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Fixes for numerical orbitals in qp_import

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This commit is contained in:
Anthony Scemama 2023-05-30 13:48:34 +02:00
parent 5817bbf573
commit f0ad63966a
4 changed files with 236 additions and 98 deletions
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13
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 get_default = Qpackage.get_ezfio_default "ao_basis";;
let read_ao_basis () = let read_ao_basis () =
Ezfio.get_ao_basis_ao_basis () let result =
|> AO_basis_name.of_string Ezfio.get_ao_basis_ao_basis ()
in
if result <> "None" then
AO_basis_name.of_string result
else failwith "No basis"
;; ;;
let read_ao_num () = let read_ao_num () =
@ -267,7 +271,10 @@ end = struct
|> Ezfio.set_ao_basis_ao_md5 ; |> Ezfio.set_ao_basis_ao_md5 ;
Some result Some result
with with
| _ -> (Ezfio.set_ao_basis_ao_md5 "None" ; None) | _ -> ( "None"
|> Digest.string
|> Digest.to_hex
|> Ezfio.set_ao_basis_ao_md5 ; None)
;; ;;

5
ocaml/Input_mo_basis.ml
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@ -56,7 +56,10 @@ end = struct
let read_ao_md5 () = let read_ao_md5 () =
let ao_md5 = let ao_md5 =
match (Input_ao_basis.Ao_basis.read ()) with match (Input_ao_basis.Ao_basis.read ()) with
| None -> failwith "Unable to read AO basis" | None -> ("None"
|> Digest.string
|> Digest.to_hex
|> MD5.of_string)
| Some result -> Input_ao_basis.Ao_basis.to_md5 result | Some result -> Input_ao_basis.Ao_basis.to_md5 result
in in
let result = let result =

146
scripts/qp_import_trexio.py
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@ -132,60 +132,113 @@ def write_ezfio(trexio_filename, filename):
try: try:
basis_type = trexio.read_basis_type(trexio_file) basis_type = trexio.read_basis_type(trexio_file)
if basis_type.lower() not in ["gaussian", "slater"]: if basis_type.lower() in ["gaussian", "slater"]:
raise TypeError shell_num = trexio.read_basis_shell_num(trexio_file)
prim_num = trexio.read_basis_prim_num(trexio_file)
ang_mom = trexio.read_basis_shell_ang_mom(trexio_file)
nucl_index = trexio.read_basis_nucleus_index(trexio_file)
exponent = trexio.read_basis_exponent(trexio_file)
coefficient = trexio.read_basis_coefficient(trexio_file)
shell_index = trexio.read_basis_shell_index(trexio_file)
ao_shell = trexio.read_ao_shell(trexio_file)
shell_num = trexio.read_basis_shell_num(trexio_file) ezfio.set_basis_basis("Read from TREXIO")
prim_num = trexio.read_basis_prim_num(trexio_file) ezfio.set_ao_basis_ao_basis("Read from TREXIO")
ang_mom = trexio.read_basis_shell_ang_mom(trexio_file) ezfio.set_basis_shell_num(shell_num)
nucl_index = trexio.read_basis_nucleus_index(trexio_file) ezfio.set_basis_prim_num(prim_num)
exponent = trexio.read_basis_exponent(trexio_file) ezfio.set_basis_shell_ang_mom(ang_mom)
coefficient = trexio.read_basis_coefficient(trexio_file) ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
shell_index = trexio.read_basis_shell_index(trexio_file) ezfio.set_basis_prim_expo(exponent)
ao_shell = trexio.read_ao_shell(trexio_file) ezfio.set_basis_prim_coef(coefficient)
ezfio.set_basis_basis("Read from TREXIO") nucl_shell_num = []
ezfio.set_basis_shell_num(shell_num) prev = None
ezfio.set_basis_prim_num(prim_num) m = 0
ezfio.set_basis_shell_ang_mom(ang_mom) for i in ao_shell:
ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ]) if i != prev:
ezfio.set_basis_prim_expo(exponent) m += 1
ezfio.set_basis_prim_coef(coefficient) if prev is None or nucl_index[i] != nucl_index[prev]:
nucl_shell_num.append(m)
m = 0
prev = i
assert (len(nucl_shell_num) == nucl_num)
nucl_shell_num = [] shell_prim_num = []
prev = None prev = shell_index[0]
m = 0 count = 0
for i in ao_shell: for i in shell_index:
if i != prev: if i != prev:
m += 1 shell_prim_num.append(count)
if prev is None or nucl_index[i] != nucl_index[prev]: count = 0
nucl_shell_num.append(m) count += 1
m = 0 prev = i
prev = i shell_prim_num.append(count)
assert (len(nucl_shell_num) == nucl_num)
shell_prim_num = [] assert (len(shell_prim_num) == shell_num)
prev = shell_index[0]
count = 0
for i in shell_index:
if i != prev:
shell_prim_num.append(count)
count = 0
count += 1
prev = i
shell_prim_num.append(count)
assert (len(shell_prim_num) == shell_num) ezfio.set_basis_shell_prim_num(shell_prim_num)
ezfio.set_basis_shell_index([x+1 for x in shell_index])
ezfio.set_basis_shell_prim_num(shell_prim_num) ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
ezfio.set_basis_shell_index([x+1 for x in shell_index])
ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
shell_factor = trexio.read_basis_shell_factor(trexio_file) shell_factor = trexio.read_basis_shell_factor(trexio_file)
prim_factor = trexio.read_basis_prim_factor(trexio_file) prim_factor = trexio.read_basis_prim_factor(trexio_file)
print("OK") elif basis_type.lower() == "numerical":
shell_num = trexio.read_basis_shell_num(trexio_file)
prim_num = shell_num
ang_mom = trexio.read_basis_shell_ang_mom(trexio_file)
nucl_index = trexio.read_basis_nucleus_index(trexio_file)
exponent = [1.]*prim_num
coefficient = [1.]*prim_num
shell_index = [i for i in range(shell_num)]
ao_shell = trexio.read_ao_shell(trexio_file)
ezfio.set_basis_basis("None")
ezfio.set_ao_basis_ao_basis("None")
ezfio.set_basis_shell_num(shell_num)
ezfio.set_basis_prim_num(prim_num)
ezfio.set_basis_shell_ang_mom(ang_mom)
ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
ezfio.set_basis_prim_expo(exponent)
ezfio.set_basis_prim_coef(coefficient)
nucl_shell_num = []
prev = None
m = 0
for i in ao_shell:
if i != prev:
m += 1
if prev is None or nucl_index[i] != nucl_index[prev]:
nucl_shell_num.append(m)
m = 0
prev = i
assert (len(nucl_shell_num) == nucl_num)
shell_prim_num = []
prev = shell_index[0]
count = 0
for i in shell_index:
if i != prev:
shell_prim_num.append(count)
count = 0
count += 1
prev = i
shell_prim_num.append(count)
assert (len(shell_prim_num) == shell_num)
ezfio.set_basis_shell_prim_num(shell_prim_num)
ezfio.set_basis_shell_index([x+1 for x in shell_index])
ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
shell_factor = trexio.read_basis_shell_factor(trexio_file)
prim_factor = [1.]*prim_num
else:
raise TypeError
print(basis_type)
except: except:
print("None") print("None")
ezfio.set_ao_basis_ao_cartesian(True) ezfio.set_ao_basis_ao_cartesian(True)
@ -262,7 +315,6 @@ def write_ezfio(trexio_filename, filename):
# ezfio.set_ao_basis_ao_prim_num_max(prim_num_max) # ezfio.set_ao_basis_ao_prim_num_max(prim_num_max)
ezfio.set_ao_basis_ao_coef(coef) ezfio.set_ao_basis_ao_coef(coef)
ezfio.set_ao_basis_ao_expo(expo) ezfio.set_ao_basis_ao_expo(expo)
ezfio.set_ao_basis_ao_basis("Read from TREXIO")
print("OK") print("OK")

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

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