycle
do p2=1, mo_num
if(bannedOrb(p2,2)) cycle
if(banned(p1, p2, bant)) cycle ! rentable?
if(p1 == h1 .or. p2 == h2) then
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
else
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
hij = mo_two_e_integral(p1, p2, h1, h2) * phase
end if
mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij
end do
end do
else ! AA BB
p1 = p(1,sp)
p2 = p(2,sp)
do puti=1, mo_num
if(bannedOrb(puti, sp)) cycle
do putj=puti+1, mo_num
if(bannedOrb(putj, sp)) cycle
if(banned(puti, putj, bant)) cycle ! rentable?
if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
else
hij = (mo_two_e_integral(p1, p2, puti, putj) - mo_two_e_integral(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
end if
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
end do
end do
end if
end
subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
integer(bit_kind) :: det(N_int, 2)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num)
double precision, external :: get_phase_bi, mo_two_e_integral
logical :: ok
logical, allocatable :: lbanned(:,:)
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
integer :: hfix, pfix, h1, h2, p1, p2, ib
integer, parameter :: turn2(2) = (/2,1/)
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer :: bant
allocate (lbanned(mo_num, 2))
lbanned = bannedOrb
do i=1, p(0,1)
lbanned(p(i,1), 1) = .true.
end do
do i=1, p(0,2)
lbanned(p(i,2), 2) = .true.
end do
ma = 1
if(p(0,2) >= 2) ma = 2
mi = turn2(ma)
bant = 1
if(sp == 3) then
!move MA
if(ma == 2) bant = 2
puti = p(1,mi)
hfix = h(1,ma)
p1 = p(1,ma)
p2 = p(2,ma)
if(.not. bannedOrb(puti, mi)) then
tmp_row = 0d0
do putj=1, hfix-1
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states)
end do
do putj=hfix+1, mo_num
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states)
end do
if(ma == 1) then
mat(1:N_states,1:mo_num,puti) = mat(1:N_states,1:mo_num,puti) + tmp_row(1:N_states,1:mo_num)
else
mat(1:N_states,puti,1:mo_num) = mat(1:N_states,puti,1:mo_num) + tmp_row(1:N_states,1:mo_num)
end if
end if
!MOVE MI
pfix = p(1,mi)
tmp_row = 0d0
tmp_row2 = 0d0
do puti=1,mo_num
if(lbanned(puti,mi)) cycle
!p1 fixed
putj = p1
if(.not. banned(putj,puti,bant)) then
hij = mo_two_e_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:)
end if
putj = p2
if(.not. banned(putj,puti,bant)) then
hij = mo_two_e_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:)
end if
end do
if(mi == 1) then
mat(:,:,p1) = mat(:,:,p1) + tmp_row(:,:)
mat(:,:,p2) = mat(:,:,p2) + tmp_row2(:,:)
else
mat(:,p1,:) = mat(:,p1,:) + tmp_row(:,:)
mat(:,p2,:) = mat(:,p2,:) + tmp_row2(:,:)
end if
else
if(p(0,ma) == 3) then
do i=1,3
hfix = h(1,ma)
puti = p(i, ma)
p1 = p(turn3(1,i), ma)
p2 = p(turn3(2,i), ma)
tmp_row = 0d0
do putj=1,hfix-1
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
end do
do putj=hfix+1,mo_num
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
end do
mat(:, :puti-1, puti) = mat(:, :puti-1, puti) + tmp_row(:,:puti-1)
mat(:, puti, puti:) = mat(:, puti, puti:) + tmp_row(:,puti:)
end do
else
hfix = h(1,mi)
pfix = p(1,mi)
p1 = p(1,ma)
p2 = p(2,ma)
tmp_row = 0d0
tmp_row2 = 0d0
do puti=1,mo_num
if(lbanned(puti,ma)) cycle
putj = p2
if(.not. banned(puti,putj,1)) then
hij = mo_two_e_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:)
end if
putj = p1
if(.not. banned(puti,putj,1)) then
hij = mo_two_e_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:)
end if
end do
mat(:,:p2-1,p2) = mat(:,:p2-1,p2) + tmp_row(:,:p2-1)
mat(:,p2,p2:) = mat(:,p2,p2:) + tmp_row(:,p2:)
mat(:,:p1-1,p1) = mat(:,:p1-1,p1) + tmp_row2(:,:p1-1)
mat(:,p1,p1:) = mat(:,p1,p1:) + tmp_row2(:,p1:)
end if
end if
deallocate(lbanned)
!! MONO
if(sp == 3) then
s1 = 1
s2 = 2
else
s1 = sp
s2 = sp
end if
do i1=1,p(0,s1)
ib = 1
if(s1 == s2) ib = i1+1
do i2=ib,p(0,s2)
p1 = p(i1,s1)
p2 = p(i2,s2)
if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij
end do
end do
end
subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(2,N_int)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision, external :: get_phase_bi, mo_two_e_integral
integer :: i, j, tip, ma, mi, puti, putj
integer :: h1, h2, p1, p2, i1, i2
double precision :: hij, phase
integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/))
integer, parameter :: turn2(2) = (/2, 1/)
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer :: bant
bant = 1
tip = p(0,1) * p(0,2)
ma = sp
if(p(0,1) > p(0,2)) ma = 1
if(p(0,1) < p(0,2)) ma = 2
mi = mod(ma, 2) + 1
if(sp == 3) then
if(ma == 2) bant = 2
if(tip == 3) then
puti = p(1, mi)
do i = 1, 3
putj = p(i, ma)
if(banned(putj,puti,bant)) cycle
i1 = turn3(1,i)
i2 = turn3(2,i)
p1 = p(i1, ma)
p2 = p(i2, ma)
h1 = h(1, ma)
h2 = h(2, ma)
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
if(ma == 1) then
mat(:, putj, puti) = mat(:, putj, puti) + coefs(:) * hij
else
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
end if
end do
else
h1 = h(1,1)
h2 = h(1,2)
do j = 1,2
putj = p(j, 2)
p2 = p(turn2(j), 2)
do i = 1,2
puti = p(i, 1)
if(banned(puti,putj,bant)) cycle
p1 = p(turn2(i), 1)
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2,N_int)
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
end do
end do
end if
else
if(tip == 0) then
h1 = h(1, ma)
h2 = h(2, ma)
do i=1,3
puti = p(i, ma)
do j=i+1,4
putj = p(j, ma)
if(banned(puti,putj,1)) cycle
i1 = turn2d(1, i, j)
i2 = turn2d(2, i, j)
p1 = p(i1, ma)
p2 = p(i2, ma)
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2,N_int)
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
end do
end do
else if(tip == 3) then
h1 = h(1, mi)
h2 = h(1, ma)
p1 = p(1, mi)
do i=1,3
puti = p(turn3(1,i), ma)
putj = p(turn3(2,i), ma)
if(banned(puti,putj,1)) cycle
p2 = p(i, ma)
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2,N_int)
mat(:, min(puti, putj), max(puti, putj)) = mat(:, min(puti, putj), max(puti, putj)) + coefs(:) * hij
end do
else ! tip == 4
puti = p(1, sp)
putj = p(2, sp)
if(.not. banned(puti,putj,1)) then
p1 = p(1, mi)
p2 = p(2, mi)
h1 = h(1, mi)
h2 = h(2, mi)
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2,N_int)
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
end if
end if
end if
end

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! OLD unoptimized routines for debugging
! ======================================
subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
integer(bit_kind) :: det(N_int, 2)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
integer :: i, j, s, h1, h2, p1, p2, puti, putj
double precision :: hij, phase
double precision, external :: get_phase_bi, mo_two_e_integral
logical :: ok
integer :: bant
bant = 1
if(sp == 3) then ! AB
h1 = p(1,1)
h2 = p(1,2)
do p1=1, mo_num
if(bannedOrb(p1, 1)) cycle
do p2=1, mo_num
if(bannedOrb(p2,2)) cycle
if(banned(p1, p2, bant)) cycle ! rentable?
if(p1 == h1 .or. p2 == h2) then
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
else
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
hij = mo_two_e_integral(p1, p2, h1, h2) * phase
end if
mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij
end do
end do
else ! AA BB
p1 = p(1,sp)
p2 = p(2,sp)
do puti=1, mo_num
! do not cycle here? otherwise singles will be missed??
if(bannedOrb(puti, sp)) cycle
do putj=puti+1, mo_num
if(bannedOrb(putj, sp)) cycle
if(banned(puti, putj, bant)) cycle ! rentable?
if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
else
hij = (mo_two_e_integral(p1, p2, puti, putj) - mo_two_e_integral(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
end if
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
end do
end do
end if
end
subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
integer(bit_kind) :: det(N_int, 2)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num)
double precision, external :: get_phase_bi, mo_two_e_integral
logical :: ok
logical, allocatable :: lbanned(:,:)
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
integer :: hfix, pfix, h1, h2, p1, p2, ib
integer, parameter :: turn2(2) = (/2,1/)
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer :: bant
allocate (lbanned(mo_num, 2))
lbanned = bannedOrb
do i=1, p(0,1)
lbanned(p(i,1), 1) = .true.
end do
do i=1, p(0,2)
lbanned(p(i,2), 2) = .true.
end do
ma = 1
if(p(0,2) >= 2) ma = 2
mi = turn2(ma)
bant = 1
if(sp == 3) then
!move MA
if(ma == 2) bant = 2
puti = p(1,mi)
hfix = h(1,ma)
p1 = p(1,ma)
p2 = p(2,ma)
if(.not. bannedOrb(puti, mi)) then
tmp_row = 0d0
do putj=1, hfix-1
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states)
end do
do putj=hfix+1, mo_num
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states)
end do
if(ma == 1) then
mat(1:N_states,1:mo_num,puti) = mat(1:N_states,1:mo_num,puti) + tmp_row(1:N_states,1:mo_num)
else
mat(1:N_states,puti,1:mo_num) = mat(1:N_states,puti,1:mo_num) + tmp_row(1:N_states,1:mo_num)
end if
end if
!MOVE MI
pfix = p(1,mi)
tmp_row = 0d0
tmp_row2 = 0d0
do puti=1,mo_num
if(lbanned(puti,mi)) cycle
!p1 fixed
putj = p1
if(.not. banned(putj,puti,bant)) then
hij = mo_two_e_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:)
end if
putj = p2
if(.not. banned(putj,puti,bant)) then
hij = mo_two_e_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:)
end if
end do
if(mi == 1) then
mat(:,:,p1) = mat(:,:,p1) + tmp_row(:,:)
mat(:,:,p2) = mat(:,:,p2) + tmp_row2(:,:)
else
mat(:,p1,:) = mat(:,p1,:) + tmp_row(:,:)
mat(:,p2,:) = mat(:,p2,:) + tmp_row2(:,:)
end if
else
if(p(0,ma) == 3) then
do i=1,3
hfix = h(1,ma)
puti = p(i, ma)
p1 = p(turn3(1,i), ma)
p2 = p(turn3(2,i), ma)
tmp_row = 0d0
do putj=1,hfix-1
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
end do
do putj=hfix+1,mo_num
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
end do
mat(:, :puti-1, puti) = mat(:, :puti-1, puti) + tmp_row(:,:puti-1)
mat(:, puti, puti:) = mat(:, puti, puti:) + tmp_row(:,puti:)
end do
else
hfix = h(1,mi)
pfix = p(1,mi)
p1 = p(1,ma)
p2 = p(2,ma)
tmp_row = 0d0
tmp_row2 = 0d0
do puti=1,mo_num
if(lbanned(puti,ma)) cycle
putj = p2
if(.not. banned(puti,putj,1)) then
hij = mo_two_e_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:)
end if
putj = p1
if(.not. banned(puti,putj,1)) then
hij = mo_two_e_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:)
end if
end do
mat(:,:p2-1,p2) = mat(:,:p2-1,p2) + tmp_row(:,:p2-1)
mat(:,p2,p2:) = mat(:,p2,p2:) + tmp_row(:,p2:)
mat(:,:p1-1,p1) = mat(:,:p1-1,p1) + tmp_row2(:,:p1-1)
mat(:,p1,p1:) = mat(:,p1,p1:) + tmp_row2(:,p1:)
end if
end if
deallocate(lbanned)
!! MONO
if(sp == 3) then
s1 = 1
s2 = 2
else
s1 = sp
s2 = sp
end if
do i1=1,p(0,s1)
ib = 1
if(s1 == s2) ib = i1+1
do i2=ib,p(0,s2)
p1 = p(i1,s1)
p2 = p(i2,s2)
if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij
end do
end do
end
subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(2,N_int)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision, external :: get_phase_bi, mo_two_e_integral
integer :: i, j, tip, ma, mi, puti, putj
integer :: h1, h2, p1, p2, i1, i2
double precision :: hij, phase
integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/))
integer, parameter :: turn2(2) = (/2, 1/)
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer :: bant
bant = 1
tip = p(0,1) * p(0,2)
ma = sp
if(p(0,1) > p(0,2)) ma = 1
if(p(0,1) < p(0,2)) ma = 2
mi = mod(ma, 2) + 1
if(sp == 3) then
if(ma == 2) bant = 2
if(tip == 3) then
puti = p(1, mi)
do i = 1, 3
putj = p(i, ma)
if(banned(putj,puti,bant)) cycle
i1 = turn3(1,i)
i2 = turn3(2,i)
p1 = p(i1, ma)
p2 = p(i2, ma)
h1 = h(1, ma)
h2 = h(2, ma)
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
if(ma == 1) then
mat(:, putj, puti) = mat(:, putj, puti) + coefs(:) * hij
else
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
end if
end do
else
h1 = h(1,1)
h2 = h(1,2)
do j = 1,2
putj = p(j, 2)
p2 = p(turn2(j), 2)
do i = 1,2
puti = p(i, 1)
if(banned(puti,putj,bant)) cycle
p1 = p(turn2(i), 1)
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2,N_int)
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
end do
end do
end if
else
if(tip == 0) then
h1 = h(1, ma)
h2 = h(2, ma)
do i=1,3
puti = p(i, ma)
do j=i+1,4
putj = p(j, ma)
if(banned(puti,putj,1)) cycle
i1 = turn2d(1, i, j)
i2 = turn2d(2, i, j)
p1 = p(i1, ma)
p2 = p(i2, ma)
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2,N_int)
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
end do
end do
else if(tip == 3) then
h1 = h(1, mi)
h2 = h(1, ma)
p1 = p(1, mi)
do i=1,3
puti = p(turn3(1,i), ma)
putj = p(turn3(2,i), ma)
if(banned(puti,putj,1)) cycle
p2 = p(i, ma)
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2,N_int)
mat(:, min(puti, putj), max(puti, putj)) = mat(:, min(puti, putj), max(puti, putj)) + coefs(:) * hij
end do
else ! tip == 4
puti = p(1, sp)
putj = p(2, sp)
if(.not. banned(puti,putj,1)) then
p1 = p(1, mi)
p2 = p(2, mi)
h1 = h(1, mi)
h2 = h(2, mi)
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2,N_int)
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
end if
end if
end if
end

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use bitmasks
subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,buf)
use bitmasks
use selection_types
implicit none
BEGIN_DOC
! Select determinants connected to i_det by H
END_DOC
integer, intent(in) :: i_gen
integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
double precision, intent(in) :: fock_diag_tmp(mo_num)
double precision, intent(in) :: E0(N_states)
type(pt2_type), intent(inout) :: pt2_data
type(selection_buffer), intent(inout) :: buf
logical, allocatable :: banned(:,:), bannedOrb(:)
double precision, allocatable :: mat(:,:,:)
integer :: i, j, k
integer :: h1,h2,s1,s2,i1,i2,ib,sp
integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2)
logical :: fullMatch, ok
do k=1,N_int
hole (k,1) = iand(psi_det_generators(k,1,i_gen), hole_mask(k,1))
hole (k,2) = iand(psi_det_generators(k,2,i_gen), hole_mask(k,2))
particle(k,1) = iand(not(psi_det_generators(k,1,i_gen)), particle_mask(k,1))
particle(k,2) = iand(not(psi_det_generators(k,2,i_gen)), particle_mask(k,2))
enddo
allocate(banned(mo_num,mo_num), bannedOrb(mo_num), mat(N_states, mo_num, 1))
banned = .False.
! Create lists of holes and particles
! -----------------------------------
integer :: N_holes(2), N_particles(2)
integer :: hole_list(N_int*bit_kind_size,2)
integer :: particle_list(N_int*bit_kind_size,2)
call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
do sp=1,2
do i=1, N_holes(sp)
h1 = hole_list(i,sp)
call apply_hole(psi_det_generators(1,1,i_gen), sp, h1, mask, ok, N_int)
bannedOrb = .true.
do j=1,N_particles(sp)
bannedOrb(particle_list(j, sp)) = .false.
end do
call spot_hasBeen(mask, sp, psi_det_sorted, i_gen, N_det, bannedOrb, fullMatch)
if(fullMatch) cycle
mat = 0d0
call splash_p(mask, sp, psi_selectors(1,1,i_gen), psi_selectors_coef_transp(1,i_gen), N_det_selectors - i_gen + 1, bannedOrb, mat(1,1,1))
call fill_buffer_single(i_gen, sp, h1, 0, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
end do
enddo
end subroutine
subroutine spot_hasBeen(mask, sp, det, i_gen, N, banned, fullMatch)
use bitmasks
implicit none
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N)
integer, intent(in) :: i_gen, N, sp
logical, intent(inout) :: banned(mo_num)
logical, intent(out) :: fullMatch
integer :: i, j, na, nb, list(3), nt
integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2)
fullMatch = .false.
do i=1,N_int
negMask(i,1) = not(mask(i,1))
negMask(i,2) = not(mask(i,2))
end do
genl : do i=1, N
nt = 0
do j=1, N_int
myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1))
myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2))
nt += popcnt(myMask(j, 1)) + popcnt(myMask(j, 2))
end do
if(nt > 3) cycle
if(nt <= 2 .and. i < i_gen) then
fullMatch = .true.
return
end if
call bitstring_to_list(myMask(1,sp), list(1), na, N_int)
if(nt == 3 .and. i < i_gen) then
do j=1,na
banned(list(j)) = .true.
end do
else if(nt == 1 .and. na == 1) then
banned(list(1)) = .true.
end if
end do genl
end subroutine
subroutine splash_p(mask, sp, det, coefs, N_sel, bannedOrb, vect)
use bitmasks
implicit none
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int,2,N_sel)
double precision, intent(in) :: coefs(N_states, N_sel)
integer, intent(in) :: sp, N_sel
logical, intent(inout) :: bannedOrb(mo_num)
double precision, intent(inout) :: vect(N_states, mo_num)
integer :: i, j, h(0:2,2), p(0:3,2), nt
integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
integer(bit_kind) :: phasemask(N_int, 2)
do i=1,N_int
negMask(i,1) = not(mask(i,1))
negMask(i,2) = not(mask(i,2))
end do
do i=1, N_sel
nt = 0
do j=1,N_int
mobMask(j,1) = iand(negMask(j,1), det(j,1,i))
mobMask(j,2) = iand(negMask(j,2), det(j,2,i))
nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
end do
if(nt > 3) cycle
do j=1,N_int
perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
end do
call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int)
call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int)
call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int)
call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int)
call get_mask_phase(psi_det_sorted(1,1,i), phasemask, N_int)
if(nt == 3) then
call get_m2(det(1,1,i), phasemask, bannedOrb, vect, mask, h, p, sp, coefs(1, i))
else if(nt == 2) then
call get_m1(det(1,1,i), phasemask, bannedOrb, vect, mask, h, p, sp, coefs(1, i))
else
call get_m0(det(1,1,i), phasemask, bannedOrb, vect, mask, h, p, sp, coefs(1, i))
end if
end do
end subroutine
subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int, 2)
logical, intent(in) :: bannedOrb(mo_num)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: vect(N_states, mo_num)
integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
integer :: i, j, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti
double precision :: hij
double precision, external :: get_phase_bi, mo_two_e_integral
integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer, parameter :: turn2(2) = (/2,1/)
if(h(0,sp) == 2) then
h1 = h(1, sp)
h2 = h(2, sp)
do i=1,3
puti = p(i, sp)
if(bannedOrb(puti)) cycle
p1 = p(turn3_2(1,i), sp)
p2 = p(turn3_2(2,i), sp)
hij = mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2, p1, h1, h2)
hij *= get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2)
vect(:, puti) += hij * coefs
end do
else if(h(0,sp) == 1) then
sfix = turn2(sp)
hfix = h(1,sfix)
pfix = p(1,sfix)
hmob = h(1,sp)
do j=1,2
puti = p(j, sp)
if(bannedOrb(puti)) cycle
pmob = p(turn2(j), sp)
hij = mo_two_e_integral(pfix, pmob, hfix, hmob)
hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix)
vect(:, puti) += hij * coefs
end do
else
puti = p(1,sp)
if(.not. bannedOrb(puti)) then
sfix = turn2(sp)
p1 = p(1,sfix)
p2 = p(2,sfix)
h1 = h(1,sfix)
h2 = h(2,sfix)
hij = (mo_two_e_integral(p1,p2,h1,h2) - mo_two_e_integral(p2,p1,h1,h2))
hij *= get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2)
vect(:, puti) += hij * coefs
end if
end if
end subroutine
subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int, 2)
logical, intent(in) :: bannedOrb(mo_num)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: vect(N_states, mo_num)
integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
integer :: i, hole, p1, p2, sh
logical :: ok, lbanned(mo_num)
integer(bit_kind) :: det(N_int, 2)
double precision :: hij
double precision, external :: get_phase_bi,mo_two_e_integral
lbanned = bannedOrb
sh = 1
if(h(0,2) == 1) sh = 2
hole = h(1, sh)
lbanned(p(1,sp)) = .true.
if(p(0,sp) == 2) lbanned(p(2,sp)) = .true.
!print *, "SPm1", sp, sh
p1 = p(1, sp)
if(sp == sh) then
p2 = p(2, sp)
lbanned(p2) = .true.
do i=1,hole-1
if(lbanned(i)) cycle
hij = (mo_two_e_integral(p1, p2, i, hole) - mo_two_e_integral(p2, p1, i, hole))
hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2)
vect(:,i) += hij * coefs
end do
do i=hole+1,mo_num
if(lbanned(i)) cycle
hij = (mo_two_e_integral(p1, p2, hole, i) - mo_two_e_integral(p2, p1, hole, i))
hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2)
vect(:,i) += hij * coefs
end do
call apply_particle(mask, sp, p2, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
vect(:, p2) += hij * coefs
else
p2 = p(1, sh)
do i=1,mo_num
if(lbanned(i)) cycle
hij = mo_two_e_integral(p1, p2, i, hole)
hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2)
vect(:,i) += hij * coefs
end do
end if
call apply_particle(mask, sp, p1, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
vect(:, p1) += hij * coefs
end subroutine
subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int, 2)
logical, intent(in) :: bannedOrb(mo_num)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: vect(N_states, mo_num)
integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
integer :: i
logical :: ok, lbanned(mo_num)
integer(bit_kind) :: det(N_int, 2)
double precision :: hij
lbanned = bannedOrb
lbanned(p(1,sp)) = .true.
do i=1,mo_num
if(lbanned(i)) cycle
call apply_particle(mask, sp, i, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
vect(:, i) += hij * coefs
end do
end subroutine
!
!subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf)
! use bitmasks
! use selection_types
! implicit none
!
! integer, intent(in) :: i_generator, sp, h1
! double precision, intent(in) :: vect(N_states, mo_num)
! logical, intent(in) :: bannedOrb(mo_num)
! double precision, intent(in) :: fock_diag_tmp(mo_num)
! double precision, intent(in) :: E0(N_states)
! double precision, intent(inout) :: pt2(N_states)
! type(selection_buffer), intent(inout) :: buf
! logical :: ok
! integer :: s1, s2, p1, p2, ib, istate
! integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
! double precision :: e_pert, delta_E, val, Hii, max_e_pert, tmp
! double precision, external :: diag_H_mat_elem_fock
!
!
! call apply_hole(psi_det_generators(1,1,i_generator), sp, h1, mask, ok, N_int)
!
! do p1=1,mo_num
! if(bannedOrb(p1)) cycle
! if(vect(1, p1) == 0d0) cycle
! call apply_particle(mask, sp, p1, det, ok, N_int)
!
!
! Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
! max_e_pert = 0d0
!
! do istate=1,N_states
! val = vect(istate, p1) + vect(istate, p1)
! delta_E = E0(istate) - Hii
! tmp = dsqrt(delta_E * delta_E + val * val)
! if (delta_E < 0.d0) then
! tmp = -tmp
! endif
! e_pert = 0.5d0 * ( tmp - delta_E)
! pt2(istate) += e_pert
! if(dabs(e_pert) > dabs(max_e_pert)) max_e_pert = e_pert
! end do
!
! if(dabs(max_e_pert) > buf%mini) call add_to_selection_buffer(buf, det, max_e_pert)
! end do
!end subroutine
!

5
src/cipsi_tc_bi_ortho/selection.irp.f
View File

@ -868,7 +868,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
! <det|H(j)|psi_0> and transpose
! -------------------------------------------
! call htilde_mu_mat_bi_ortho_tot(det, det, N_int, Hii)
double precision :: hmono, htwoe, hthree
call diag_htilde_mu_mat_fock_bi_ortho(N_int, det, hmono, htwoe, hthree, hii)
do istate = 1,N_states
@ -878,8 +877,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
psi_h_alpha = 0.d0
alpha_h_psi = 0.d0
do iii = 1, N_det_selectors
call htilde_mu_mat_bi_ortho_tot(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
call htilde_mu_mat_bi_ortho_tot(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
call htilde_mu_mat_bi_ortho_tot_slow(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
call htilde_mu_mat_bi_ortho_tot_slow(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
call get_excitation_degree(psi_selectors(1,1,iii), det,degree,N_int)
if(degree == 0)then
print*,'problem !!!'

19
src/cosgtos_ao_int/EZFIO.cfg
View File

@ -1,19 +0,0 @@
[ao_expoim_cosgtos]
type: double precision
doc: imag part for Exponents for each primitive of each cosGTOs |AO|
size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
interface: ezfio, provider
[use_cosgtos]
type: logical
doc: If true, use cosgtos for AO integrals
interface: ezfio,provider,ocaml
default: False
[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

2
src/cosgtos_ao_int/NEED
View File

@ -1,2 +0,0 @@
ezfio_files
ao_basis

4
src/cosgtos_ao_int/README.rst
View File

@ -1,4 +0,0 @@
==============
cosgtos_ao_int
==============

7
src/cosgtos_ao_int/cosgtos_ao_int.irp.f
View File

@ -1,7 +0,0 @@
program cosgtos_ao_int
implicit none
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
print *, 'Hello world'
end

5
src/davidson/davidson_parallel.irp.f
View File

@ -545,11 +545,6 @@ end
integer function zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id)
use f77_zmq
implicit none

28
src/ezfio_files/00.create.bats
View File

@ -23,6 +23,34 @@ function run {
qp set mo_two_e_ints io_mo_two_e_integrals "Write"
}
@test "H2_1" {
run h2_1.xyz 1 0 cc-pvdz
}
@test "H2_3" {
run h2_3.xyz 3 0 cc-pvdz
}
@test "H3_2" {
run h3_2.xyz 2 0 cc-pvdz
}
@test "H3_4" {
run h3_4.xyz 4 0 cc-pvdz
}
@test "H4_1" {
run h4_1.xyz 1 0 cc-pvdz
}
@test "H4_3" {
run h4_3.xyz 3 0 cc-pvdz
}
@test "H4_5" {
run h4_5.xyz 5 0 cc-pvdz
}
@test "B-B" {
qp set_file b2_stretched.ezfio

115
src/fci/40.fci.bats
View File

@ -10,8 +10,8 @@ function run() {
qp set perturbation do_pt2 False
qp set determinants n_det_max 8000
qp set determinants n_states 1
qp set davidson threshold_davidson 1.e-10
qp set davidson n_states_diag 8
qp set davidson_keywords threshold_davidson 1.e-10
qp set davidson_keywords n_states_diag 8
qp run fci
energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
eq $energy1 $1 $thresh
@ -24,99 +24,134 @@ function run_stoch() {
qp set perturbation do_pt2 True
qp set determinants n_det_max $3
qp set determinants n_states 1
qp set davidson threshold_davidson 1.e-10
qp set davidson n_states_diag 1
qp set davidson_keywords threshold_davidson 1.e-10
qp set davidson_keywords n_states_diag 1
qp run fci
energy1="$(ezfio get fci energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
eq $energy1 $1 $thresh
}
@test "B-B" {
@test "H2_1" { # 1s
qp set_file h2_1.ezfio
qp set perturbation pt2_max 0.
run_stoch -1.06415255 1.e-8 10000
}
@test "H2_3" { # 1s
qp set_file h2_3.ezfio
qp set perturbation pt2_max 0.
run_stoch -0.96029881 1.e-8 10000
}
@test "H3_2" { # 3s
qp set_file h3_2.ezfio
qp set perturbation pt2_max 0.
run_stoch -1.61003132 1.e-8 10000
}
@test "H3_4" { # 2s
qp set_file h3_4.ezfio
qp set perturbation pt2_max 0.
run_stoch -1.02434843 1.e-8 10000
}
@test "H4_1" { # 13s
qp set_file h4_1.ezfio
qp set perturbation pt2_max 0.
run_stoch -2.01675062 1.e-8 10000
}
@test "H4_3" { # 10s
qp set_file h4_3.ezfio
qp set perturbation pt2_max 0.
run_stoch -1.95927626 1.e-8 10000
}
@test "H4_5" { # 3s
qp set_file h4_5.ezfio
qp set perturbation pt2_max 0.
run_stoch -1.25852765 1.e-8 10000
}
@test "B-B" { # 10s
qp set_file b2_stretched.ezfio
qp set determinants n_det_max 10000
qp set_frozen_core
run_stoch -49.14103054419 3.e-4 10000
}
@test "F2" { # 4.07m
[[ -n $TRAVIS ]] && skip
qp set_file f2.ezfio
qp set_frozen_core
run_stoch -199.304922384814 3.e-3 100000
}
@test "NH3" { # 10.6657s
@test "NH3" { # 8s
qp set_file nh3.ezfio
qp set_mo_class --core="[1-4]" --act="[5-72]"
run -56.244753429144986 3.e-4 100000
}
@test "DHNO" { # 11.4721s
@test "DHNO" { # 8s
qp set_file dhno.ezfio
qp set_mo_class --core="[1-7]" --act="[8-64]"
run -130.459020029816 3.e-4 100000
run -130.466208113547 3.e-4 100000
}
@test "HCO" { # 12.2868s
@test "HCO" { # 32s
qp set_file hco.ezfio
run -113.393356604085 1.e-3 100000
run -113.395751656985 1.e-3 100000
}
@test "H2O2" { # 12.9214s
@test "H2O2" { # 21s
qp set_file h2o2.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
run -151.005848404095 1.e-3 100000
}
@test "HBO" { # 13.3144s
@test "HBO" { # 18s
[[ -n $TRAVIS ]] && skip
qp set_file hbo.ezfio
run -100.213 1.5e-3 100000
run -100.214 1.5e-3 100000
}
@test "H2O" { # 11.3727s
@test "H2O" { # 16s
[[ -n $TRAVIS ]] && skip
qp set_file h2o.ezfio
run -76.2361605151999 5.e-4 100000
run -76.238051555276 5.e-4 100000
}
@test "ClO" { # 13.3755s
@test "ClO" { # 47s
[[ -n $TRAVIS ]] && skip
qp set_file clo.ezfio
run -534.546453546852 1.e-3 100000
run -534.548529710256 1.e-3 100000
}
@test "SO" { # 13.4952s
@test "SO" { # 23s
[[ -n $TRAVIS ]] && skip
qp set_file so.ezfio
run -26.015 3.e-3 100000
}
@test "H2S" { # 13.6745s
@test "H2S" { # 37s
[[ -n $TRAVIS ]] && skip
qp set_file h2s.ezfio
run -398.859577605891 5.e-4 100000
run -398.864853669111 5.e-4 100000
}
@test "OH" { # 13.865s
@test "OH" { # 12s
[[ -n $TRAVIS ]] && skip
qp set_file oh.ezfio
run -75.6121856748294 3.e-4 100000
run -75.615 1.5e-3 100000
}
@test "SiH2_3B1" { # 13.938ss
@test "SiH2_3B1" { # 10s
[[ -n $TRAVIS ]] && skip
qp set_file sih2_3b1.ezfio
run -290.0175411299477 3.e-4 100000
run -290.0206626734517 3.e-4 100000
}
@test "H3COH" { # 14.7299s
@test "H3COH" { # 33s
[[ -n $TRAVIS ]] && skip
qp set_file h3coh.ezfio
run -115.205632960026 1.e-3 100000
run -115.206784386204 1.e-3 100000
}
@test "SiH3" { # 15.99s
@test "SiH3" { # 15s
[[ -n $TRAVIS ]] && skip
qp set_file sih3.ezfio
run -5.572 1.e-3 100000
@ -132,7 +167,7 @@ function run_stoch() {
@test "ClF" { # 16.8864s
[[ -n $TRAVIS ]] && skip
qp set_file clf.ezfio
run -559.169748890031 1.5e-3 100000
run -559.174371468224 1.5e-3 100000
}
@test "SO2" { # 17.5645s
@ -170,12 +205,11 @@ function run_stoch() {
run -187.970184372047 1.6e-3 100000
}
@test "[Cu(NH3)4]2+" { # 25.0417s
[[ -n $TRAVIS ]] && skip
qp set_file cu_nh3_4_2plus.ezfio
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
run -1862.9869374387192 3.e-04 100000
run -1862.98320066637 3.e-04 100000
}
@test "HCN" { # 20.3273s
@ -185,3 +219,10 @@ function run_stoch() {
run -93.078 2.e-3 100000
}
@test "F2" { # 4.07m
[[ -n $TRAVIS ]] && skip
qp set_file f2.ezfio
qp set_frozen_core
run_stoch -199.304922384814 3.e-3 100000
}

2
src/fci_tc_bi/diagonalize_ci.irp.f
View File

@ -39,7 +39,7 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
write(*,'(A28,X,I10,X,100(F16.8,X))')'Ndet,E,E+PT2,E+RPT2,|PT2|=',ndet,E_tc ,E_tc + pt2_tmp/norm,E_tc + rpt2_tmp/norm,abs_pt2
print*,'*****'
endif
psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states)
psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states) - nuclear_repulsion
psi_s2(1:N_states) = s2_eigvec_tc_bi_orth(1:N_states)
E_tc = eigval_right_tc_bi_orth(1)

17
src/fci_tc_bi/fci_tc_bi_ortho.irp.f
View File

@ -54,14 +54,18 @@ subroutine run_cipsi_tc
implicit none
if (.not.is_zmq_slave) then
if (.not. is_zmq_slave) then
PROVIDE psi_det psi_coef mo_bi_ortho_tc_two_e mo_bi_ortho_tc_one_e
if(elec_alpha_num+elec_beta_num.ge.3)then
if(elec_alpha_num+elec_beta_num .ge. 3) then
if(three_body_h_tc)then
call provide_all_three_ints_bi_ortho
call provide_all_three_ints_bi_ortho()
endif
endif
! ---
FREE int2_grad1_u12_bimo_transp int2_grad1_u12_ao_transp
write(json_unit,json_array_open_fmt) 'fci_tc'
if (do_pt2) then
@ -76,13 +80,16 @@ subroutine run_cipsi_tc
call json_close
else
PROVIDE mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e pt2_min_parallel_tasks
if(elec_alpha_num+elec_beta_num.ge.3)then
if(three_body_h_tc)then
call provide_all_three_ints_bi_ortho
endif
endif
! ---
FREE int2_grad1_u12_bimo_transp int2_grad1_u12_ao_transp
call run_slave_cipsi

32
src/hartree_fock/10.hf.bats
View File

@ -43,11 +43,39 @@ python write_pt_charges.py ${EZFIO}
qp set nuclei point_charges True
qp run scf | tee ${EZFIO}.pt_charges.out
energy="$(ezfio get hartree_fock energy)"
good=-92.76613324421798
good=-92.79920682236470
eq $energy $good $thresh
rm -rf $EZFIO
}
@test "H2_1" { # 1s
run h2_1.ezfio -1.005924963288527
}
@test "H2_3" { # 1s
run h2_3.ezfio -0.9591011604845440
}
@test "H3_2" { # 1s
run h3_2.ezfio -1.558273529860488
}
@test "H3_4" { # 1s
run h3_4.ezfio -1.0158684760025190
}
@test "H4_1" { # 1s
run h4_1.ezfio -1.932022805374405
}
@test "H4_3" { # 1s
run h4_3.ezfio -1.8948449927787350
}
@test "H4_5" { # 1s
run h4_5.ezfio -1.2408338805496990
}
@test "point charges" {
run_pt_charges
}
@ -56,6 +84,8 @@ rm -rf $EZFIO
run hcn.ezfio -92.88717500035233
}
@test "B-B" { # 3s
run b2_stretched.ezfio -48.9950585434279
}

141
src/mo_optimization/my_providers.irp.f
View File

@ -1,141 +0,0 @@
! Dimensions of MOs
BEGIN_PROVIDER [ integer, n_mo_dim ]
implicit none
BEGIN_DOC
! Number of different pairs (i,j) of MOs we can build,
! with i>j
END_DOC
n_mo_dim = mo_num*(mo_num-1)/2
END_PROVIDER
BEGIN_PROVIDER [ integer, n_mo_dim_core ]
implicit none
BEGIN_DOC
! Number of different pairs (i,j) of core MOs we can build,
! with i>j
END_DOC
n_mo_dim_core = dim_list_core_orb*(dim_list_core_orb-1)/2
END_PROVIDER
BEGIN_PROVIDER [ integer, n_mo_dim_act ]
implicit none
BEGIN_DOC
! Number of different pairs (i,j) of active MOs we can build,
! with i>j
END_DOC
n_mo_dim_act = dim_list_act_orb*(dim_list_act_orb-1)/2
END_PROVIDER
BEGIN_PROVIDER [ integer, n_mo_dim_inact ]
implicit none
BEGIN_DOC
! Number of different pairs (i,j) of inactive MOs we can build,
! with i>j
END_DOC
n_mo_dim_inact = dim_list_inact_orb*(dim_list_inact_orb-1)/2
END_PROVIDER
BEGIN_PROVIDER [ integer, n_mo_dim_virt ]
implicit none
BEGIN_DOC
! Number of different pairs (i,j) of virtual MOs we can build,
! with i>j
END_DOC
n_mo_dim_virt = dim_list_virt_orb*(dim_list_virt_orb-1)/2
END_PROVIDER
! Energies/criterions
BEGIN_PROVIDER [ double precision, my_st_av_energy ]
implicit none
BEGIN_DOC
! State average CI energy
END_DOC
!call update_st_av_ci_energy(my_st_av_energy)
call state_average_energy(my_st_av_energy)
END_PROVIDER
! With all the MOs
BEGIN_PROVIDER [ double precision, my_gradient_opt, (n_mo_dim) ]
&BEGIN_PROVIDER [ double precision, my_CC1_opt ]
implicit none
BEGIN_DOC
! - Gradient of the energy with respect to the MO rotations, for all the MOs.
! - Maximal element of the gradient in absolute value
END_DOC
double precision :: norm_grad
PROVIDE mo_two_e_integrals_in_map
call gradient_opt(n_mo_dim, my_gradient_opt, my_CC1_opt, norm_grad)
END_PROVIDER
BEGIN_PROVIDER [ double precision, my_hessian_opt, (n_mo_dim, n_mo_dim) ]
implicit none
BEGIN_DOC
! - Gradient of the energy with respect to the MO rotations, for all the MOs.
! - Maximal element of the gradient in absolute value
END_DOC
double precision, allocatable :: h_f(:,:,:,:)
PROVIDE mo_two_e_integrals_in_map
allocate(h_f(mo_num, mo_num, mo_num, mo_num))
call hessian_list_opt(n_mo_dim, my_hessian_opt, h_f)
END_PROVIDER
! With the list of active MOs
! Can be generalized to any mo_class by changing the list/dimension
BEGIN_PROVIDER [ double precision, my_gradient_list_opt, (n_mo_dim_act) ]
&BEGIN_PROVIDER [ double precision, my_CC2_opt ]
implicit none
BEGIN_DOC
! - Gradient of the energy with respect to the MO rotations, only for the active MOs !
! - Maximal element of the gradient in absolute value
END_DOC
double precision :: norm_grad
PROVIDE mo_two_e_integrals_in_map !one_e_dm_mo two_e_dm_mo mo_one_e_integrals
call gradient_list_opt(n_mo_dim_act, dim_list_act_orb, list_act, my_gradient_list_opt, my_CC2_opt, norm_grad)
END_PROVIDER
BEGIN_PROVIDER [ double precision, my_hessian_list_opt, (n_mo_dim_act, n_mo_dim_act) ]
implicit none
BEGIN_DOC
! - Gradient of the energy with respect to the MO rotations, only for the active MOs !
! - Maximal element of the gradient in absolute value
END_DOC
double precision, allocatable :: h_f(:,:,:,:)
PROVIDE mo_two_e_integrals_in_map
allocate(h_f(dim_list_act_orb, dim_list_act_orb, dim_list_act_orb, dim_list_act_orb))
call hessian_list_opt(n_mo_dim_act, dim_list_act_orb, list_act, my_hessian_list_opt, h_f)
END_PROVIDER

33
src/mo_two_e_ints/cholesky.irp.f
View File

@ -6,11 +6,44 @@ BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_ao_num
integer :: k
call set_multiple_levels_omp(.False.)
print *, 'AO->MO Transformation of Cholesky vectors'
!$OMP PARALLEL DO PRIVATE(k)
do k=1,cholesky_ao_num
call ao_to_mo(cholesky_ao(1,1,k),ao_num,cholesky_mo(1,1,k),mo_num)
enddo
!$OMP END PARALLEL DO
print *, ''
END_PROVIDER
BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_ao_num, mo_num, mo_num) ]
implicit none
BEGIN_DOC
! Cholesky vectors in MO basis
END_DOC
integer :: i,j,k
double precision, allocatable :: buffer(:,:)
print *, 'AO->MO Transformation of Cholesky vectors .'
call set_multiple_levels_omp(.False.)
!$OMP PARALLEL PRIVATE(i,j,k,buffer)
allocate(buffer(mo_num,mo_num))
!$OMP DO SCHEDULE(static)
do k=1,cholesky_ao_num
call ao_to_mo(cholesky_ao(1,1,k),ao_num,buffer,mo_num)
do j=1,mo_num
do i=1,mo_num
cholesky_mo_transp(k,i,j) = buffer(i,j)
enddo
enddo
enddo
!$OMP END DO
deallocate(buffer)
!$OMP END PARALLEL
print *, ''
END_PROVIDER

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

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

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

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

21
src/non_h_ints_mu/grad_squared.irp.f
View File

@ -231,6 +231,7 @@ BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_g
call wall_time(time0)
PROVIDE j1b_type
PROVIDE int2_grad1u2_grad2u2_j1b2
do ipoint = 1, n_points_final_grid
tmp1 = v_1b(ipoint)
@ -242,6 +243,8 @@ BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_g
enddo
enddo
FREE int2_grad1u2_grad2u2_j1b2
!if(j1b_type .eq. 0) then
! grad12_j12 = 0.d0
! do ipoint = 1, n_points_final_grid
@ -262,6 +265,7 @@ BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_g
call wall_time(time1)
print*, ' Wall time for grad12_j12 = ', time1 - time0
call print_memory_usage()
END_PROVIDER
@ -278,6 +282,9 @@ BEGIN_PROVIDER [double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_g
print*, ' providing u12sq_j1bsq ...'
call wall_time(time0)
! do not free here
PROVIDE int2_u2_j1b2
do ipoint = 1, n_points_final_grid
tmp_x = v_1b_grad(1,ipoint)
tmp_y = v_1b_grad(2,ipoint)
@ -292,6 +299,7 @@ BEGIN_PROVIDER [double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_g
call wall_time(time1)
print*, ' Wall time for u12sq_j1bsq = ', time1 - time0
call print_memory_usage()
END_PROVIDER
@ -310,6 +318,9 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num,
print*, ' providing u12_grad1_u12_j1b_grad1_j1b ...'
call wall_time(time0)
PROVIDE int2_u_grad1u_j1b2
PROVIDE int2_u_grad1u_x_j1b2
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
@ -340,14 +351,17 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num,
enddo
enddo
FREE int2_u_grad1u_j1b2
FREE int2_u_grad1u_x_j1b2
call wall_time(time1)
print*, ' Wall time for u12_grad1_u12_j1b_grad1_j1b = ', time1 - time0
call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
@ -401,6 +415,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
, int2_grad1_u12_square_ao(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
, 0.d0, tc_grad_square_ao, ao_num*ao_num)
FREE int2_grad1_u12_square_ao
! ---
if(((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) .and. use_ipp) then
@ -442,6 +458,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, int2_u2_j1b2(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
, 1.d0, tc_grad_square_ao, ao_num*ao_num)
FREE int2_u2_j1b2
endif
! ---
@ -478,6 +496,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
call wall_time(time1)
print*, ' Wall time for tc_grad_square_ao = ', time1 - time0
call print_memory_usage()
END_PROVIDER

8
src/non_h_ints_mu/j12_nucl_utils.irp.f
View File

@ -35,7 +35,7 @@ BEGIN_PROVIDER [ double precision, v_1b, (n_points_final_grid)]
elseif(j1b_type .eq. 4) then
! v(r) = 1 - \sum_{a} \exp(-\alpha_a (r - r_a)^2)
! v(r) = 1 - \sum_{a} \beta_a \exp(-\alpha_a (r - r_a)^2)
do ipoint = 1, n_points_final_grid
@ -51,7 +51,7 @@ BEGIN_PROVIDER [ double precision, v_1b, (n_points_final_grid)]
dz = z - nucl_coord(j,3)
d = dx*dx + dy*dy + dz*dz
fact_r = fact_r - dexp(-a*d)
fact_r = fact_r - j1b_pen_coef(j) * dexp(-a*d)
enddo
v_1b(ipoint) = fact_r
@ -125,7 +125,7 @@ BEGIN_PROVIDER [double precision, v_1b_grad, (3, n_points_final_grid)]
elseif(j1b_type .eq. 4) then
! v(r) = 1 - \sum_{a} \exp(-\alpha_a (r - r_a)^2)
! v(r) = 1 - \sum_{a} \beta_a \exp(-\alpha_a (r - r_a)^2)
do ipoint = 1, n_points_final_grid
@ -144,7 +144,7 @@ BEGIN_PROVIDER [double precision, v_1b_grad, (3, n_points_final_grid)]
r2 = dx*dx + dy*dy + dz*dz
a = j1b_pen(j)
e = a * dexp(-a * r2)
e = a * j1b_pen_coef(j) * dexp(-a * r2)
ax_der += e * dx
ay_der += e * dy

173
src/non_h_ints_mu/jast_deriv.irp.f
View File

@ -187,6 +187,19 @@ end function j12_mu
subroutine grad1_j12_mu(r1, r2, grad)
BEGIN_DOC
! gradient of j(mu(r1,r2),r12) form of jastrow.
!
! if mu(r1,r2) = cst ---> j1b_type < 200 and
!
! d/dx1 j(mu,r12) = 0.5 * (1 - erf(mu *r12))/r12 * (x1 - x2)
!
! if mu(r1,r2) /= cst ---> 200 < j1b_type < 300 and
!
! d/dx1 j(mu(r1,r2),r12) = exp(-(mu(r1,r2)*r12)**2) /(2 *sqrt(pi) * mu(r1,r2)**2 ) d/dx1 mu(r1,r2)
!
! + 0.5 * (1 - erf(mu(r1,r2) *r12))/r12 * (x1 - x2)
END_DOC
include 'constants.include.F'
implicit none
@ -283,7 +296,7 @@ double precision function j1b_nucl(r)
d = ( (r(1) - nucl_coord(i,1)) * (r(1) - nucl_coord(i,1)) &
+ (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) &
+ (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) )
j1b_nucl = j1b_nucl - dexp(-a*d)
j1b_nucl = j1b_nucl - j1b_pen_coef(i) * dexp(-a*d)
enddo
elseif((j1b_type .eq. 5) .or. (j1b_type .eq. 105)) then
@ -350,7 +363,7 @@ double precision function j1b_nucl_square(r)
d = ( (r(1) - nucl_coord(i,1)) * (r(1) - nucl_coord(i,1)) &
+ (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) &
+ (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) )
j1b_nucl_square = j1b_nucl_square - dexp(-a*d)
j1b_nucl_square = j1b_nucl_square - j1b_pen_coef(i) * dexp(-a*d)
enddo
j1b_nucl_square = j1b_nucl_square * j1b_nucl_square
@ -462,7 +475,7 @@ subroutine grad1_j1b_nucl(r, grad)
y = r(2) - nucl_coord(i,2)
z = r(3) - nucl_coord(i,3)
d = x*x + y*y + z*z
e = a * dexp(-a*d)
e = a * j1b_pen_coef(i) * dexp(-a*d)
fact_x += e * x
fact_y += e * y
@ -515,6 +528,9 @@ subroutine mu_r_val_and_grad(r1, r2, mu_val, mu_der)
double precision :: r(3)
double precision :: dm_a(1), dm_b(1), grad_dm_a(3,1), grad_dm_b(3,1)
double precision :: dm_tot, tmp1, tmp2, tmp3
double precision :: rho1, grad_rho1(3),rho2,rho_tot,inv_rho_tot
double precision :: f_rho1, f_rho2, d_drho_f_rho1
double precision :: d_dx1_f_rho1(3),d_dx_rho_f_rho(3),nume
if(j1b_type .eq. 200) then
@ -578,8 +594,84 @@ subroutine mu_r_val_and_grad(r1, r2, mu_val, mu_der)
mu_der(2) = tmp3 * (grad_dm_a(2,1) + grad_dm_b(2,1))
mu_der(3) = tmp3 * (grad_dm_a(3,1) + grad_dm_b(3,1))
else
elseif(j1b_type .eq. 202) then
! mu(r1,r2) = {rho(r1) f[rho(r1)] + rho(r2) f[rho(r2)]} / RHO
!
! RHO = rho(r1) + rho(r2)
!
! f[rho] = alpha rho^beta + mu0 exp(-rho)
!
! d/dx1 mu(r1,r2) = 1/RHO^2 * {RHO * d/dx1 (rho(r1) f[rho(r1)])
! - d/dx1 rho(r1) * [rho(r1) f[rho(r1)] + rho(r2) f[rho(r2)]] }
!
! d/dx1 f[rho(r1)] = [0.5 alpha / sqrt(rho(r1)) - mu0 exp(-rho(r1))] (d rho(r1) / dx1)
!
! d/dx1 (rho(r1) f[rho(r1)] = rho(r1) * d/dx1 f[rho(r1)] + f[rho(r1)] * d/dx1 rho(r1)
!!!!!!!!! rho1,rho2,rho1+rho2
call get_all_rho_grad_rho(r1,r2,rho1,rho2,grad_rho1)
rho_tot = rho1 + rho2
if(rho_tot.lt.1.d-10)rho_tot = 1.d-10
inv_rho_tot = 1.d0/rho_tot
! f(rho) = mu_r_ct * rho**beta_rho_power + mu_erf * exp(-rho)
call get_all_f_rho(rho1,rho2,mu_r_ct,mu_erf,beta_rho_power,f_rho1,d_drho_f_rho1,f_rho2)
d_dx1_f_rho1(1:3) = d_drho_f_rho1 * grad_rho1(1:3)
d_dx_rho_f_rho(1:3) = rho1 * d_dx1_f_rho1(1:3) + f_rho1 * grad_rho1(1:3)
nume = rho1 * f_rho1 + rho2 * f_rho2
mu_val = nume * inv_rho_tot
mu_der(1:3) = inv_rho_tot*inv_rho_tot * (rho_tot * d_dx_rho_f_rho(1:3) - grad_rho1(1:3) * nume)
elseif(j1b_type .eq. 203) then
! mu(r1,r2) = {rho(r1) f[rho(r1)] + rho(r2) f[rho(r2)]} / RHO
!
! RHO = rho(r1) + rho(r2)
!
! f[rho] = alpha rho^beta + mu0
!
! d/dx1 mu(r1,r2) = 1/RHO^2 * {RHO * d/dx1 (rho(r1) f[rho(r1)])
! - d/dx1 rho(r1) * [rho(r1) f[rho(r1)] + rho(r2) f[rho(r2)]] }
!
! d/dx1 f[rho(r1)] = [0.5 alpha / sqrt(rho(r1)) ] (d rho(r1) / dx1)
!
! d/dx1 (rho(r1) f[rho(r1)] = rho(r1) * d/dx1 f[rho(r1)] + f[rho(r1)] * d/dx1 rho(r1)
!!!!!!!!! rho1,rho2,rho1+rho2
call get_all_rho_grad_rho(r1,r2,rho1,rho2,grad_rho1)
rho_tot = rho1 + rho2
if(rho_tot.lt.1.d-10)rho_tot = 1.d-10
inv_rho_tot = 1.d0/rho_tot
! f(rho) = mu_r_ct * rho**beta_rho_power + mu_erf
call get_all_f_rho_simple(rho1,rho2,mu_r_ct,mu_erf,beta_rho_power,f_rho1,d_drho_f_rho1,f_rho2)
d_dx1_f_rho1(1:3) = d_drho_f_rho1 * grad_rho1(1:3)
d_dx_rho_f_rho(1:3) = rho1 * d_dx1_f_rho1(1:3) + f_rho1 * grad_rho1(1:3)
nume = rho1 * f_rho1 + rho2 * f_rho2
mu_val = nume * inv_rho_tot
mu_der(1:3) = inv_rho_tot*inv_rho_tot * (rho_tot * d_dx_rho_f_rho(1:3) - grad_rho1(1:3) * nume)
elseif(j1b_type .eq. 204) then
! mu(r1,r2) = 1/2 * (f[rho(r1)] + f[rho(r2)]}
!
! f[rho] = alpha rho^beta + mu0
!
! d/dx1 mu(r1,r2) = 1/2 * d/dx1 (rho(r1) f[rho(r1)])
!
! d/dx1 f[rho(r1)] = [0.5 alpha / sqrt(rho(r1)) ] (d rho(r1) / dx1)
!
! d/dx1 (rho(r1) f[rho(r1)] = rho(r1) * d/dx1 f[rho(r1)] + f[rho(r1)] * d/dx1 rho(r1)
!!!!!!!!! rho1,rho2,rho1+rho2
call get_all_rho_grad_rho(r1,r2,rho1,rho2,grad_rho1)
rho_tot = rho1 + rho2
if(rho_tot.lt.1.d-10)rho_tot = 1.d-10
inv_rho_tot = 1.d0/rho_tot
! f(rho) = mu_r_ct * rho**beta_rho_power + mu_erf
call get_all_f_rho_simple(rho1,rho2,mu_r_ct,mu_erf,beta_rho_power,f_rho1,d_drho_f_rho1,f_rho2)
d_dx1_f_rho1(1:3) = d_drho_f_rho1 * grad_rho1(1:3)
d_dx_rho_f_rho(1:3) = rho1 * d_dx1_f_rho1(1:3) + f_rho1 * grad_rho1(1:3)
mu_val = 0.5d0 * ( f_rho1 + f_rho2)
mu_der(1:3) = d_dx_rho_f_rho(1:3)
else
print *, ' j1b_type = ', j1b_type, 'not implemented yet'
stop
@ -684,3 +776,76 @@ end function j12_mu_square
! ---
subroutine f_mu_and_deriv_mu(rho,alpha,mu0,beta,f_mu,d_drho_f_mu)
implicit none
BEGIN_DOC
! function giving mu as a function of rho
!
! f_mu = alpha * rho**beta + mu0 * exp(-rho)
!
! and its derivative with respect to rho d_drho_f_mu
END_DOC
double precision, intent(in) :: rho,alpha,mu0,beta
double precision, intent(out) :: f_mu,d_drho_f_mu
f_mu = alpha * (rho)**beta + mu0 * dexp(-rho)
d_drho_f_mu = alpha * beta * rho**(beta-1.d0) - mu0 * dexp(-rho)
end
subroutine get_all_rho_grad_rho(r1,r2,rho1,rho2,grad_rho1)
implicit none
BEGIN_DOC
! returns the density in r1,r2 and grad_rho at r1
END_DOC
double precision, intent(in) :: r1(3),r2(3)
double precision, intent(out):: grad_rho1(3),rho1,rho2
double precision :: dm_a(1), dm_b(1), grad_dm_a(3,1), grad_dm_b(3,1)
call density_and_grad_alpha_beta(r1, dm_a, dm_b, grad_dm_a, grad_dm_b)
rho1 = dm_a(1) + dm_b(1)
grad_rho1(1:3) = grad_dm_a(1:3,1) + grad_dm_b(1:3,1)
call density_and_grad_alpha_beta(r2, dm_a, dm_b, grad_dm_a, grad_dm_b)
rho2 = dm_a(1) + dm_b(1)
end
subroutine get_all_f_rho(rho1,rho2,alpha,mu0,beta,f_rho1,d_drho_f_rho1,f_rho2)
implicit none
BEGIN_DOC
! returns the values f(mu(r1)), f(mu(r2)) and d/drho(1) f(mu(r1))
END_DOC
double precision, intent(in) :: rho1,rho2,alpha,mu0,beta
double precision, intent(out):: f_rho1,d_drho_f_rho1,f_rho2
double precision :: tmp
call f_mu_and_deriv_mu(rho1,alpha,mu0,beta,f_rho1,d_drho_f_rho1)
call f_mu_and_deriv_mu(rho2,alpha,mu0,beta,f_rho2,tmp)
end
subroutine get_all_f_rho_simple(rho1,rho2,alpha,mu0,beta,f_rho1,d_drho_f_rho1,f_rho2)
implicit none
BEGIN_DOC
! returns the values f(mu(r1)), f(mu(r2)) and d/drho(1) f(mu(r1))
END_DOC
double precision, intent(in) :: rho1,rho2,alpha,mu0,beta
double precision, intent(out):: f_rho1,d_drho_f_rho1,f_rho2
double precision :: tmp
call f_mu_and_deriv_mu_simple(rho1,alpha,mu0,beta,f_rho1,d_drho_f_rho1)
call f_mu_and_deriv_mu_simple(rho2,alpha,mu0,beta,f_rho2,tmp)
end
subroutine f_mu_and_deriv_mu_simple(rho,alpha,mu0,beta,f_mu,d_drho_f_mu)
implicit none
BEGIN_DOC
! function giving mu as a function of rho
!
! f_mu = alpha * rho**beta + mu0
!
! and its derivative with respect to rho d_drho_f_mu
END_DOC
double precision, intent(in) :: rho,alpha,mu0,beta
double precision, intent(out) :: f_mu,d_drho_f_mu
f_mu = alpha * (rho)**beta + mu0
d_drho_f_mu = alpha * beta * rho**(beta-1.d0)
end

1
src/non_h_ints_mu/new_grad_tc.irp.f
View File

@ -284,6 +284,7 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
call wall_time(time1)
print*, ' Wall time for tc_grad_and_lapl_ao = ', time1 - time0
call print_memory_usage()
END_PROVIDER

33
src/non_h_ints_mu/plot_mu_of_r.irp.f Normal file
View File

@ -0,0 +1,33 @@
program plot_mu_of_r
implicit none
read_wf = .False.
touch read_wf
call routine_print
end
subroutine routine_print
implicit none
character*(128) :: output
integer :: i_unit_output,getUnitAndOpen
output=trim(ezfio_filename)//'.mu_of_r'
i_unit_output = getUnitAndOpen(output,'w')
integer :: ipoint,nx
double precision :: xmax,xmin,r(3),dx
double precision :: mu_val, mu_der(3),dm_a,dm_b,grad
xmax = 5.D0
xmin = -5.D0
nx = 10000
dx = (xmax - xmin)/dble(nx)
r = 0.d0
r(1) = xmin
do ipoint = 1, nx
call mu_r_val_and_grad(r, r, mu_val, mu_der)
call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
grad = mu_der(1)**2 + mu_der(2)**2 + mu_der(3)**2
grad = dsqrt(grad)
write(i_unit_output,'(100(F16.7,X))')r(1),mu_val,dm_a+dm_b,grad
r(1) += dx
enddo
end

8
src/non_h_ints_mu/tc_integ.irp.f
View File

@ -100,6 +100,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
!$OMP END DO
!$OMP END PARALLEL
FREE v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b x_v_ij_erf_rk_cst_mu_j1b
elseif(j1b_type .ge. 100) then
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
@ -176,6 +178,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
call wall_time(time1)
print*, ' wall time for int2_grad1_u12_ao =', time1-time0
call print_memory_usage()
END_PROVIDER
@ -242,6 +245,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
!$OMP END DO
!$OMP END PARALLEL
FREE u12sq_j1bsq grad12_j12
else
PROVIDE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12
@ -262,6 +267,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
!$OMP END DO
!$OMP END PARALLEL
FREE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12
endif
elseif(j1b_type .ge. 100) then
@ -324,6 +331,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
call wall_time(time1)
print*, ' wall time for int2_grad1_u12_square_ao =', time1-time0
call print_memory_usage()
END_PROVIDER

3
src/non_h_ints_mu/total_tc_int.irp.f
View File

@ -84,8 +84,11 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist, (ao_num, ao_num, ao_num, ao
enddo
endif
FREE tc_grad_square_ao tc_grad_and_lapl_ao ao_two_e_coul
call wall_time(wall1)
print *, ' wall time for ao_tc_int_chemist ', wall1 - wall0
call print_memory_usage()
END_PROVIDER

7
src/nuclei/nuclei.irp.f
View File

@ -206,7 +206,12 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
enddo
nuclear_repulsion *= 0.5d0
if(point_charges)then
nuclear_repulsion += pt_chrg_nuclei_interaction + pt_chrg_interaction
print*,'bear nuclear repulsion = ',nuclear_repulsion
print*,'adding the interaction between the nuclein and the point charges'
print*,'to the usual nuclear repulsion '
nuclear_repulsion += pt_chrg_nuclei_interaction
print*,'new nuclear repulsion = ',nuclear_repulsion
print*,'WARNING: we do not add the interaction between the point charges themselves'
endif
end if

3
src/nuclei/point_charges.irp.f
View File

@ -205,5 +205,8 @@ BEGIN_PROVIDER [ double precision, pt_chrg_nuclei_interaction]
enddo
print*,'Interaction between point charges and nuclei'
print*,'pt_chrg_nuclei_interaction = ',pt_chrg_nuclei_interaction
if(point_charges)then
provide pt_chrg_interaction
endif
END_PROVIDER

194
src/scf_utils/fock_matrix.irp.f
View File

@ -5,6 +5,90 @@
! Fock matrix on the MO basis.
! For open shells, the ROHF Fock Matrix is ::
!
! | Rcc | F^b | Fcv |
! |-----------------------|
! | F^b | Roo | F^a |
! |-----------------------|
! | Fcv | F^a | Rvv |
!
! C: Core, O: Open, V: Virtual
!
! Rcc = Acc Fcc^a + Bcc Fcc^b
! Roo = Aoo Foo^a + Boo Foo^b
! Rvv = Avv Fvv^a + Bvv Fvv^b
! Fcv = (F^a + F^b)/2
!
! F^a: Fock matrix alpha (MO), F^b: Fock matrix beta (MO)
! A,B: Coupling parameters
!
! J. Chem. Phys. 133, 141102 (2010), https://doi.org/10.1063/1.3503173
! Coupling parameters from J. Chem. Phys. 125, 204110 (2006); https://doi.org/10.1063/1.2393223.
! cc oo vv
! A -0.5 0.5 1.5
! B 1.5 0.5 -0.5
!
END_DOC
integer :: i,j,n
if (elec_alpha_num == elec_beta_num) then
Fock_matrix_mo = Fock_matrix_mo_alpha
else
! Core
do j = 1, elec_beta_num
! Core
do i = 1, elec_beta_num
fock_matrix_mo(i,j) = - 0.5d0 * fock_matrix_mo_alpha(i,j) &
+ 1.5d0 * fock_matrix_mo_beta(i,j)
enddo
! Open
do i = elec_beta_num+1, elec_alpha_num
fock_matrix_mo(i,j) = fock_matrix_mo_beta(i,j)
enddo
! Virtual
do i = elec_alpha_num+1, mo_num
fock_matrix_mo(i,j) = 0.5d0 * fock_matrix_mo_alpha(i,j) &
+ 0.5d0 * fock_matrix_mo_beta(i,j)
enddo
enddo
! Open
do j = elec_beta_num+1, elec_alpha_num
! Core
do i = 1, elec_beta_num
fock_matrix_mo(i,j) = fock_matrix_mo_beta(i,j)
enddo
! Open
do i = elec_beta_num+1, elec_alpha_num
fock_matrix_mo(i,j) = 0.5d0 * fock_matrix_mo_alpha(i,j) &
+ 0.5d0 * fock_matrix_mo_beta(i,j)
enddo
! Virtual
do i = elec_alpha_num+1, mo_num
fock_matrix_mo(i,j) = fock_matrix_mo_alpha(i,j)
enddo
enddo
! Virtual
do j = elec_alpha_num+1, mo_num
! Core
do i = 1, elec_beta_num
fock_matrix_mo(i,j) = 0.5d0 * fock_matrix_mo_alpha(i,j) &
+ 0.5d0 * fock_matrix_mo_beta(i,j)
enddo
! Open
do i = elec_beta_num+1, elec_alpha_num
fock_matrix_mo(i,j) = fock_matrix_mo_alpha(i,j)
enddo
! Virtual
do i = elec_alpha_num+1, mo_num
fock_matrix_mo(i,j) = 1.5d0 * fock_matrix_mo_alpha(i,j) &
- 0.5d0 * fock_matrix_mo_beta(i,j)
enddo
enddo
endif
! Old
! BEGIN_DOC
! Fock matrix on the MO basis.
! For open shells, the ROHF Fock Matrix is ::
!
! | F-K | F + K/2 | F |
! |---------------------------------|
! | F + K/2 | F | F - K/2 |
@ -16,64 +100,64 @@
!
! K = Fb - Fa
!
END_DOC
integer :: i,j,n
if (elec_alpha_num == elec_beta_num) then
Fock_matrix_mo = Fock_matrix_mo_alpha
else
! END_DOC
!integer :: i,j,n
!if (elec_alpha_num == elec_beta_num) then
! Fock_matrix_mo = Fock_matrix_mo_alpha
!else
do j=1,elec_beta_num
! F-K
do i=1,elec_beta_num !CC
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
- (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
! F+K/2
do i=elec_beta_num+1,elec_alpha_num !CA
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
+ 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
! F
do i=elec_alpha_num+1, mo_num !CV
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
enddo
enddo
! do j=1,elec_beta_num
! ! F-K
! do i=1,elec_beta_num !CC
! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
! - (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
! enddo
! ! F+K/2
! do i=elec_beta_num+1,elec_alpha_num !CA
! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
! + 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
! enddo
! ! F
! do i=elec_alpha_num+1, mo_num !CV
! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
! enddo
! enddo
do j=elec_beta_num+1,elec_alpha_num
! F+K/2
do i=1,elec_beta_num !AC
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
+ 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
! F
do i=elec_beta_num+1,elec_alpha_num !AA
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
enddo
! F-K/2
do i=elec_alpha_num+1, mo_num !AV
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
- 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
enddo
! do j=elec_beta_num+1,elec_alpha_num
! ! F+K/2
! do i=1,elec_beta_num !AC
! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
! + 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
! enddo
! ! F
! do i=elec_beta_num+1,elec_alpha_num !AA
! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
! enddo
! ! F-K/2
! do i=elec_alpha_num+1, mo_num !AV
! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
! - 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
! enddo
! enddo
do j=elec_alpha_num+1, mo_num
! F
do i=1,elec_beta_num !VC
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
enddo
! F-K/2
do i=elec_beta_num+1,elec_alpha_num !VA
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
- 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
! F+K
do i=elec_alpha_num+1,mo_num !VV
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j)) &
+ (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
enddo
enddo
! do j=elec_alpha_num+1, mo_num
! ! F
! do i=1,elec_beta_num !VC
! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
! enddo
! ! F-K/2
! do i=elec_beta_num+1,elec_alpha_num !VA
! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
! - 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
! enddo
! ! F+K
! do i=elec_alpha_num+1,mo_num !VV
! Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j)) &
! + (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
! enddo
! enddo
endif
!endif
do i = 1, mo_num
Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
@ -115,8 +199,6 @@
END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_mo_alpha, (mo_num,mo_num) ]
implicit none
BEGIN_DOC

34
src/tc_bi_ortho/31.tc_bi_ortho.bats
View File

@ -4,46 +4,50 @@ source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function get_e() {
grep "eigval_right_tc_bi_orth" $1 | cut -d '=' -f 2 | xargs
}
function run_Ne() {
qp set_file Ne_tc_scf
qp run cisd
qp run tc_bi_ortho | tee Ne_tc_scf.cisd_tc_bi_ortho.out
qp set_file Ne_tc_scf
qp run cisd
qp run tc_bi_ortho | tee Ne_tc_scf.cisd_tc_bi_ortho.out
eref=-128.77020441279302
energy="$(grep "eigval_right_tc_bi_orth =" Ne_tc_scf.cisd_tc_bi_ortho.out)"
energy=$(get_e Ne_tc_scf.cisd_tc_bi_ortho.out)
eq $energy $eref 1e-6
}
@test "Ne" {
run_Ne
run_Ne
}
function run_C() {
qp set_file C_tc_scf
qp run cisd
qp run tc_bi_ortho | tee C_tc_scf.cisd_tc_bi_ortho.out
qp set_file C_tc_scf
qp run cisd
qp run tc_bi_ortho | tee C_tc_scf.cisd_tc_bi_ortho.out
eref=-37.757536149952514
energy="$(grep "eigval_right_tc_bi_orth =" C_tc_scf.cisd_tc_bi_ortho.out)"
energy=$(get_e C_tc_scf.cisd_tc_bi_ortho.out)
eq $energy $eref 1e-6
}
@test "C" {
run_C
run_C
}
function run_O() {
qp set_file C_tc_scf
qp run cisd
qp run tc_bi_ortho | tee O_tc_scf.cisd_tc_bi_ortho.out
qp set_file C_tc_scf
qp run cisd
qp run tc_bi_ortho | tee O_tc_scf.cisd_tc_bi_ortho.out
eref=-74.908518517716161
energy="$(grep "eigval_right_tc_bi_orth =" O_tc_scf.cisd_tc_bi_ortho.out)"
energy=$(get_e O_tc_scf.cisd_tc_bi_ortho.out)
eq $energy $eref 1e-6
}
@test "O" {
run_O
run_O
}

8
src/tc_bi_ortho/dressing_vectors_lr.irp.f
View File

@ -27,7 +27,7 @@ subroutine get_delta_bitc_right(psidet, psicoef, ndet, Nint, delta)
i = 1
j = 1
call htilde_mu_mat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
call hmat_bi_ortho (psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
delta = 0.d0
@ -39,7 +39,7 @@ subroutine get_delta_bitc_right(psidet, psicoef, ndet, Nint, delta)
do j = 1, ndet
! < I | Htilde | J >
call htilde_mu_mat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
! < I | H | J >
call hmat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
@ -78,7 +78,7 @@ subroutine get_htc_bitc_right(psidet, psicoef, ndet, Nint, delta)
i = 1
j = 1
call htilde_mu_mat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
delta = 0.d0
!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
@ -88,7 +88,7 @@ subroutine get_htc_bitc_right(psidet, psicoef, ndet, Nint, delta)
do j = 1, ndet
! < I | Htilde | J >
call htilde_mu_mat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
delta(i) = delta(i) + psicoef(j) * htc_tot
enddo

18
src/tc_bi_ortho/e_corr_bi_ortho.irp.f
View File

@ -2,7 +2,7 @@
BEGIN_PROVIDER [ double precision, e_tilde_00]
implicit none
double precision :: hmono,htwoe,hthree,htot
call htilde_mu_mat_bi_ortho(HF_bitmask,HF_bitmask,N_int,hmono,htwoe,hthree,htot)
call htilde_mu_mat_bi_ortho_slow(HF_bitmask,HF_bitmask,N_int,hmono,htwoe,hthree,htot)
e_tilde_00 = htot
END_PROVIDER
@ -18,11 +18,11 @@
do i = 1, N_det
call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
if(degree == 1 .or. degree == 2)then
call htilde_mu_mat_bi_ortho(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
call htilde_mu_mat_bi_ortho(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
delta_e = e_tilde_00 - e_i0
coef_pt1 = htilde_ij / delta_e
call htilde_mu_mat_bi_ortho(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
call htilde_mu_mat_bi_ortho_slow(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
e_pt2_tc_bi_orth += coef_pt1 * htilde_ij
if(degree == 1)then
e_pt2_tc_bi_orth_single += coef_pt1 * htilde_ij
@ -37,7 +37,7 @@
BEGIN_PROVIDER [ double precision, e_tilde_bi_orth_00]
implicit none
double precision :: hmono,htwoe,hthree,htilde_ij
call htilde_mu_mat_bi_ortho(HF_bitmask,HF_bitmask,N_int,hmono,htwoe,hthree,e_tilde_bi_orth_00)
call htilde_mu_mat_bi_ortho_slow(HF_bitmask,HF_bitmask,N_int,hmono,htwoe,hthree,e_tilde_bi_orth_00)
e_tilde_bi_orth_00 += nuclear_repulsion
END_PROVIDER
@ -57,7 +57,7 @@
e_corr_double_bi_orth = 0.d0
do i = 1, N_det
call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
call htilde_mu_mat_bi_ortho(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
call htilde_mu_mat_bi_ortho_slow(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
if(degree == 1)then
e_corr_single_bi_orth += reigvec_tc_bi_orth(i,1) * htilde_ij/reigvec_tc_bi_orth(1,1)
e_corr_single_bi_orth_abs += dabs(reigvec_tc_bi_orth(i,1) * htilde_ij/reigvec_tc_bi_orth(1,1))
@ -80,7 +80,7 @@
do i = 1, N_det
accu += reigvec_tc_bi_orth(i,1) * leigvec_tc_bi_orth(i,1)
do j = 1, N_det
call htilde_mu_mat_bi_ortho(psi_det(1,1,j),psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j),psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
e_tc_left_right += htilde_ij * reigvec_tc_bi_orth(i,1) * leigvec_tc_bi_orth(j,1)
enddo
enddo
@ -99,8 +99,8 @@ BEGIN_PROVIDER [ double precision, coef_pt1_bi_ortho, (N_det)]
if(degree==0)then
coef_pt1_bi_ortho(i) = 1.d0
else
call htilde_mu_mat_bi_ortho(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
call htilde_mu_mat_bi_ortho(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
delta_e = e_tilde_00 - e_i0
coef_pt1 = htilde_ij / delta_e
coef_pt1_bi_ortho(i)= coef_pt1

12
src/tc_bi_ortho/h_tc_bi_ortho_psi.irp.f
View File

@ -1,4 +1,4 @@
subroutine htc_bi_ortho_calc_tdav(v, u, N_st, sze)
subroutine htc_bi_ortho_calc_tdav_slow(v, u, N_st, sze)
use bitmasks
@ -27,7 +27,7 @@ subroutine htc_bi_ortho_calc_tdav(v, u, N_st, sze)
i = 1
j = 1
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,j), N_int, htot)
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,i), psi_det(1,1,j), N_int, htot)
v = 0.d0
!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
@ -36,7 +36,7 @@ subroutine htc_bi_ortho_calc_tdav(v, u, N_st, sze)
do istate = 1, N_st
do i = 1, sze
do j = 1, sze
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,j), N_int, htot)
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,i), psi_det(1,1,j), N_int, htot)
v(i,istate) = v(i,istate) + htot * u(j,istate)
enddo
enddo
@ -45,7 +45,7 @@ subroutine htc_bi_ortho_calc_tdav(v, u, N_st, sze)
end
subroutine htcdag_bi_ortho_calc_tdav(v, u, N_st, sze)
subroutine htcdag_bi_ortho_calc_tdav_slow(v, u, N_st, sze)
use bitmasks
@ -71,7 +71,7 @@ subroutine htcdag_bi_ortho_calc_tdav(v, u, N_st, sze)
i = 1
j = 1
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,j), N_int, htot)
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,i), psi_det(1,1,j), N_int, htot)
v = 0.d0
@ -81,7 +81,7 @@ subroutine htcdag_bi_ortho_calc_tdav(v, u, N_st, sze)
do istate = 1, N_st
do i = 1, sze
do j = 1, sze
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,j), psi_det(1,1,i), N_int, htot)
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,j), psi_det(1,1,i), N_int, htot)
v(i,istate) = v(i,istate) + htot * u(j,istate)
enddo
enddo

2202
src/tc_bi_ortho/normal_ordered.irp.f
View File

File diff suppressed because it is too large Load Diff

2022
src/tc_bi_ortho/normal_ordered_contractions.irp.f Normal file
View File

File diff suppressed because it is too large Load Diff

392
src/tc_bi_ortho/normal_ordered_old.irp.f Normal file
View File

@ -0,0 +1,392 @@
! ---
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_old, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
! Normal ordering of the three body interaction on the HF density
END_DOC
use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none
integer :: i, h1, p1, h2, p2
integer :: hh1, hh2, pp1, pp2
integer :: Ne(2)
double precision :: hthree_aba, hthree_aaa, hthree_aab
double precision :: wall0, wall1
integer, allocatable :: occ(:,:)
integer(bit_kind), allocatable :: key_i_core(:,:)
print*,' Providing normal_two_body_bi_orth_old ...'
call wall_time(wall0)
PROVIDE N_int
if(read_tc_norm_ord) then
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth_old', action="read")
read(11) normal_two_body_bi_orth_old
close(11)
else
PROVIDE N_int
allocate( occ(N_int*bit_kind_size,2) )
allocate( key_i_core(N_int,2) )
if(core_tc_op) then
do i = 1, N_int
key_i_core(i,1) = xor(ref_bitmask(i,1),core_bitmask(i,1))
key_i_core(i,2) = xor(ref_bitmask(i,2),core_bitmask(i,2))
enddo
call bitstring_to_list_ab(key_i_core,occ,Ne,N_int)
else
call bitstring_to_list_ab(ref_bitmask,occ,Ne,N_int)
endif
normal_two_body_bi_orth_old = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (hh1, h1, hh2, h2, pp1, p1, pp2, p2, hthree_aba, hthree_aab, hthree_aaa) &
!$OMP SHARED (N_int, n_act_orb, list_act, Ne, occ, normal_two_body_bi_orth_old)
!$OMP DO SCHEDULE (static)
do hh1 = 1, n_act_orb
h1 = list_act(hh1)
do pp1 = 1, n_act_orb
p1 = list_act(pp1)
do hh2 = 1, n_act_orb
h2 = list_act(hh2)
do pp2 = 1, n_act_orb
p2 = list_act(pp2)
! all contributions from the 3-e terms to the double excitations
! s1:(h1-->p1), s2:(h2-->p2) from the HF reference determinant
! opposite spin double excitations : s1 /= s2
call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aba)
! same spin double excitations : s1 == s2
if(h1<h2.and.p1.gt.p2)then
! with opposite spin contributions
call give_aab_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aab) ! exchange h1<->h2
! same spin double excitations with same spin contributions
if(Ne(2).ge.3)then
call give_aaa_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aaa) ! exchange h1<->h2
else
hthree_aaa = 0.d0
endif
else
! with opposite spin contributions
call give_aab_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aab)
if(Ne(2).ge.3)then
! same spin double excitations with same spin contributions
call give_aaa_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aaa)
else
hthree_aaa = 0.d0
endif
endif
normal_two_body_bi_orth_old(p2,h2,p1,h1) = 0.5d0*(hthree_aba + hthree_aab + hthree_aaa)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate( occ )
deallocate( key_i_core )
endif
if(write_tc_norm_ord.and.mpi_master) then
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth_old', action="write")
call ezfio_set_work_empty(.False.)
write(11) normal_two_body_bi_orth_old
close(11)
call ezfio_set_tc_keywords_io_tc_integ('Read')
endif
call wall_time(wall1)
print*,' Wall time for normal_two_body_bi_orth_old ', wall1-wall0
END_PROVIDER
! ---
subroutine give_aba_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none
integer, intent(in) :: Nint, h1, h2, p1, p2
integer, intent(in) :: Ne(2), occ(Nint*bit_kind_size,2)
double precision, intent(out) :: hthree
integer :: ii, i
double precision :: int_direct, int_exc_12, int_exc_13, integral
!!!! double alpha/beta
hthree = 0.d0
do ii = 1, Ne(2) ! purely closed shell part
i = occ(ii,2)
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
int_direct = -1.d0 * integral
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
int_exc_13 = -1.d0 * integral
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
int_exc_12 = -1.d0 * integral
hthree += 2.d0 * int_direct - 1.d0 * (int_exc_13 + int_exc_12)
enddo
do ii = Ne(2) + 1, Ne(1) ! purely open-shell part
i = occ(ii,1)
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
int_direct = -1.d0 * integral
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
int_exc_13 = -1.d0 * integral
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
int_exc_12 = -1.d0 * integral
hthree += 1.d0 * int_direct - 0.5d0 * (int_exc_13 + int_exc_12)
enddo
return
end
! ---
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_ab, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
! Normal ordered two-body sector of the three-body terms for opposite spin double excitations
END_DOC
use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none
integer :: h1, p1, h2, p2, i
integer :: hh1, hh2, pp1, pp2
integer :: Ne(2)
integer, allocatable :: occ(:,:)
integer(bit_kind), allocatable :: key_i_core(:,:)
double precision :: hthree
PROVIDE N_int
allocate( key_i_core(N_int,2) )
allocate( occ(N_int*bit_kind_size,2) )
if(core_tc_op) then
do i = 1, N_int
key_i_core(i,1) = xor(ref_bitmask(i,1),core_bitmask(i,1))
key_i_core(i,2) = xor(ref_bitmask(i,2),core_bitmask(i,2))
enddo
call bitstring_to_list_ab(key_i_core,occ,Ne,N_int)
else
call bitstring_to_list_ab(ref_bitmask,occ,Ne,N_int)
endif
normal_two_body_bi_orth_ab = 0.d0
do hh1 = 1, n_act_orb
h1 = list_act(hh1)
do pp1 = 1, n_act_orb
p1 = list_act(pp1)
do hh2 = 1, n_act_orb
h2 = list_act(hh2)
do pp2 = 1, n_act_orb
p2 = list_act(pp2)
call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree)
normal_two_body_bi_orth_ab(p2,h2,p1,h1) = hthree
enddo
enddo
enddo
enddo
deallocate( key_i_core )
deallocate( occ )
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_aa_bb, (n_act_orb, n_act_orb, n_act_orb, n_act_orb)]
BEGIN_DOC
! Normal ordered two-body sector of the three-body terms for same spin double excitations
END_DOC
use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none
integer :: i,ii,j,h1,p1,h2,p2
integer :: hh1,hh2,pp1,pp2
integer :: Ne(2)
integer, allocatable :: occ(:,:)
integer(bit_kind), allocatable :: key_i_core(:,:)
double precision :: hthree_aab, hthree_aaa
PROVIDE N_int
allocate( key_i_core(N_int,2) )
allocate( occ(N_int*bit_kind_size,2) )
if(core_tc_op)then
do i = 1, N_int
key_i_core(i,1) = xor(ref_bitmask(i,1),core_bitmask(i,1))
key_i_core(i,2) = xor(ref_bitmask(i,2),core_bitmask(i,2))
enddo
call bitstring_to_list_ab(key_i_core, occ, Ne, N_int)
else
call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int)
endif
normal_two_body_bi_orth_aa_bb = 0.d0
do hh1 = 1, n_act_orb
h1 = list_act(hh1)
do pp1 = 1 , n_act_orb
p1 = list_act(pp1)
do hh2 = 1, n_act_orb
h2 = list_act(hh2)
do pp2 = 1 , n_act_orb
p2 = list_act(pp2)
if(h1<h2.and.p1.gt.p2)then
call give_aab_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aab) ! exchange h1<->h2
if(Ne(2).ge.3)then
call give_aaa_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aaa) ! exchange h1<->h2
else
hthree_aaa = 0.d0
endif
else
call give_aab_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aab)
if(Ne(2).ge.3)then
call give_aaa_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aaa)
else
hthree_aaa = 0.d0
endif
endif
normal_two_body_bi_orth_aa_bb(p2,h2,p1,h1) = hthree_aab + hthree_aaa
enddo
enddo
enddo
enddo
deallocate( key_i_core )
deallocate( occ )
END_PROVIDER
! ---
subroutine give_aaa_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
BEGIN_DOC
! pure same spin contribution to same spin double excitation s1=h1,p1, s2=h2,p2, with s1==s2
END_DOC
use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none
integer, intent(in) :: Nint, h1, h2, p1, p2
integer, intent(in) :: Ne(2), occ(Nint*bit_kind_size,2)
double precision, intent(out) :: hthree
integer :: ii,i
double precision :: int_direct,int_exc_12,int_exc_13,int_exc_23
double precision :: integral,int_exc_l,int_exc_ll
hthree = 0.d0
do ii = 1, Ne(2) ! purely closed shell part
i = occ(ii,2)
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
int_direct = -1.d0 * integral
call give_integrals_3_body_bi_ort(p2, p1, i, i, h2, h1, integral)
int_exc_l = -1.d0 * integral
call give_integrals_3_body_bi_ort(p1, i, p2, i, h2, h1, integral)
int_exc_ll= -1.d0 * integral
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
int_exc_12= -1.d0 * integral
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
int_exc_13= -1.d0 * integral
call give_integrals_3_body_bi_ort(i, p1, p2, i, h2, h1, integral)
int_exc_23= -1.d0 * integral
hthree += 1.d0 * int_direct + int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23)
enddo
do ii = Ne(2)+1,Ne(1) ! purely open-shell part
i = occ(ii,1)
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
int_direct = -1.d0 * integral
call give_integrals_3_body_bi_ort(p2, p1, i , i, h2, h1, integral)
int_exc_l = -1.d0 * integral
call give_integrals_3_body_bi_ort(p1, i, p2, i, h2, h1, integral)
int_exc_ll = -1.d0 * integral
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
int_exc_12 = -1.d0 * integral
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
int_exc_13 = -1.d0 * integral
call give_integrals_3_body_bi_ort(i, p1, p2, i, h2, h1, integral)
int_exc_23 = -1.d0 * integral
!hthree += 1.d0 * int_direct + 0.5d0 * (int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23))
hthree += 0.5d0 * int_direct + 0.5d0 * (int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23))
enddo
return
end
! ---
subroutine give_aab_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none
integer, intent(in) :: Nint, h1, h2, p1, p2
integer, intent(in) :: Ne(2), occ(Nint*bit_kind_size,2)
double precision, intent(out) :: hthree
integer :: ii, i
double precision :: int_direct, int_exc_12, int_exc_13, int_exc_23
double precision :: integral, int_exc_l, int_exc_ll
hthree = 0.d0
do ii = 1, Ne(2) ! purely closed shell part
i = occ(ii,2)
call give_integrals_3_body_bi_ort(p2, p1, i, h2, h1, i, integral)
int_direct = -1.d0 * integral
call give_integrals_3_body_bi_ort(p1, p2, i, h2, h1, i, integral)
int_exc_23= -1.d0 * integral
hthree += 1.d0 * int_direct - int_exc_23
enddo
return
end
! ---

6
src/tc_bi_ortho/print_tc_wf.irp.f
View File

@ -49,12 +49,12 @@ subroutine routine
do i = 1, N_det
call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
if(degree == 1 .or. degree == 2)then
call htilde_mu_mat_bi_ortho(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
call htilde_mu_mat_bi_ortho(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
delta_e = e_tilde_00 - e_i0
coef_pt1 = htilde_ij / delta_e
call htilde_mu_mat_bi_ortho(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
call htilde_mu_mat_bi_ortho_slow(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
contrib_pt = coef_pt1 * htilde_ij
e_pt2 += contrib_pt

8
src/tc_bi_ortho/pt2_tc_cisd.irp.f
View File

@ -36,11 +36,11 @@ subroutine routine
e_corr_abs = 0.d0
e_corr_pos = 0.d0
e_corr_neg = 0.d0
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,1), psi_det(1,1,1), N_int, e00)
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,1), psi_det(1,1,1), N_int, e00)
do i = 2, N_det
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,1), N_int, hi0)
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,1), psi_det(1,1,i), N_int, h0i)
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, ei)
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,i), psi_det(1,1,1), N_int, hi0)
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,1), psi_det(1,1,i), N_int, h0i)
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,i), psi_det(1,1,i), N_int, ei)
call get_excitation_degree(psi_det(1,1,1), psi_det(1,1,i),degree,N_int)
call get_excitation(psi_det(1,1,1), psi_det(1,1,i),exc,degree,phase,N_int)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)

113
src/tc_bi_ortho/slater_tc_3e.irp.f → src/tc_bi_ortho/slater_tc_3e_slow.irp.f
View File

@ -1,23 +1,5 @@
subroutine provide_all_three_ints_bi_ortho
implicit none
BEGIN_DOC
! routine that provides all necessary three-electron integrals
END_DOC
if(three_body_h_tc)then
PROVIDE three_e_3_idx_direct_bi_ort three_e_3_idx_cycle_1_bi_ort three_e_3_idx_cycle_2_bi_ort
PROVIDE three_e_3_idx_exch23_bi_ort three_e_3_idx_exch13_bi_ort three_e_3_idx_exch12_bi_ort
PROVIDE three_e_4_idx_direct_bi_ort three_e_4_idx_cycle_1_bi_ort three_e_4_idx_cycle_2_bi_ort
PROVIDE three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort three_e_4_idx_exch12_bi_ort
endif
if(.not.double_normal_ord)then
PROVIDE three_e_5_idx_direct_bi_ort three_e_5_idx_cycle_1_bi_ort three_e_5_idx_cycle_2_bi_ort
PROVIDE three_e_5_idx_exch23_bi_ort three_e_5_idx_exch13_bi_ort three_e_5_idx_exch12_bi_ort
else
PROVIDE normal_two_body_bi_orth
endif
end
subroutine diag_htilde_three_body_ints_bi_ort(Nint, key_i, hthree)
subroutine diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
BEGIN_DOC
! diagonal element of htilde ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS
@ -50,28 +32,28 @@ subroutine diag_htilde_three_body_ints_bi_ort(Nint, key_i, hthree)
if(Ne(1)+Ne(2).ge.3)then
!! ! alpha/alpha/beta three-body
do i = 1, Ne(1)
ii = occ(i,1)
ii = occ(i,1)
do j = i+1, Ne(1)
jj = occ(j,1)
jj = occ(j,1)
do m = 1, Ne(2)
mm = occ(m,2)
! direct_int = three_body_ints_bi_ort(mm,jj,ii,mm,jj,ii) USES THE 6-IDX TENSOR
! exchange_int = three_body_ints_bi_ort(mm,jj,ii,mm,ii,jj) USES THE 6-IDX TENSOR
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii) ! USES 3-IDX TENSOR
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii) ! USES 3-IDX TENSOR
mm = occ(m,2)
! direct_int = three_body_ints_bi_ort(mm,jj,ii,mm,jj,ii) USES THE 6-IDX TENSOR
! exchange_int = three_body_ints_bi_ort(mm,jj,ii,mm,ii,jj) USES THE 6-IDX TENSOR
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii) ! USES 3-IDX TENSOR
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii) ! USES 3-IDX TENSOR
hthree += direct_int - exchange_int
enddo
enddo
enddo
! beta/beta/alpha three-body
do i = 1, Ne(2)
ii = occ(i,2)
ii = occ(i,2)
do j = i+1, Ne(2)
jj = occ(j,2)
jj = occ(j,2)
do m = 1, Ne(1)
mm = occ(m,1)
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii)
mm = occ(m,1)
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii)
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii)
hthree += direct_int - exchange_int
enddo
@ -82,10 +64,10 @@ subroutine diag_htilde_three_body_ints_bi_ort(Nint, key_i, hthree)
do i = 1, Ne(1)
ii = occ(i,1) ! 1
do j = i+1, Ne(1)
jj = occ(j,1) ! 2
jj = occ(j,1) ! 2
do m = j+1, Ne(1)
mm = occ(m,1) ! 3
! ref = sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) USES THE 6 IDX TENSOR
mm = occ(m,1) ! 3
! ref = sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) USES THE 6 IDX TENSOR
hthree += three_e_diag_parrallel_spin(mm,jj,ii) ! USES ONLY 3-IDX TENSORS
enddo
enddo
@ -98,7 +80,7 @@ subroutine diag_htilde_three_body_ints_bi_ort(Nint, key_i, hthree)
jj = occ(j,2) ! 2
do m = j+1, Ne(2)
mm = occ(m,2) ! 3
! ref = sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) USES THE 6 IDX TENSOR
! ref = sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) USES THE 6 IDX TENSOR
hthree += three_e_diag_parrallel_spin(mm,jj,ii) ! USES ONLY 3-IDX TENSORS
enddo
enddo
@ -108,13 +90,13 @@ subroutine diag_htilde_three_body_ints_bi_ort(Nint, key_i, hthree)
end
subroutine single_htilde_three_body_ints_bi_ort(Nint, key_j, key_i, hthree)
subroutine single_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
BEGIN_DOC
! <key_j | H_tilde | key_i> for single excitation ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS
!!
!! WARNING !!
!
!
! Non hermitian !!
END_DOC
@ -128,7 +110,7 @@ subroutine single_htilde_three_body_ints_bi_ort(Nint, key_j, key_i, hthree)
integer :: Ne(2),i,j,ii,jj,ispin,jspin,k,kk
integer :: degree,exc(0:2,2,2)
integer :: h1, p1, h2, p2, s1, s2
double precision :: direct_int,phase,exchange_int,three_e_single_parrallel_spin
double precision :: direct_int,phase,exchange_int,three_e_single_parrallel_spin
double precision :: sym_3_e_int_from_6_idx_tensor
integer :: other_spin(2)
integer(bit_kind) :: key_j_core(Nint,2),key_i_core(Nint,2)
@ -160,26 +142,26 @@ subroutine single_htilde_three_body_ints_bi_ort(Nint, key_j, key_i, hthree)
! alpha/alpha/beta three-body
! print*,'IN SLAT RULES'
if(Ne(1)+Ne(2).ge.3)then
! hole of spin s1 :: contribution from purely other spin
! hole of spin s1 :: contribution from purely other spin
ispin = other_spin(s1) ! ispin is the other spin than s1
do i = 1, Ne(ispin) ! i is the orbitals of the other spin than s1
ii = occ(i,ispin)
do j = i+1, Ne(ispin) ! j has the same spin than s1
jj = occ(j,ispin)
do i = 1, Ne(ispin) ! i is the orbitals of the other spin than s1
ii = occ(i,ispin)
do j = i+1, Ne(ispin) ! j has the same spin than s1
jj = occ(j,ispin)
! is == ispin in ::: s1 is is s1 is is s1 is is s1 is is
! < h1 j i | p1 j i > - < h1 j i | p1 i j >
!
direct_int = three_e_4_idx_direct_bi_ort(jj,ii,p1,h1)
exchange_int = three_e_4_idx_exch23_bi_ort(jj,ii,p1,h1)
!
direct_int = three_e_4_idx_direct_bi_ort(jj,ii,p1,h1)
exchange_int = three_e_4_idx_exch23_bi_ort(jj,ii,p1,h1)
hthree += direct_int - exchange_int
enddo
enddo
! hole of spin s1 :: contribution from mixed other spin / same spin
do i = 1, Ne(ispin) ! other spin
ii = occ(i,ispin) ! other spin
do j = 1, Ne(s1) ! same spin
jj = occ(j,s1) ! same spin
do i = 1, Ne(ispin) ! other spin
ii = occ(i,ispin) ! other spin
do j = 1, Ne(s1) ! same spin
jj = occ(j,s1) ! same spin
direct_int = three_e_4_idx_direct_bi_ort(jj,ii,p1,h1)
exchange_int = three_e_4_idx_exch13_bi_ort(jj,ii,p1,h1)
! < h1 j i | p1 j i > - < h1 j i | j p1 i >
@ -192,8 +174,8 @@ subroutine single_htilde_three_body_ints_bi_ort(Nint, key_j, key_i, hthree)
ii = occ(i,s1)
do j = i+1, Ne(s1)
jj = occ(j,s1)
! ref = sym_3_e_int_from_6_idx_tensor(jj,ii,p1,jj,ii,h1)
hthree += three_e_single_parrallel_spin(jj,ii,p1,h1) ! USES THE 4-IDX TENSOR
! ref = sym_3_e_int_from_6_idx_tensor(jj,ii,p1,jj,ii,h1)
hthree += three_e_single_parrallel_spin(jj,ii,p1,h1) ! USES THE 4-IDX TENSOR
enddo
enddo
endif
@ -203,13 +185,13 @@ end
! ---
subroutine double_htilde_three_body_ints_bi_ort(Nint, key_j, key_i, hthree)
subroutine double_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
BEGIN_DOC
! <key_j | H_tilde | key_i> for double excitation ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS
!!
!! WARNING !!
!
!
! Non hermitian !!
END_DOC
@ -253,29 +235,30 @@ subroutine double_htilde_three_body_ints_bi_ort(Nint, key_j, key_i, hthree)
call get_double_excitation(key_i, key_j, exc, phase, Nint)
call decode_exc(exc, 2, h1, p1, h2, p2, s1, s2)
if(Ne(1)+Ne(2).ge.3)then
if(s1==s2)then ! same spin excitation
if(s1==s2)then ! same spin excitation
ispin = other_spin(s1)
do m = 1, Ne(ispin) ! direct(other_spin) - exchange(s1)
mm = occ(m,ispin)
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch12_bi_ort(mm,p2,h2,p1,h1)
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
! exchange_int = three_e_5_idx_exch12_bi_ort(mm,p2,h2,p1,h1)
exchange_int = three_e_5_idx_direct_bi_ort(mm,p2,h1,p1,h2)
hthree += direct_int - exchange_int
enddo
do m = 1, Ne(s1) ! pure contribution from s1
do m = 1, Ne(s1) ! pure contribution from s1
mm = occ(m,s1)
hthree += three_e_double_parrallel_spin(mm,p2,h2,p1,h1)
enddo
else ! different spin excitation
enddo
else ! different spin excitation
do m = 1, Ne(s1)
mm = occ(m,s1) !
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
mm = occ(m,s1) !
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch13_bi_ort(mm,p2,h2,p1,h1)
hthree += direct_int - exchange_int
enddo
do m = 1, Ne(s2)
mm = occ(m,s2) !
mm = occ(m,s2) !
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch23_bi_ort(mm,p2,h2,p1,h1)
hthree += direct_int - exchange_int

34
src/tc_bi_ortho/slater_tc_opt.irp.f
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@ -1,3 +1,37 @@
! ---
subroutine provide_all_three_ints_bi_ortho()
BEGIN_DOC
! routine that provides all necessary three-electron integrals
END_DOC
implicit none
if(three_body_h_tc) then
if(three_e_3_idx_term) then
PROVIDE three_e_3_idx_direct_bi_ort three_e_3_idx_cycle_1_bi_ort three_e_3_idx_cycle_2_bi_ort
PROVIDE three_e_3_idx_exch23_bi_ort three_e_3_idx_exch13_bi_ort three_e_3_idx_exch12_bi_ort
endif
if(three_e_4_idx_term) then
PROVIDE three_e_4_idx_direct_bi_ort three_e_4_idx_cycle_1_bi_ort three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort
endif
if(.not. double_normal_ord .and. three_e_5_idx_term) then
PROVIDE three_e_5_idx_direct_bi_ort
elseif(double_normal_ord .and. (.not. three_e_5_idx_term)) then
PROVIDE normal_two_body_bi_orth
endif
endif
return
end
! ---
subroutine htilde_mu_mat_opt_bi_ortho_tot(key_j, key_i, Nint, htot)
implicit none
BEGIN_DOC

8
src/tc_bi_ortho/slater_tc_opt_diag.irp.f
View File

@ -7,11 +7,11 @@
! Various component of the TC energy for the reference "HF" Slater determinant
END_DOC
double precision :: hmono, htwoe, htot, hthree
call diag_htilde_mu_mat_bi_ortho(N_int,HF_bitmask , hmono, htwoe, htot)
call diag_htilde_mu_mat_bi_ortho_slow(N_int,HF_bitmask , hmono, htwoe, htot)
ref_tc_energy_1e = hmono
ref_tc_energy_2e = htwoe
if(three_body_h_tc)then
call diag_htilde_three_body_ints_bi_ort(N_int, HF_bitmask, hthree)
call diag_htilde_three_body_ints_bi_ort_slow(N_int, HF_bitmask, hthree)
ref_tc_energy_3e = hthree
else
ref_tc_energy_3e = 0.d0
@ -156,7 +156,7 @@ subroutine ac_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb)
htwoe = htwoe + mo_bi_ortho_tc_two_e_jj(occ(i,other_spin),iorb)
enddo
if(three_body_h_tc.and.elec_num.gt.2)then
if(three_body_h_tc.and.elec_num.gt.2.and.three_e_3_idx_term)then
!!!!! 3-e part
!! same-spin/same-spin
do j = 1, na
@ -243,7 +243,7 @@ subroutine a_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb)
htwoe= htwoe- mo_bi_ortho_tc_two_e_jj(occ(i,other_spin),iorb)
enddo
if(three_body_h_tc.and.elec_num.gt.2)then
if(three_body_h_tc.and.elec_num.gt.2.and.three_e_3_idx_term)then
!!!!! 3-e part
!! same-spin/same-spin
do j = 1, na

188
src/tc_bi_ortho/slater_tc_opt_double.irp.f
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@ -2,17 +2,17 @@
subroutine double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
BEGIN_DOC
! <key_j | H_tilde | key_i> for double excitation ONLY FOR ONE- AND TWO-BODY TERMS
! <key_j | H_tilde | key_i> for double excitation ONLY FOR ONE- AND TWO-BODY TERMS
!!
!! WARNING !!
!
!
! Non hermitian !!
END_DOC
use bitmasks
implicit none
integer, intent(in) :: Nint
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
double precision, intent(out) :: hmono, htwoe, hthree, htot
integer :: occ(Nint*bit_kind_size,2)
@ -39,33 +39,33 @@ subroutine double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe,
call decode_exc(exc, 2, h1, p1, h2, p2, s1, s2)
if(s1.ne.s2)then
! opposite spin two-body
htwoe = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
! opposite spin two-body
htwoe = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
if(three_body_h_tc.and.elec_num.gt.2)then
if(.not.double_normal_ord)then
if(.not.double_normal_ord.and.three_e_5_idx_term)then
if(degree_i>degree_j)then
call three_comp_two_e_elem(key_j,h1,h2,p1,p2,s1,s2,hthree)
else
call three_comp_two_e_elem(key_i,h1,h2,p1,p2,s1,s2,hthree)
endif
elseif(double_normal_ord.and.elec_num.gt.2)then
elseif(double_normal_ord)then
htwoe += normal_two_body_bi_orth(p2,h2,p1,h1)
endif
endif
else
! same spin two-body
! direct terms
htwoe = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
! exchange terms
htwoe -= mo_bi_ortho_tc_two_e(p1,p2,h2,h1)
! same spin two-body
! direct terms
htwoe = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
! exchange terms
htwoe -= mo_bi_ortho_tc_two_e(p1,p2,h2,h1)
if(three_body_h_tc.and.elec_num.gt.2)then
if(.not.double_normal_ord)then
if(.not.double_normal_ord.and.three_e_5_idx_term)then
if(degree_i>degree_j)then
call three_comp_two_e_elem(key_j,h1,h2,p1,p2,s1,s2,hthree)
else
call three_comp_two_e_elem(key_i,h1,h2,p1,p2,s1,s2,hthree)
endif
elseif(double_normal_ord.and.elec_num.gt.2)then
elseif(double_normal_ord)then
htwoe -= normal_two_body_bi_orth(h2,p1,h1,p2)
htwoe += normal_two_body_bi_orth(h1,p1,h2,p2)
endif
@ -112,72 +112,76 @@ subroutine three_comp_two_e_elem(key_i,h1,h2,p1,p2,s1,s2,hthree)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(particle, occ_particle, tmp, N_int)
ASSERT (tmp(1) == nexc(1)) ! Number of particles alpha
ASSERT (tmp(2) == nexc(2)) ! Number of particle beta
ASSERT (tmp(2) == nexc(2)) ! Number of particle beta
!DIR$ FORCEINLINE
call bitstring_to_list_ab(hole, occ_hole, tmp, N_int)
ASSERT (tmp(1) == nexc(1)) ! Number of holes alpha
ASSERT (tmp(2) == nexc(2)) ! Number of holes beta
ASSERT (tmp(2) == nexc(2)) ! Number of holes beta
if(s1==s2.and.s1==1)then
!!!!!!!!!!!!!!!!!!!!!!!!!! alpha/alpha double exc
hthree = eff_2_e_from_3_e_aa(p2,p1,h2,h1)
if(nexc(1)+nexc(2) ==0)return !! if you're on the reference determinant
!!!!!!!! the matrix element is already exact
!!!!!!!! else you need to take care of holes and particles
hthree = eff_2_e_from_3_e_aa(p2,p1,h2,h1)
if(nexc(1)+nexc(2) ==0)return !! if you're on the reference determinant
!!!!!!!! the matrix element is already exact
!!!!!!!! else you need to take care of holes and particles
!!!!!!!!!!!!! Holes and particles !!!!!!!!!!!!!!!!!!!!!!!
ispin = 1 ! i==alpha ==> pure same spin terms
do i = 1, nexc(ispin) ! number of couple of holes/particles
do i = 1, nexc(ispin) ! number of couple of holes/particles
ipart=occ_particle(i,ispin)
hthree += three_e_double_parrallel_spin_prov(ipart,p2,h2,p1,h1)
ihole=occ_hole(i,ispin)
hthree -= three_e_double_parrallel_spin_prov(ihole,p2,h2,p1,h1)
enddo
ispin = 2 ! i==beta ==> alpha/alpha/beta terms
do i = 1, nexc(ispin) ! number of couple of holes/particles
do i = 1, nexc(ispin) ! number of couple of holes/particles
! exchange between (h1,p1) and (h2,p2)
ipart=occ_particle(i,ispin)
direct_int = three_e_5_idx_direct_bi_ort(ipart,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch12_bi_ort(ipart,p2,h2,p1,h1)
! exchange_int = three_e_5_idx_exch12_bi_ort(ipart,p2,h2,p1,h1)
exchange_int = three_e_5_idx_direct_bi_ort(ipart,p2,h1,p1,h2)
hthree += direct_int - exchange_int
ihole=occ_hole(i,ispin)
direct_int = three_e_5_idx_direct_bi_ort(ihole,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch12_bi_ort(ihole,p2,h2,p1,h1)
! exchange_int = three_e_5_idx_exch12_bi_ort(ihole,p2,h2,p1,h1)
exchange_int = three_e_5_idx_direct_bi_ort(ihole,p2,h1,p1,h2)
hthree -= direct_int - exchange_int
enddo
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
elseif(s1==s2.and.s1==2)then
elseif(s1==s2.and.s1==2)then
!!!!!!!!!!!!!!!!!!!!!!!!!! beta/beta double exc
hthree = eff_2_e_from_3_e_bb(p2,p1,h2,h1)
if(nexc(1)+nexc(2) ==0)return !! if you're on the reference determinant
!!!!!!!! the matrix element is already exact
!!!!!!!! else you need to take care of holes and particles
if(nexc(1)+nexc(2) ==0)return !! if you're on the reference determinant
!!!!!!!! the matrix element is already exact
!!!!!!!! else you need to take care of holes and particles
!!!!!!!!!!!!! Holes and particles !!!!!!!!!!!!!!!!!!!!!!!
ispin = 2 ! i==beta ==> pure same spin terms
do i = 1, nexc(ispin) ! number of couple of holes/particles
do i = 1, nexc(ispin) ! number of couple of holes/particles
ipart=occ_particle(i,ispin)
hthree += three_e_double_parrallel_spin_prov(ipart,p2,h2,p1,h1)
ihole=occ_hole(i,ispin)
hthree -= three_e_double_parrallel_spin_prov(ihole,p2,h2,p1,h1)
enddo
ispin = 1 ! i==alpha==> beta/beta/alpha terms
do i = 1, nexc(ispin) ! number of couple of holes/particles
do i = 1, nexc(ispin) ! number of couple of holes/particles
! exchange between (h1,p1) and (h2,p2)
ipart=occ_particle(i,ispin)
direct_int = three_e_5_idx_direct_bi_ort(ipart,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch12_bi_ort(ipart,p2,h2,p1,h1)
! exchange_int = three_e_5_idx_exch12_bi_ort(ipart,p2,h2,p1,h1)
exchange_int = three_e_5_idx_direct_bi_ort(ipart,p2,h1,p1,h2)
hthree += direct_int - exchange_int
ihole=occ_hole(i,ispin)
direct_int = three_e_5_idx_direct_bi_ort(ihole,p2,h2,p1,h1)
exchange_int = three_e_5_idx_exch12_bi_ort(ihole,p2,h2,p1,h1)
! exchange_int = three_e_5_idx_exch12_bi_ort(ihole,p2,h2,p1,h1)
exchange_int = three_e_5_idx_direct_bi_ort(ihole,p2,h1,p1,h2)
hthree -= direct_int - exchange_int
enddo
else ! (h1,p1) == alpha/(h2,p2) == beta
else ! (h1,p1) == alpha/(h2,p2) == beta
hthree = eff_2_e_from_3_e_ab(p2,p1,h2,h1)
if(nexc(1)+nexc(2) ==0)return !! if you're on the reference determinant
!!!!!!!! the matrix element is already exact
!!!!!!!! else you need to take care of holes and particles
if(nexc(1)+nexc(2) ==0)return !! if you're on the reference determinant
!!!!!!!! the matrix element is already exact
!!!!!!!! else you need to take care of holes and particles
!!!!!!!!!!!!! Holes and particles !!!!!!!!!!!!!!!!!!!!!!!
ispin = 1 ! i==alpha ==> alpha/beta/alpha terms
do i = 1, nexc(ispin) ! number of couple of holes/particles
ispin = 1 ! i==alpha ==> alpha/beta/alpha terms
do i = 1, nexc(ispin) ! number of couple of holes/particles
! exchange between (h1,p1) and i
ipart=occ_particle(i,ispin)
direct_int = three_e_5_idx_direct_bi_ort(ipart,p2,h2,p1,h1)
@ -188,8 +192,8 @@ subroutine three_comp_two_e_elem(key_i,h1,h2,p1,p2,s1,s2,hthree)
exchange_int = three_e_5_idx_exch13_bi_ort(ihole,p2,h2,p1,h1)
hthree -= direct_int - exchange_int
enddo
ispin = 2 ! i==beta ==> alpha/beta/beta terms
do i = 1, nexc(ispin) ! number of couple of holes/particles
ispin = 2 ! i==beta ==> alpha/beta/beta terms
do i = 1, nexc(ispin) ! number of couple of holes/particles
! exchange between (h2,p2) and i
ipart=occ_particle(i,ispin)
direct_int = three_e_5_idx_direct_bi_ort(ipart,p2,h2,p1,h1)
@ -207,7 +211,7 @@ end
BEGIN_PROVIDER [ double precision, eff_2_e_from_3_e_ab, (mo_num, mo_num, mo_num, mo_num)]
implicit none
BEGIN_DOC
! eff_2_e_from_3_e_ab(p2,p1,h2,h1) = Effective Two-electron operator for alpha/beta double excitations
! eff_2_e_from_3_e_ab(p2,p1,h2,h1) = Effective Two-electron operator for alpha/beta double excitations
!
! from contraction with HF density = a^{dagger}_p1_alpha a^{dagger}_p2_beta a_h2_beta a_h1_alpha
END_DOC
@ -222,16 +226,16 @@ BEGIN_PROVIDER [ double precision, eff_2_e_from_3_e_ab, (mo_num, mo_num, mo_num,
eff_2_e_from_3_e_ab = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (hh1, h1, hh2, h2, pp1, p1, pp2, p2, contrib) &
!$OMP PRIVATE (hh1, h1, hh2, h2, pp1, p1, pp2, p2, contrib) &
!$OMP SHARED (n_act_orb, list_act, Ne,occ, eff_2_e_from_3_e_ab)
!$OMP DO SCHEDULE (static)
do hh1 = 1, n_act_orb !! alpha
h1 = list_act(hh1)
do hh2 = 1, n_act_orb !! beta
h2 = list_act(hh2)
!$OMP DO SCHEDULE (static)
do hh1 = 1, n_act_orb !! alpha
h1 = list_act(hh1)
do hh2 = 1, n_act_orb !! beta
h2 = list_act(hh2)
do pp1 = 1, n_act_orb !! alpha
p1 = list_act(pp1)
do pp2 = 1, n_act_orb !! beta
do pp2 = 1, n_act_orb !! beta
p2 = list_act(pp2)
call give_contrib_for_abab(h1,h2,p1,p2,occ,Ne,contrib)
eff_2_e_from_3_e_ab(p2,p1,h2,h1) = contrib
@ -242,25 +246,25 @@ BEGIN_PROVIDER [ double precision, eff_2_e_from_3_e_ab, (mo_num, mo_num, mo_num,
!$OMP END DO
!$OMP END PARALLEL
END_PROVIDER
END_PROVIDER
subroutine give_contrib_for_abab(h1,h2,p1,p2,occ,Ne,contrib)
implicit none
BEGIN_DOC
BEGIN_DOC
! gives the contribution for a double excitation (h1,p1)_alpha (h2,p2)_beta
!
! on top of a determinant whose occupied orbitals is in (occ, Ne)
END_DOC
integer, intent(in) :: h1,h2,p1,p2,occ(N_int*bit_kind_size,2),Ne(2)
double precision, intent(out) :: contrib
integer :: mm,m
integer :: mm,m
double precision :: direct_int, exchange_int
!! h1,p1 == alpha
!! h1,p1 == alpha
!! h2,p2 == beta
contrib = 0.d0
do mm = 1, Ne(1) !! alpha
do mm = 1, Ne(1) !! alpha
m = occ(mm,1)
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
! exchange between (h1,p1) and m
exchange_int = three_e_5_idx_exch13_bi_ort(mm,p2,h2,p1,h1)
contrib += direct_int - exchange_int
@ -268,7 +272,7 @@ subroutine give_contrib_for_abab(h1,h2,p1,p2,occ,Ne,contrib)
do mm = 1, Ne(2) !! beta
m = occ(mm,2)
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
! exchange between (h2,p2) and m
exchange_int = three_e_5_idx_exch23_bi_ort(mm,p2,h2,p1,h1)
contrib += direct_int - exchange_int
@ -278,11 +282,11 @@ end
BEGIN_PROVIDER [ double precision, eff_2_e_from_3_e_aa, (mo_num, mo_num, mo_num, mo_num)]
implicit none
BEGIN_DOC
! eff_2_e_from_3_e_ab(p2,p1,h2,h1) = Effective Two-electron operator for alpha/alpha double excitations
! eff_2_e_from_3_e_ab(p2,p1,h2,h1) = Effective Two-electron operator for alpha/alpha double excitations
!
! from contractionelec_alpha_num with HF density = a^{dagger}_p1_alpha a^{dagger}_p2_alpha a_h2_alpha a_h1_alpha
!
! WARNING :: to be coherent with the phase convention used in the Hamiltonian matrix elements, you must fulfill
! WARNING :: to be coherent with the phase convention used in the Hamiltonian matrix elements, you must fulfill
!
! |||| h2>h1, p2>p1 ||||
END_DOC
@ -297,13 +301,13 @@ BEGIN_PROVIDER [ double precision, eff_2_e_from_3_e_aa, (mo_num, mo_num, mo_num,
eff_2_e_from_3_e_aa = 100000000.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (hh1, h1, hh2, h2, pp1, p1, pp2, p2, contrib) &
!$OMP PRIVATE (hh1, h1, hh2, h2, pp1, p1, pp2, p2, contrib) &
!$OMP SHARED (n_act_orb, list_act, Ne,occ, eff_2_e_from_3_e_aa)
!$OMP DO SCHEDULE (static)
do hh1 = 1, n_act_orb !! alpha
h1 = list_act(hh1)
!$OMP DO SCHEDULE (static)
do hh1 = 1, n_act_orb !! alpha
h1 = list_act(hh1)
do hh2 = hh1+1, n_act_orb !! alpha
h2 = list_act(hh2)
h2 = list_act(hh2)
do pp1 = 1, n_act_orb !! alpha
p1 = list_act(pp1)
do pp2 = pp1+1, n_act_orb !! alpha
@ -317,20 +321,20 @@ BEGIN_PROVIDER [ double precision, eff_2_e_from_3_e_aa, (mo_num, mo_num, mo_num,
!$OMP END DO
!$OMP END PARALLEL
END_PROVIDER
END_PROVIDER
subroutine give_contrib_for_aaaa(h1,h2,p1,p2,occ,Ne,contrib)
implicit none
BEGIN_DOC
BEGIN_DOC
! gives the contribution for a double excitation (h1,p1)_alpha (h2,p2)_alpha
!
! on top of a determinant whose occupied orbitals is in (occ, Ne)
END_DOC
integer, intent(in) :: h1,h2,p1,p2,occ(N_int*bit_kind_size,2),Ne(2)
double precision, intent(out) :: contrib
integer :: mm,m
integer :: mm,m
double precision :: direct_int, exchange_int
!! h1,p1 == alpha
!! h1,p1 == alpha
!! h2,p2 == alpha
contrib = 0.d0
do mm = 1, Ne(1) !! alpha ==> pure parallele spin contribution
@ -340,9 +344,10 @@ subroutine give_contrib_for_aaaa(h1,h2,p1,p2,occ,Ne,contrib)
do mm = 1, Ne(2) !! beta
m = occ(mm,2)
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
! exchange between (h1,p1) and (h2,p2)
exchange_int = three_e_5_idx_exch12_bi_ort(mm,p2,h2,p1,h1)
! exchange_int = three_e_5_idx_exch12_bi_ort(mm,p2,h2,p1,h1)
exchange_int = three_e_5_idx_direct_bi_ort(mm,p2,h1,p1,h2)
contrib += direct_int - exchange_int
enddo
end
@ -351,11 +356,11 @@ end
BEGIN_PROVIDER [ double precision, eff_2_e_from_3_e_bb, (mo_num, mo_num, mo_num, mo_num)]
implicit none
BEGIN_DOC
! eff_2_e_from_3_e_ab(p2,p1,h2,h1) = Effective Two-electron operator for beta/beta double excitations
! eff_2_e_from_3_e_ab(p2,p1,h2,h1) = Effective Two-electron operator for beta/beta double excitations
!
! from contractionelec_beta_num with HF density = a^{dagger}_p1_beta a^{dagger}_p2_beta a_h2_beta a_h1_beta
!
! WARNING :: to be coherent with the phase convention used in the Hamiltonian matrix elements, you must fulfill
! WARNING :: to be coherent with the phase convention used in the Hamiltonian matrix elements, you must fulfill
!
! |||| h2>h1, p2>p1 ||||
END_DOC
@ -370,13 +375,13 @@ BEGIN_PROVIDER [ double precision, eff_2_e_from_3_e_bb, (mo_num, mo_num, mo_num,
eff_2_e_from_3_e_bb = 100000000.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (hh1, h1, hh2, h2, pp1, p1, pp2, p2, contrib) &
!$OMP PRIVATE (hh1, h1, hh2, h2, pp1, p1, pp2, p2, contrib) &
!$OMP SHARED (n_act_orb, list_act, Ne,occ, eff_2_e_from_3_e_bb)
!$OMP DO SCHEDULE (static)
do hh1 = 1, n_act_orb !! beta
h1 = list_act(hh1)
!$OMP DO SCHEDULE (static)
do hh1 = 1, n_act_orb !! beta
h1 = list_act(hh1)
do hh2 = hh1+1, n_act_orb !! beta
h2 = list_act(hh2)
h2 = list_act(hh2)
do pp1 = 1, n_act_orb !! beta
p1 = list_act(pp1)
do pp2 = pp1+1, n_act_orb !! beta
@ -390,18 +395,18 @@ BEGIN_PROVIDER [ double precision, eff_2_e_from_3_e_bb, (mo_num, mo_num, mo_num,
!$OMP END DO
!$OMP END PARALLEL
END_PROVIDER
END_PROVIDER
subroutine give_contrib_for_bbbb(h1,h2,p1,p2,occ,Ne,contrib)
implicit none
BEGIN_DOC
BEGIN_DOC
! gives the contribution for a double excitation (h1,p1)_beta (h2,p2)_beta
!
! on top of a determinant whose occupied orbitals is in (occ, Ne)
END_DOC
integer, intent(in) :: h1,h2,p1,p2,occ(N_int*bit_kind_size,2),Ne(2)
double precision, intent(out) :: contrib
integer :: mm,m
integer :: mm,m
double precision :: direct_int, exchange_int
!! h1,p1 == beta
!! h2,p2 == beta
@ -413,9 +418,10 @@ subroutine give_contrib_for_bbbb(h1,h2,p1,p2,occ,Ne,contrib)
do mm = 1, Ne(1) !! alpha
m = occ(mm,1)
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
! exchange between (h1,p1) and (h2,p2)
exchange_int = three_e_5_idx_exch12_bi_ort(mm,p2,h2,p1,h1)
! exchange_int = three_e_5_idx_exch12_bi_ort(mm,p2,h2,p1,h1)
exchange_int = three_e_5_idx_direct_bi_ort(mm,p2,h1,p1,h2)
contrib += direct_int - exchange_int
enddo
end
@ -424,17 +430,17 @@ end
subroutine double_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
BEGIN_DOC
! <key_j | H_tilde | key_i> for double excitation ONLY FOR ONE- AND TWO-BODY TERMS
! <key_j | H_tilde | key_i> for double excitation ONLY FOR ONE- AND TWO-BODY TERMS
!!
!! WARNING !!
!
!
! Non hermitian !!
END_DOC
use bitmasks
implicit none
integer, intent(in) :: Nint
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
double precision, intent(out) :: htot
double precision :: hmono, htwoe
@ -461,17 +467,17 @@ subroutine double_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
call decode_exc(exc, 2, h1, p1, h2, p2, s1, s2)
if(s1.ne.s2)then
! opposite spin two-body
htwoe = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
! opposite spin two-body
htwoe = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
else
! same spin two-body
! direct terms
htwoe = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
! exchange terms
htwoe -= mo_bi_ortho_tc_two_e(p1,p2,h2,h1)
! same spin two-body
! direct terms
htwoe = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
! exchange terms
htwoe -= mo_bi_ortho_tc_two_e(p1,p2,h2,h1)
endif
htwoe *= phase
htot = htwoe
htot = htwoe
end

9
src/tc_bi_ortho/slater_tc_opt_single.irp.f
View File

@ -106,7 +106,7 @@ subroutine get_single_excitation_from_fock_tc(key_i,key_j,h,p,spin,phase,hmono,h
htwoe -= buffer_x(i)
enddo
hthree = 0.d0
if (three_body_h_tc.and.elec_num.gt.2)then
if (three_body_h_tc.and.elec_num.gt.2.and.three_e_4_idx_term)then
call three_comp_fock_elem(key_i,h,p,spin,hthree)
endif
@ -243,7 +243,9 @@ subroutine fock_ac_tc_operator(iorb,ispin,key, h_fock,p_fock, ispin_fock,hthree,
do j = 1, nb
jj = occ(j,other_spin)
direct_int = three_e_4_idx_direct_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
exchange_int = three_e_4_idx_exch12_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
! TODO
! use transpose
exchange_int = three_e_4_idx_exch13_bi_ort(iorb,jj,p_fock,h_fock) ! USES 4-IDX TENSOR
hthree += direct_int - exchange_int
enddo
else !! ispin NE to ispin_fock
@ -322,7 +324,8 @@ subroutine fock_a_tc_operator(iorb,ispin,key, h_fock,p_fock, ispin_fock,hthree,N
do j = 1, nb
jj = occ(j,other_spin)
direct_int = three_e_4_idx_direct_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
exchange_int = three_e_4_idx_exch12_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
! TODO use transpose
exchange_int = three_e_4_idx_exch13_bi_ort(iorb,jj,p_fock,h_fock) ! USES 4-IDX TENSOR
hthree -= direct_int - exchange_int
enddo
else !! ispin NE to ispin_fock

47
src/tc_bi_ortho/slater_tc.irp.f → src/tc_bi_ortho/slater_tc_slow.irp.f
View File

@ -1,7 +1,7 @@
! ---
subroutine htilde_mu_mat_bi_ortho_tot(key_j, key_i, Nint, htot)
subroutine htilde_mu_mat_bi_ortho_tot_slow(key_j, key_i, Nint, htot)
BEGIN_DOC
! <key_j | H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
@ -24,14 +24,14 @@ subroutine htilde_mu_mat_bi_ortho_tot(key_j, key_i, Nint, htot)
if(degree.gt.2)then
htot = 0.d0
else
call htilde_mu_mat_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
call htilde_mu_mat_bi_ortho_slow(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
endif
end subroutine htilde_mu_mat_bi_ortho_tot
end subroutine htilde_mu_mat_bi_ortho_tot_slow
! --
subroutine htilde_mu_mat_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
subroutine htilde_mu_mat_bi_ortho_slow(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
BEGIN_DOC
!
@ -61,22 +61,22 @@ subroutine htilde_mu_mat_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, htot
if(degree.gt.2) return
if(degree == 0)then
call diag_htilde_mu_mat_bi_ortho(Nint, key_i, hmono, htwoe, htot)
call diag_htilde_mu_mat_bi_ortho_slow(Nint, key_i, hmono, htwoe, htot)
else if (degree == 1)then
call single_htilde_mu_mat_bi_ortho(Nint, key_j, key_i, hmono, htwoe, htot)
call single_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
else if(degree == 2)then
call double_htilde_mu_mat_bi_ortho(Nint, key_j, key_i, hmono, htwoe, htot)
call double_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
endif
if(three_body_h_tc) then
if(degree == 2) then
if(.not.double_normal_ord) then
call double_htilde_three_body_ints_bi_ort(Nint, key_j, key_i, hthree)
if(.not.double_normal_ord.and.elec_num.gt.2.and.three_e_5_idx_term) then
call double_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
endif
else if(degree == 1) then
call single_htilde_three_body_ints_bi_ort(Nint, key_j, key_i, hthree)
else if(degree == 0) then
call diag_htilde_three_body_ints_bi_ort(Nint, key_i, hthree)
else if(degree == 1.and.elec_num.gt.2.and.three_e_4_idx_term) then
call single_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
else if(degree == 0.and.elec_num.gt.2.and.three_e_3_idx_term) then
call diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
endif
endif
@ -89,7 +89,7 @@ end
! ---
subroutine diag_htilde_mu_mat_bi_ortho(Nint, key_i, hmono, htwoe, htot)
subroutine diag_htilde_mu_mat_bi_ortho_slow(Nint, key_i, hmono, htwoe, htot)
BEGIN_DOC
! diagonal element of htilde ONLY FOR ONE- AND TWO-BODY TERMS
@ -188,7 +188,7 @@ end
subroutine double_htilde_mu_mat_bi_ortho(Nint, key_j, key_i, hmono, htwoe, htot)
subroutine double_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
BEGIN_DOC
! <key_j | H_tilde | key_i> for double excitation ONLY FOR ONE- AND TWO-BODY TERMS
@ -227,18 +227,7 @@ subroutine double_htilde_mu_mat_bi_ortho(Nint, key_j, key_i, hmono, htwoe, htot)
return
endif
! if(core_tc_op)then
! print*,'core_tc_op not already taken into account for bi ortho'
! print*,'stopping ...'
! stop
! do i = 1, Nint
! key_i_core(i,1) = xor(key_i(i,1),core_bitmask(i,1))
! key_i_core(i,2) = xor(key_i(i,2),core_bitmask(i,2))
! enddo
! call bitstring_to_list_ab(key_i_core, occ, Ne, Nint)
! else
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
! endif
call get_double_excitation(key_i, key_j, exc, phase, Nint)
call decode_exc(exc, 2, h1, p1, h2, p2, s1, s2)
@ -246,7 +235,7 @@ subroutine double_htilde_mu_mat_bi_ortho(Nint, key_j, key_i, hmono, htwoe, htot)
! opposite spin two-body
! key_j, key_i
htwoe = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
if(double_normal_ord.and.+Ne(1).gt.2)then
if(three_body_h_tc.and.double_normal_ord.and.+Ne(1).gt.2)then
htwoe += normal_two_body_bi_orth(p2,h2,p1,h1)!!! WTF ???
endif
else
@ -255,7 +244,7 @@ subroutine double_htilde_mu_mat_bi_ortho(Nint, key_j, key_i, hmono, htwoe, htot)
htwoe = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
! exchange terms
htwoe -= mo_bi_ortho_tc_two_e(p1,p2,h2,h1)
if(double_normal_ord.and.+Ne(1).gt.2)then
if(three_body_h_tc.and.double_normal_ord.and.+Ne(1).gt.2)then
htwoe -= normal_two_body_bi_orth(h2,p1,h1,p2)!!! WTF ???
htwoe += normal_two_body_bi_orth(h1,p1,h2,p2)!!! WTF ???
endif
@ -266,7 +255,7 @@ subroutine double_htilde_mu_mat_bi_ortho(Nint, key_j, key_i, hmono, htwoe, htot)
end
subroutine single_htilde_mu_mat_bi_ortho(Nint, key_j, key_i, hmono, htwoe, htot)
subroutine single_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
BEGIN_DOC
! <key_j | H_tilde | key_i> for single excitation ONLY FOR ONE- AND TWO-BODY TERMS

9
src/tc_bi_ortho/symmetrized_3_e_int.irp.f
View File

@ -96,9 +96,11 @@ double precision function three_e_single_parrallel_spin(m,j,k,i)
implicit none
integer, intent(in) :: i,k,j,m
three_e_single_parrallel_spin = three_e_4_idx_direct_bi_ort(m,j,k,i) ! direct
three_e_single_parrallel_spin += three_e_4_idx_cycle_1_bi_ort(m,j,k,i) + three_e_4_idx_cycle_2_bi_ort(m,j,k,i) & ! two cyclic permutations
three_e_single_parrallel_spin += three_e_4_idx_cycle_1_bi_ort(m,j,k,i) + three_e_4_idx_cycle_1_bi_ort(j,m,k,i) & ! two cyclic permutations
- three_e_4_idx_exch23_bi_ort(m,j,k,i) - three_e_4_idx_exch13_bi_ort(m,j,k,i) & ! two first exchange
- three_e_4_idx_exch12_bi_ort(m,j,k,i) ! last exchange
- three_e_4_idx_exch13_bi_ort(j,m,k,i) ! last exchange
! TODO
! use transpose
end
double precision function three_e_double_parrallel_spin(m,l,j,k,i)
@ -107,5 +109,6 @@ double precision function three_e_double_parrallel_spin(m,l,j,k,i)
three_e_double_parrallel_spin = three_e_5_idx_direct_bi_ort(m,l,j,k,i) ! direct
three_e_double_parrallel_spin += three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) + three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) & ! two cyclic permutations
- three_e_5_idx_exch23_bi_ort(m,l,j,k,i) - three_e_5_idx_exch13_bi_ort(m,l,j,k,i) & ! two first exchange
- three_e_5_idx_exch12_bi_ort(m,l,j,k,i) ! last exchange
! - three_e_5_idx_exch12_bi_ort(m,l,j,k,i) ! last exchange
- three_e_5_idx_direct_bi_ort(m,l,i,k,j) ! last exchange
end

12
src/tc_bi_ortho/tc_cisd_sc2_utils.irp.f
View File

@ -11,10 +11,10 @@
allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag),eigval_tmp(N_states))
dressing_dets = 0.d0
do i = 1, N_det
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
if(degree == 1 .or. degree == 2)then
call htilde_mu_mat_bi_ortho(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,h0j(i))
call htilde_mu_mat_bi_ortho_slow(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,h0j(i))
endif
enddo
reigvec_tc_bi_orth_tmp = 0.d0
@ -29,7 +29,7 @@
vec_tmp(istate,istate) = 1.d0
enddo
print*,'Diagonalizing the TC CISD '
call davidson_general_diag_dressed_ext_rout_nonsym_b1space(vec_tmp, H_jj, dressing_dets,eigval_tmp, N_det, n_states, n_states_diag, converged, htc_bi_ortho_calc_tdav)
call davidson_general_diag_dressed_ext_rout_nonsym_b1space(vec_tmp, H_jj, dressing_dets,eigval_tmp, N_det, n_states, n_states_diag, converged, htc_bi_ortho_calc_tdav_slow)
do i = 1, N_det
e_corr_dets(i) = reigvec_tc_bi_orth_tmp(i,1) * h0j(i)/reigvec_tc_bi_orth_tmp(1,1)
enddo
@ -41,8 +41,8 @@
it = 0
dressing_dets = 0.d0
double precision, allocatable :: H_jj(:),vec_tmp(:,:),eigval_tmp(:)
external htc_bi_ortho_calc_tdav
external htcdag_bi_ortho_calc_tdav
external htc_bi_ortho_calc_tdav_slow
external htcdag_bi_ortho_calc_tdav_slow
logical :: converged
do while (dabs(E_before-E_current).gt.thr)
it += 1
@ -66,7 +66,7 @@
do istate = N_states+1, n_states_diag
vec_tmp(istate,istate) = 1.d0
enddo
call davidson_general_diag_dressed_ext_rout_nonsym_b1space(vec_tmp, H_jj, dressing_dets,eigval_tmp, N_det, n_states, n_states_diag, converged, htc_bi_ortho_calc_tdav)
call davidson_general_diag_dressed_ext_rout_nonsym_b1space(vec_tmp, H_jj, dressing_dets,eigval_tmp, N_det, n_states, n_states_diag, converged, htc_bi_ortho_calc_tdav_slow)
print*,'outside Davidson'
print*,'eigval_tmp(1) = ',eigval_tmp(1)
do i = 1, N_det

5
src/tc_bi_ortho/tc_h_eigvectors.irp.f
View File

@ -207,8 +207,6 @@ end
else ! n_det > N_det_max_full
double precision, allocatable :: H_jj(:),vec_tmp(:,:)
external htc_bi_ortho_calc_tdav
external htcdag_bi_ortho_calc_tdav
external H_tc_u_0_opt
external H_tc_dagger_u_0_opt
external H_tc_s2_dagger_u_0_opt
@ -217,7 +215,7 @@ end
allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag))
do i = 1, N_det
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
call htilde_mu_mat_opt_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
enddo
print*,'---------------------------------'
@ -259,7 +257,6 @@ end
do istate = N_states+1, n_states_diag
vec_tmp(istate,istate) = 1.d0
enddo
!call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, htc_bi_ortho_calc_tdav)
!call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_u_0_opt)
converged = .False.
i_it = 0

16
src/tc_bi_ortho/tc_hmat.irp.f
View File

@ -9,33 +9,25 @@
implicit none
integer :: i, j
double precision :: hmono,htwoe,hthree,htot
double precision :: htot
PROVIDE N_int
i = 1
j = 1
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call htilde_mu_mat_opt_bi_ortho_tot(psi_det(1,1,j), psi_det(1,1,i), N_int, htot)
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hmono, htwoe, hthree, htot) &
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j, htot) &
!$OMP SHARED (N_det, psi_det, N_int,htilde_matrix_elmt_bi_ortho)
do i = 1, N_det
do j = 1, N_det
! < J | Htilde | I >
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call htilde_mu_mat_opt_bi_ortho_tot(psi_det(1,1,j), psi_det(1,1,i), N_int, htot)
!print *, ' hmono = ', hmono
!print *, ' htwoe = ', htwoe
!print *, ' hthree = ', hthree
htilde_matrix_elmt_bi_ortho(j,i) = htot
enddo
enddo
!$OMP END PARALLEL DO
! print*,'htilde_matrix_elmt_bi_ortho = '
! do i = 1, min(100,N_det)
! write(*,'(100(F16.10,X))')htilde_matrix_elmt_bi_ortho(1:min(100,N_det),i)
! enddo
END_PROVIDER

4
src/tc_bi_ortho/tc_som.irp.f
View File

@ -56,8 +56,8 @@ subroutine main()
U_SOM = 0.d0
do i = 1, N_det
if(i == i_HF) cycle
call htilde_mu_mat_bi_ortho(psi_det(1,1,i_HF), psi_det(1,1,i), N_int, hmono_1, htwoe_1, hthree_1, htot_1)
call htilde_mu_mat_bi_ortho(psi_det(1,1,i), psi_det(1,1,i_HF), N_int, hmono_2, htwoe_2, hthree_2, htot_2)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i_HF), psi_det(1,1,i), N_int, hmono_1, htwoe_1, hthree_1, htot_1)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i), psi_det(1,1,i_HF), N_int, hmono_2, htwoe_2, hthree_2, htot_2)
U_SOM += htot_1 * htot_2
enddo
U_SOM = 0.5d0 * U_SOM

9
src/tc_bi_ortho/tc_utils.irp.f
View File

@ -12,7 +12,7 @@ subroutine write_tc_energy()
do i = 1, N_det
do j = 1, N_det
!htot = htilde_matrix_elmt_bi_ortho(i,j)
call htilde_mu_mat_bi_ortho(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
E_TC = E_TC + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * htot
!E_TC = E_TC + leigvec_tc_bi_orth(i,k) * reigvec_tc_bi_orth(j,k) * htot
enddo
@ -38,15 +38,16 @@ subroutine write_tc_var()
implicit none
integer :: i, j, k
double precision :: hmono, htwoe, hthree, htot
double precision :: hmono, htwoe, hthree, htot_1j, htot_j1
double precision :: SIGMA_TC
do k = 1, n_states
SIGMA_TC = 0.d0
do j = 2, N_det
call htilde_mu_mat_bi_ortho(psi_det(1,1,1), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
SIGMA_TC = SIGMA_TC + htot * htot
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,1), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot_1j)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot_j1)
SIGMA_TC = SIGMA_TC + htot_1j * htot_j1
enddo
print *, " state : ", k

6
src/tc_bi_ortho/test_normal_order.irp.f
View File

@ -35,7 +35,7 @@ subroutine test
det_i = ref_bitmask
call do_single_excitation(det_i,h1,p1,s1,i_ok)
call do_single_excitation(det_i,h2,p2,s2,i_ok)
call htilde_mu_mat_bi_ortho(det_i,HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
call htilde_mu_mat_bi_ortho_slow(det_i,HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
hthree *= phase
@ -67,7 +67,7 @@ do h1 = 1, elec_alpha_num
if(i_ok.ne.1)cycle
call do_single_excitation(det_i,h2,p2,s2,i_ok)
if(i_ok.ne.1)cycle
call htilde_mu_mat_bi_ortho(det_i,ref_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
call htilde_mu_mat_bi_ortho_slow(det_i,ref_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
integer :: hh1, pp1, hh2, pp2, ss1, ss2
@ -103,7 +103,7 @@ do h1 = 1, elec_beta_num
if(i_ok.ne.1)cycle
call do_single_excitation(det_i,h2,p2,s2,i_ok)
if(i_ok.ne.1)cycle
call htilde_mu_mat_bi_ortho(det_i,ref_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
call htilde_mu_mat_bi_ortho_slow(det_i,ref_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
call decode_exc(exc, 2, hh1, pp1, hh2, pp2, ss1, ss2)

2
src/tc_bi_ortho/test_s2_tc.irp.f
View File

@ -91,7 +91,7 @@ subroutine routine_test_s2_davidson
external H_tc_s2_u_0_opt
allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag),energies(n_states_diag), s2(n_states_diag))
do i = 1, N_det
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
enddo
! Preparing the left-eigenvector
print*,'Computing the left-eigenvector '

187
src/tc_bi_ortho/test_tc_bi_ortho.irp.f
View File

@ -11,12 +11,17 @@ program tc_bi_ortho
touch read_wf
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call test_h_u0
! call test_h_u0
! call test_slater_tc_opt
! call timing_tot
! call timing_diag
! call timing_single
! call timing_double
call test_no()
!call test_no_aba()
!call test_no_aab()
!call test_no_aaa()
end
subroutine test_h_u0
@ -31,7 +36,7 @@ subroutine test_h_u0
u_0(i) = psi_r_coef_bi_ortho(i,1)
enddo
call H_tc_u_0_nstates_openmp(v_0_new,u_0,N_states,N_det, do_right)
call htc_bi_ortho_calc_tdav (v_0_ref,u_0,N_states,N_det)
call htc_bi_ortho_calc_tdav_slow (v_0_ref,u_0,N_states,N_det)
print*,'difference right '
accu = 0.d0
do i = 1, N_det
@ -42,7 +47,7 @@ subroutine test_h_u0
do_right = .False.
v_0_new = 0.d0
call H_tc_u_0_nstates_openmp(v_0_new,u_0,N_states,N_det, do_right)
call htcdag_bi_ortho_calc_tdav(v_0_ref_dagger,u_0,N_states,N_det, do_right)
call htcdag_bi_ortho_calc_tdav_slow(v_0_ref_dagger,u_0,N_states,N_det, do_right)
print*,'difference left'
accu = 0.d0
do i = 1, N_det
@ -63,7 +68,7 @@ subroutine test_slater_tc_opt
i_count = 0.d0
do i = 1, N_det
do j = 1,N_det
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hnewmono, hnewtwoe, hnewthree, hnewtot)
if(dabs(htot).gt.1.d-15)then
i_count += 1.D0
@ -99,7 +104,7 @@ subroutine timing_tot
do j = 1, N_det
! call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
i_count += 1.d0
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
enddo
enddo
call wall_time(wall1)
@ -146,7 +151,7 @@ subroutine timing_diag
do i = 1, N_det
do j = i,i
i_count += 1.d0
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
enddo
enddo
call wall_time(wall1)
@ -183,7 +188,7 @@ subroutine timing_single
if(degree.ne.1)cycle
i_count += 1.d0
call wall_time(wall0)
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call wall_time(wall1)
accu += wall1 - wall0
enddo
@ -225,7 +230,7 @@ subroutine timing_double
if(degree.ne.2)cycle
i_count += 1.d0
call wall_time(wall0)
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call wall_time(wall1)
accu += wall1 - wall0
enddo
@ -252,3 +257,169 @@ subroutine timing_double
end
! ---
subroutine test_no()
implicit none
integer :: i, j, k, l
double precision :: accu, contrib, new, ref, thr
print*, ' testing normal_two_body_bi_orth ...'
thr = 1d-8
PROVIDE normal_two_body_bi_orth_old
PROVIDE normal_two_body_bi_orth
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = normal_two_body_bi_orth (l,k,j,i)
ref = normal_two_body_bi_orth_old(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem on normal_two_body_bi_orth'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on normal_two_body_bi_orth = ', accu / dble(mo_num)**4
return
end
! ---
subroutine test_no_aba()
implicit none
integer :: i, j, k, l
double precision :: accu, contrib, new, ref, thr
print*, ' testing no_aba_contraction ...'
thr = 1d-8
PROVIDE no_aba_contraction_v0
PROVIDE no_aba_contraction
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = no_aba_contraction (l,k,j,i)
ref = no_aba_contraction_v0(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem on no_aba_contraction'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on no_aba_contraction = ', accu / dble(mo_num)**4
return
end
! ---
subroutine test_no_aab()
implicit none
integer :: i, j, k, l
double precision :: accu, contrib, new, ref, thr
print*, ' testing no_aab_contraction ...'
thr = 1d-8
PROVIDE no_aab_contraction_v0
PROVIDE no_aab_contraction
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = no_aab_contraction (l,k,j,i)
ref = no_aab_contraction_v0(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem on no_aab_contraction'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on no_aab_contraction = ', accu / dble(mo_num)**4
return
end
! ---
subroutine test_no_aaa()
implicit none
integer :: i, j, k, l
double precision :: accu, contrib, new, ref, thr
print*, ' testing no_aaa_contraction ...'
thr = 1d-8
PROVIDE no_aaa_contraction_v0
PROVIDE no_aaa_contraction
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = no_aaa_contraction (l,k,j,i)
ref = no_aaa_contraction_v0(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem on no_aaa_contraction'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on no_aaa_contraction = ', accu / dble(mo_num)**4
return
end
! ---

7
src/tc_bi_ortho/test_tc_fock.irp.f
View File

@ -25,8 +25,7 @@ subroutine test_3e
implicit none
double precision :: integral_aaa,integral_aab,integral_abb,integral_bbb,accu
double precision :: hmono, htwoe, hthree, htot
call htilde_mu_mat_bi_ortho(ref_bitmask, ref_bitmask, N_int, hmono, htwoe, hthree, htot)
! call diag_htilde_three_body_ints_bi_ort(N_int, ref_bitmask, hthree)
call htilde_mu_mat_bi_ortho_slow(ref_bitmask, ref_bitmask, N_int, hmono, htwoe, hthree, htot)
print*,'hmono = ',hmono
print*,'htwoe = ',htwoe
print*,'hthree= ',hthree
@ -88,7 +87,7 @@ subroutine routine_3()
print*, ' excited det'
call debug_det(det_i, N_int)
call htilde_mu_mat_bi_ortho(det_i, ref_bitmask, N_int, hmono, htwoe, hthree, htilde_ij)
call htilde_mu_mat_bi_ortho_slow(det_i, ref_bitmask, N_int, hmono, htwoe, hthree, htilde_ij)
if(dabs(hthree).lt.1.d-10)cycle
ref = hthree
if(s1 == 1)then
@ -156,7 +155,7 @@ subroutine routine_tot()
stop
endif
call htilde_mu_mat_bi_ortho(det_i, ref_bitmask, N_int, hmono, htwoe, hthree, htilde_ij)
call htilde_mu_mat_bi_ortho_slow(det_i, ref_bitmask, N_int, hmono, htwoe, hthree, htilde_ij)
print*,htilde_ij
if(dabs(htilde_ij).lt.1.d-10)cycle
print*, ' excited det'

30
src/tc_keywords/EZFIO.cfg
View File

@ -16,6 +16,24 @@ doc: If |true|, three-body terms are included
interface: ezfio,provider,ocaml
default: True
[three_e_3_idx_term]
type: logical
doc: If |true|, the diagonal 3-idx terms of the 3-e interaction are taken
interface: ezfio,provider,ocaml
default: True
[three_e_4_idx_term]
type: logical
doc: If |true|, the off-diagonal 4-idx terms of the 3-e interaction are taken
interface: ezfio,provider,ocaml
default: True
[three_e_5_idx_term]
type: logical
doc: If |true|, the off-diagonal 5-idx terms of the 3-e interaction are taken
interface: ezfio,provider,ocaml
default: True
[pure_three_body_h_tc]
type: logical
doc: If |true|, pure triple excitation three-body terms are included
@ -112,6 +130,12 @@ doc: exponents of the 1-body Jastrow
interface: ezfio
size: (nuclei.nucl_num)
[j1b_pen_coef]
type: double precision
doc: coefficients of the 1-body Jastrow
interface: ezfio
size: (nuclei.nucl_num)
[j1b_coeff]
type: double precision
doc: coeff of the 1-body Jastrow
@ -130,6 +154,12 @@ doc: a parameter used to define mu(r)
interface: ezfio, provider, ocaml
default: 6.203504908994001e-1
[beta_rho_power]
type: double precision
doc: a parameter used to define mu(r)
interface: ezfio, provider, ocaml
default: 0.5
[thr_degen_tc]
type: Threshold
doc: Threshold to determine if two orbitals are degenerate in TCSCF in order to avoid random quasi orthogonality between the right- and left-eigenvector for the same eigenvalue

63
src/tc_keywords/j1b_pen.irp.f
View File

@ -1,17 +1,22 @@
! ---
BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
BEGIN_PROVIDER [ double precision, j1b_pen , (nucl_num) ]
&BEGIN_PROVIDER [ double precision, j1b_pen_coef, (nucl_num) ]
BEGIN_DOC
! exponents of the 1-body Jastrow
! parameters of the 1-body Jastrow
END_DOC
implicit none
logical :: exists
integer :: i
integer :: ierr
PROVIDE ezfio_filename
! ---
if (mpi_master) then
call ezfio_has_tc_keywords_j1b_pen(exists)
endif
@ -23,7 +28,6 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST(j1b_pen, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read j1b_pen with MPI'
@ -31,7 +35,6 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
IRP_ENDIF
if (exists) then
if (mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: j1b_pen ] <<<<< ..'
call ezfio_get_tc_keywords_j1b_pen(j1b_pen)
@ -42,19 +45,54 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
endif
IRP_ENDIF
endif
else
integer :: i
do i = 1, nucl_num
j1b_pen(i) = 1d5
enddo
endif
print*,'parameters for nuclei jastrow'
do i = 1, nucl_num
print*,'i,Z,j1b_pen(i)',i,nucl_charge(i),j1b_pen(i)
enddo
! ---
if (mpi_master) then
call ezfio_has_tc_keywords_j1b_pen_coef(exists)
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
call MPI_BCAST(j1b_pen_coef, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read j1b_pen_coef with MPI'
endif
IRP_ENDIF
if (exists) then
if (mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: j1b_pen_coef ] <<<<< ..'
call ezfio_get_tc_keywords_j1b_pen_coef(j1b_pen_coef)
IRP_IF MPI
call MPI_BCAST(j1b_pen_coef, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read j1b_pen_coef with MPI'
endif
IRP_ENDIF
endif
else
do i = 1, nucl_num
j1b_pen_coef(i) = 1d0
enddo
endif
! ---
print *, ' parameters for nuclei jastrow'
print *, ' i, Z, j1b_pen, j1b_pen_coef'
do i = 1, nucl_num
print *, i, nucl_charge(i), j1b_pen(i), j1b_pen_coef(i)
enddo
END_PROVIDER
@ -114,3 +152,4 @@ BEGIN_PROVIDER [ double precision, j1b_coeff, (nucl_num) ]
END_PROVIDER
! ---

39
src/tc_scf/rh_tcscf_diis.irp.f
View File

@ -11,6 +11,7 @@ subroutine rh_tcscf_diis()
integer :: i, j, it
integer :: dim_DIIS, index_dim_DIIS
logical :: converged
double precision :: etc_tot, etc_1e, etc_2e, etc_3e, e_save, e_delta
double precision :: tc_grad, g_save, g_delta, g_delta_th
double precision :: level_shift_save, rate_th
@ -92,8 +93,9 @@ subroutine rh_tcscf_diis()
PROVIDE FQS_SQF_ao Fock_matrix_tc_ao_tot
converged = .false.
!do while((tc_grad .gt. dsqrt(thresh_tcscf)) .and. (er_DIIS .gt. dsqrt(thresh_tcscf)))
do while(er_DIIS .gt. dsqrt(thresh_tcscf))
do while(.not. converged)
call wall_time(t0)
@ -218,21 +220,56 @@ subroutine rh_tcscf_diis()
!g_delta_th = dabs(tc_grad) ! g_delta)
er_delta_th = dabs(er_DIIS) !er_delta)
converged = er_DIIS .lt. dsqrt(thresh_tcscf)
call wall_time(t1)
!write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
! it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, tc_grad, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
! Write data in JSON file
call lock_io
if (it == 1) then
write(json_unit, json_dict_uopen_fmt)
else
write(json_unit, json_dict_close_uopen_fmt)
endif
write(json_unit, json_int_fmt) ' iteration ', it
write(json_unit, json_real_fmt) ' SCF TC Energy ', etc_tot
write(json_unit, json_real_fmt) ' E(1e) ', etc_1e
write(json_unit, json_real_fmt) ' E(2e) ', etc_2e
write(json_unit, json_real_fmt) ' E(3e) ', etc_3e
write(json_unit, json_real_fmt) ' delta Energy ', e_delta
write(json_unit, json_real_fmt) ' DIIS error ', er_DIIS
write(json_unit, json_real_fmt) ' level_shift ', level_shift_tcscf
write(json_unit, json_real_fmt) ' DIIS ', dim_DIIS
write(json_unit, json_real_fmt) ' Wall time (min)', (t1-t0)/60.d0
call unlock_io
if(er_delta .lt. 0.d0) then
call ezfio_set_tc_scf_bitc_energy(etc_tot)
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
write(json_unit, json_true_fmt) 'saved'
else
write(json_unit, json_false_fmt) 'saved'
endif
call lock_io
if (converged) then
write(json_unit, json_true_fmtx) 'converged'
else
write(json_unit, json_false_fmtx) 'converged'
endif
call unlock_io
if(qp_stop()) exit
enddo
write(json_unit, json_dict_close_fmtx)
! ---
print *, ' TCSCF DIIS converged !'

4
src/tc_scf/tc_scf.irp.f
View File

@ -8,6 +8,8 @@ program tc_scf
implicit none
write(json_unit,json_array_open_fmt) 'tc-scf'
print *, ' starting ...'
my_grid_becke = .True.
@ -57,6 +59,8 @@ program tc_scf
endif
write(json_unit,json_array_close_fmtx)
call json_close
end

1
src/tools/print_wf.irp.f
View File

@ -47,6 +47,7 @@ subroutine routine
do i = 1, min(N_det_print_wf,N_det)
print*,''
print*,'i = ',i
print *,psi_det_sorted(1,1,i)
call debug_det(psi_det_sorted(1,1,i),N_int)
call get_excitation_degree(psi_det_sorted(1,1,i),psi_det_sorted(1,1,1),degree,N_int)
print*,'degree = ',degree

30
src/trexio/EZFIO.cfg
View File

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

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

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

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

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

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

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

307
src/utils/integration.irp.f
View File

@ -56,7 +56,7 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
! * [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
!
! WARNING ::: IF fact_k is too smal then:
! WARNING ::: IF fact_k is too smal then:
! returns a "s" function centered in zero
! with an inifinite exponent and a zero polynom coef
END_DOC
@ -86,7 +86,7 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
!DIR$ FORCEINLINE
call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center)
if (fact_k < thresh) then
! IF fact_k is too smal then:
! IF fact_k is too smal then:
! returns a "s" function centered in zero
! with an inifinite exponent and a zero polynom coef
P_center = 0.d0
@ -468,8 +468,6 @@ end subroutine
subroutine multiply_poly(b,nb,c,nc,d,nd)
implicit none
BEGIN_DOC
@ -484,33 +482,292 @@ subroutine multiply_poly(b,nb,c,nc,d,nd)
integer :: ndtmp
integer :: ib, ic, id, k
if(ior(nc,nb) >= 0) then ! True if nc>=0 and nb>=0
continue
else
return
endif
ndtmp = nb+nc
if(ior(nc,nb) < 0) return !False if nc>=0 and nb>=0
select case (nb)
case (0)
call multiply_poly_b0(b,c,nc,d,nd)
return
case (1)
call multiply_poly_b1(b,c,nc,d,nd)
return
case (2)
call multiply_poly_b2(b,c,nc,d,nd)
return
end select
select case (nc)
case (0)
call multiply_poly_c0(b,nb,c,d,nd)
return
case (1)
call multiply_poly_c1(b,nb,c,d,nd)
return
case (2)
call multiply_poly_c2(b,nb,c,d,nd)
return
end select
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
subroutine multiply_poly_b0(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:nc)
integer :: ndtmp
integer :: ic, id, k
if(nc < 0) return !False if nc>=0
do ic = 0,nc
d(ic) = d(ic) + c(ic) * b(0)
enddo
do ib=1,nb
d(ib) = d(ib) + c(0) * b(ib)
do ic = 1,nc
d(ib+ic) = d(ib+ic) + c(ic) * b(ib)
enddo
enddo
do nd = ndtmp,0,-1
if (d(nd) == 0.d0) then
cycle
endif
exit
do nd = nc,0,-1
if (d(nd) /= 0.d0) exit
enddo
end
subroutine multiply_poly_b1(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 :: ndtmp
integer :: ib, ic, id, k
if(nc < 0) return !False if nc>=0
select case (nc)
case (0)
d(0) = d(0) + c(0) * b(0)
d(1) = d(1) + c(0) * b(1)
case (1)
d(0) = d(0) + c(0) * b(0)
d(1) = d(1) + c(0) * b(1) + c(1) * b(0)
d(2) = d(2) + c(1) * b(1)
case default
d(0) = d(0) + c(0) * b(0)
do ic = 1,nc
d(ic) = d(ic) + c(ic) * b(0) + c(ic-1) * b(1)
enddo
d(nc+1) = d(nc+1) + c(nc) * b(1)
end select
do nd = 1+nc,0,-1
if (d(nd) /= 0.d0) exit
enddo
end
subroutine multiply_poly_b2(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 :: ndtmp
integer :: ib, ic, id, k
if(nc < 0) return !False if nc>=0
select case (nc)
case (0)
d(0) = d(0) + c(0) * b(0)
d(1) = d(1) + c(0) * b(1)
d(2) = d(2) + c(0) * b(2)
case (1)
d(0) = d(0) + c(0) * b(0)
d(1) = d(1) + c(0) * b(1) + c(1) * b(0)
d(2) = d(2) + c(0) * b(2) + c(1) * b(1)
d(3) = d(3) + c(1) * b(2)
case (2)
d(0) = d(0) + c(0) * b(0)
d(1) = d(1) + c(0) * b(1) + c(1) * b(0)
d(2) = d(2) + c(0) * b(2) + c(1) * b(1) + c(2) * b(0)
d(3) = d(3) + c(2) * b(1) + c(1) * b(2)
d(4) = d(4) + c(2) * b(2)
case default
d(0) = d(0) + c(0) * b(0)
d(1) = d(1) + c(0) * b(1) + c(1) * b(0)
do ic = 2,nc
d(ic) = d(ic) + c(ic) * b(0) + c(ic-1) * b(1) + c(ic-2) * b(2)
enddo
d(nc+1) = d(nc+1) + c(nc) * b(1) + c(nc-1) * b(2)
d(nc+2) = d(nc+2) + c(nc) * b(2)
end select
do nd = 2+nc,0,-1
if (d(nd) /= 0.d0) exit
enddo
end
subroutine multiply_poly_c0(b,nb,c,d,nd)
implicit none
BEGIN_DOC
! Multiply two polynomials
! D(t) += B(t)*C(t)
END_DOC
integer, intent(in) :: nb
integer, intent(out) :: nd
double precision, intent(in) :: b(0:nb), c(0:0)
double precision, intent(inout) :: d(0:nb)
integer :: ndtmp
integer :: ib, ic, id, k
if(nb < 0) return !False if nb>=0
do ib=0,nb
d(ib) = d(ib) + c(0) * b(ib)
enddo
do nd = nb,0,-1
if (d(nd) /= 0.d0) exit
enddo
end
subroutine multiply_poly_c1(b,nb,c,d,nd)
implicit none
BEGIN_DOC
! Multiply two polynomials
! D(t) += B(t)*C(t)
END_DOC
integer, intent(in) :: nb
integer, intent(out) :: nd
double precision, intent(in) :: b(0:nb), c(0:1)
double precision, intent(inout) :: d(0:nb+1)
integer :: ndtmp
integer :: ib, ic, id, k
if(nb < 0) return !False if nb>=0
select case (nb)
case (0)
d(0) = d(0) + c(0) * b(0)
d(1) = d(1) + c(1) * b(0)
case (1)
d(0) = d(0) + c(0) * b(0)
d(1) = d(1) + c(0) * b(1) + c(1) * b(0)
d(2) = d(2) + c(1) * b(1)
case default
d(0) = d(0) + c(0) * b(0)
do ib=1,nb
d(ib) = d(ib) + c(0) * b(ib) + c(1) * b(ib-1)
enddo
d(nb+1) = d(nb+1) + c(1) * b(nb)
end select
do nd = nb+1,0,-1
if (d(nd) /= 0.d0) exit
enddo
end
subroutine multiply_poly_c2(b,nb,c,d,nd)
implicit none
BEGIN_DOC
! Multiply two polynomials
! D(t) += B(t)*C(t)
END_DOC
integer, intent(in) :: nb
integer, intent(out) :: nd
double precision, intent(in) :: b(0:nb), c(0:2)
double precision, intent(inout) :: d(0:nb+2)
integer :: ndtmp
integer :: ib, ic, id, k
if(nb < 0) return !False if nb>=0
select case (nb)
case (0)
d(0) = d(0) + c(0) * b(0)
d(1) = d(1) + c(1) * b(0)
d(2) = d(2) + c(2) * b(0)
case (1)
d(0) = d(0) + c(0) * b(0)
d(1) = d(1) + c(0) * b(1) + c(1) * b(0)
d(2) = d(2) + c(1) * b(1) + c(2) * b(0)
d(3) = d(3) + c(2) * b(1)
case (2)
d(0) = d(0) + c(0) * b(0)
d(1) = d(1) + c(0) * b(1) + c(1) * b(0)
d(2) = d(2) + c(0) * b(2) + c(1) * b(1) + c(2) * b(0)
d(3) = d(3) + c(1) * b(2) + c(2) * b(1)
d(4) = d(4) + c(2) * b(2)
case default
d(0) = d(0) + c(0) * b(0)
d(1) = d(1) + c(0) * b(1) + c(1) * b(0)
do ib=2,nb
d(ib) = d(ib) + c(0) * b(ib) + c(1) * b(ib-1) + c(2) * b(ib-2)
enddo
d(nb+1) = d(nb+1) + c(1) * b(nb) + c(2) * b(nb-1)
d(nb+2) = d(nb+2) + c(2) * b(nb)
end select
do nd = nb+2,0,-1
if (d(nd) /= 0.d0) exit
enddo
end
subroutine multiply_poly_v(b,nb,c,nc,d,nd,n_points)
implicit none
BEGIN_DOC
@ -685,11 +942,11 @@ end subroutine recentered_poly2_v
subroutine recentered_poly2_v0(P_new, lda, x_A, LD_xA, x_P, a, n_points)
BEGIN_DOC
!
!
! Recenter two polynomials. Special case for b=(0,0,0)
!
!
! (x - A)^a (x - B)^0 = (x - P + P - A)^a (x - Q + Q - B)^0
! = (x - P + P - A)^a
! = (x - P + P - A)^a
!
END_DOC

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