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

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This commit is contained in:
eginer 2025-01-23 12:55:22 +01:00
commit 42fff288d5
45 changed files with 712 additions and 715 deletions
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17
etc/qp.rc
View File

@ -190,21 +190,8 @@ _qp_Complete()
;;
esac;;
set_file)
# Caching the search results to reduce repeated find calls
if [[ -z "$QP_FILE_CACHE" || "$CACHE_DIR" != "$PWD" ]]; then
CACHE_DIR="$PWD"
QP_FILE_CACHE=$(find . -type f -name .version -exec dirname {} \; | sed 's/\/\.version$//')
fi
# Support for relative paths
prefix=$(dirname "${cur}")
if [[ "$prefix" != "." ]]; then
dirs=$(echo "$QP_FILE_CACHE" | grep "^$prefix")
else
dirs="$QP_FILE_CACHE"
fi
COMPREPLY=( $(compgen -W "$dirs" -- "$cur") )
compopt -o nospace
COMPREPLY=( $(compgen -d -- "$cur") )
return 0
;;
plugins)

44
ocaml/Input_ao_basis.ml
View File

@ -13,8 +13,6 @@ module Ao_basis : sig
ao_coef : AO_coef.t array;
ao_expo : AO_expo.t array;
ao_cartesian : bool;
ao_normalized : bool;
primitives_normalized : bool;
} [@@deriving sexp]
;;
val read : unit -> t option
@ -36,8 +34,6 @@ end = struct
ao_coef : AO_coef.t array;
ao_expo : AO_expo.t array;
ao_cartesian : bool;
ao_normalized : bool;
primitives_normalized : bool;
} [@@deriving sexp]
;;
@ -133,24 +129,6 @@ end = struct
Ezfio.get_ao_basis_ao_cartesian ()
;;
let read_ao_normalized () =
if not (Ezfio.has_ao_basis_ao_normalized()) then
get_default "ao_normalized"
|> bool_of_string
|> Ezfio.set_ao_basis_ao_normalized
;
Ezfio.get_ao_basis_ao_normalized ()
;;
let read_primitives_normalized () =
if not (Ezfio.has_ao_basis_primitives_normalized()) then
get_default "primitives_normalized"
|> bool_of_string
|> Ezfio.set_ao_basis_primitives_normalized
;
Ezfio.get_ao_basis_primitives_normalized ()
;;
let to_long_basis b =
let ao_num = AO_number.to_int b.ao_num in
let gto_array = Array.init (AO_number.to_int b.ao_num)
@ -213,8 +191,6 @@ end = struct
ao_coef ;
ao_expo ;
ao_cartesian ;
ao_normalized ;
primitives_normalized ;
} = b
in
write_md5 b ;
@ -247,8 +223,6 @@ end = struct
~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ;
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
@ -280,8 +254,6 @@ end = struct
ao_coef = read_ao_coef () ;
ao_expo = read_ao_expo () ;
ao_cartesian = read_ao_cartesian () ;
ao_normalized = read_ao_normalized () ;
primitives_normalized = read_primitives_normalized () ;
}
in
to_md5 result
@ -392,8 +364,6 @@ end = struct
{ ao_basis = name ;
ao_num ; ao_prim_num ; ao_prim_num_max ; ao_nucl ;
ao_power ; ao_coef ; ao_expo ; ao_cartesian ;
ao_normalized = bool_of_string @@ get_default "ao_normalized";
primitives_normalized = bool_of_string @@ get_default "primitives_normalized";
}
;;
@ -448,14 +418,6 @@ Cartesian coordinates (6d,10f,...) ::
ao_cartesian = %s
Use normalized primitive functions ::
primitives_normalized = %s
Use normalized basis functions ::
ao_normalized = %s
Basis set (read-only) ::
%s
@ -469,8 +431,6 @@ Basis set (read-only) ::
" (AO_basis_name.to_string b.ao_basis)
(string_of_bool b.ao_cartesian)
(string_of_bool b.primitives_normalized)
(string_of_bool b.ao_normalized)
(Basis.to_string short_basis
|> String_ext.split ~on:'\n'
|> list_map (fun x-> " "^x)
@ -507,8 +467,6 @@ ao_power = %s
ao_coef = %s
ao_expo = %s
ao_cartesian = %s
ao_normalized = %s
primitives_normalized = %s
md5 = %s
"
(AO_basis_name.to_string b.ao_basis)
@ -525,8 +483,6 @@ md5 = %s
(b.ao_expo |> Array.to_list |> list_map AO_expo.to_string
|> String.concat ", ")
(b.ao_cartesian |> string_of_bool)
(b.ao_normalized |> string_of_bool)
(b.primitives_normalized |> string_of_bool)
(to_md5 b |> MD5.to_string )
;;

28
scripts/qp_import_trexio.py
View File

@ -191,11 +191,14 @@ def write_ezfio(trexio_filename, filename):
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)
for i,p in enumerate(prim_factor):
coefficient[i] *= prim_factor[i]
ezfio.set_ao_basis_primitives_normalized(True)
ezfio.set_basis_prim_normalization_factor(prim_factor)
ezfio.set_basis_primitives_normalized(True)
ezfio.set_basis_ao_normalized(False)
shell_factor = trexio.read_basis_shell_factor(trexio_file)
for i, shell_idx in enumerate(shell_index):
coefficient[i] *= shell_factor[shell_idx]
ezfio.set_basis_prim_coef(coefficient)
elif basis_type.lower() == "numerical":
@ -247,7 +250,6 @@ def write_ezfio(trexio_filename, filename):
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)
else:
raise TypeError
@ -317,13 +319,18 @@ def write_ezfio(trexio_filename, filename):
exponent.append(expo[i])
num_prim.append(num_prim0[i])
print (len(coefficient), ao_num)
assert (len(coefficient) == ao_num)
ezfio.set_ao_basis_ao_power(power_x + power_y + power_z)
ezfio.set_ao_basis_ao_prim_num(num_prim)
prim_num_max = max( [ len(x) for x in coefficient ] )
ao_normalization = trexio.read_ao_normalization(trexio_file_cart)
for i, coef in enumerate(coefficient):
for j in range(len(coef)):
coef[j] *= ao_normalization[i]
for i in range(ao_num):
coefficient[i] += [0. for j in range(len(coefficient[i]), prim_num_max)]
exponent [i] += [0. for j in range(len(exponent[i]), prim_num_max)]
@ -338,7 +345,6 @@ def write_ezfio(trexio_filename, filename):
coef.append(coefficient[j])
expo.append(exponent[j])
# 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)
@ -388,14 +394,6 @@ def write_ezfio(trexio_filename, filename):
# Read coefs from temporary cartesian file created in the AO section
MoMatrix = trexio.read_mo_coefficient(trexio_file_cart)
# Renormalize MO coefs if needed
if trexio.has_ao_normalization(trexio_file_cart):
ezfio.set_ao_basis_ao_normalized(False)
norm = trexio.read_ao_normalization(trexio_file_cart)
# for j in range(mo_num):
# for i,f in enumerate(norm):
# MoMatrix[i,j] *= f
ezfio.set_mo_basis_mo_coef(MoMatrix)
mo_occ = [ 0. for i in range(mo_num) ]

12
src/ao_basis/EZFIO.cfg
View File

@ -55,18 +55,6 @@ doc: If |true|, use |AOs| in Cartesian coordinates (6d,10f,...)
interface: ezfio, provider
default: false
[ao_normalized]
type: logical
doc: Use normalized basis functions
interface: ezfio, provider
default: true
[primitives_normalized]
type: logical
doc: Use normalized primitive functions
interface: ezfio, provider
default: true
[use_cgtos]
type: logical
doc: If true, use cgtos for AO integrals

3
src/ao_basis/aos.irp.f
View File

@ -82,10 +82,11 @@ END_PROVIDER
enddo
ao_coef_normalization_factor(i) = 1.d0/dsqrt(norm)
if (.not.ao_normalized) then
if (ao_normalized) then
do j=1,ao_prim_num(i)
ao_coef_normalized(i,j) = ao_coef_normalized(i,j) * ao_coef_normalization_factor(i)
enddo
else
ao_coef_normalization_factor(i) = 1.d0
endif
enddo

12
src/basis/EZFIO.cfg
View File

@ -73,3 +73,15 @@ size: (basis.prim_num)
interface: ezfio, provider
[primitives_normalized]
type: logical
doc: If true, assume primitive basis functions are normalized
interface: ezfio, provider, ocaml
default: true
[ao_normalized]
type: logical
doc: If true, normalize the basis functions
interface: ezfio, provider, ocaml
default: false

17
src/basis/basis.irp.f
View File

@ -6,6 +6,11 @@ BEGIN_PROVIDER [ double precision, shell_normalization_factor , (shell_num) ]
logical :: has
PROVIDE ezfio_filename
if (.not.ao_normalized) then
shell_normalization_factor = 1.d0
return
endif
if (mpi_master) then
if (size(shell_normalization_factor) == 0) return
@ -70,6 +75,12 @@ BEGIN_PROVIDER [ double precision, prim_normalization_factor , (prim_num) ]
logical :: has
PROVIDE ezfio_filename
if (.not.primitives_normalized) then
prim_normalization_factor(:) = 1.d0
return
endif
if (mpi_master) then
if (size(prim_normalization_factor) == 0) return
@ -95,9 +106,9 @@ BEGIN_PROVIDER [ double precision, prim_normalization_factor , (prim_num) ]
do k=1, prim_num
if (shell_index(k) /= i) cycle
call overlap_gaussian_xyz(C_A,C_A,prim_expo(k),prim_expo(k), &
powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
prim_normalization_factor(k) = 1.d0/dsqrt(norm)
call overlap_gaussian_xyz(C_A,C_A,prim_expo(k),prim_expo(k), &
powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
prim_normalization_factor(k) = 1.d0/dsqrt(norm)
enddo
enddo

6
src/casscf_cipsi/bielec.irp.f
View File

@ -15,7 +15,7 @@ BEGIN_PROVIDER [real*8, bielec_PQxx_array, (mo_num, mo_num,n_core_inact_act_orb,
print*,''
bielec_PQxx_array(:,:,:,:) = 0.d0
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,ii,j,jj,i3,j3) &
@ -76,7 +76,7 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_array, (mo_num,n_core_inact_act_orb,n_core_i
print*,''
print*,'Providing bielec_PxxQ_array, WARNING IT CAN BE A VERY BIG ARRAY WHEN MO_NUM IS LARGE !!!'
print*,''
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
bielec_PxxQ_array = 0.d0
!$OMP PARALLEL DEFAULT(NONE) &
@ -152,7 +152,7 @@ BEGIN_PROVIDER [real*8, bielecCI, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
double precision :: wall0, wall1
call wall_time(wall0)
print*,'Providing bielecCI'
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
!$OMP PARALLEL DO DEFAULT(NONE) &
!$OMP PRIVATE(i,j,k,p,t,u,v) &

2
src/casscf_cipsi/hessian.irp.f
View File

@ -380,7 +380,7 @@ BEGIN_PROVIDER [double precision, hessmat, (nMonoEx,nMonoEx)]
! c-v | X X
! a-v | X
provide mo_two_e_integrals_in_map
provide all_mo_integrals
hessmat = 0.d0

2
src/casscf_cipsi/hessian_old.irp.f
View File

@ -202,7 +202,7 @@ BEGIN_PROVIDER [real*8, hessmat_peter, (nMonoEx,nMonoEx)]
write(6,*) ' providing Hessian matrix hessmat_peter '
write(6,*) ' nMonoEx = ',nMonoEx
endif
provide mo_two_e_integrals_in_map
provide all_mo_integrals
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(hessmat_peter,n_core_inact_orb,n_act_orb,n_virt_orb,nMonoEx) &

2
src/ccsd/ccsd_space_orb_sub.irp.f
View File

@ -35,7 +35,7 @@ subroutine run_ccsd_space_orb
PROVIDE cholesky_mo_transp
FREE cholesky_ao
else
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
endif
det = psi_det(:,:,cc_ref)

2
src/cipsi/stochastic_cipsi.irp.f
View File

@ -14,7 +14,7 @@ subroutine run_stochastic_cipsi(Ev,PT2)
double precision :: rss
double precision, external :: memory_of_double
PROVIDE H_apply_buffer_allocated distributed_davidson mo_two_e_integrals_in_map
PROVIDE H_apply_buffer_allocated distributed_davidson all_mo_integrals
threshold_generators = 1.d0
SOFT_TOUCH threshold_generators

2
src/cipsi_utils/pt2_stoch_routines.irp.f
View File

@ -165,7 +165,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
state_average_weight(pt2_stoch_istate) = 1.d0
TOUCH state_average_weight pt2_stoch_istate selection_weight
PROVIDE nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w
PROVIDE nproc pt2_F all_mo_integrals mo_one_e_integrals pt2_w
PROVIDE psi_selectors pt2_u pt2_J pt2_R
call new_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')

2
src/cipsi_utils/slave_cipsi.irp.f
View File

@ -14,7 +14,7 @@ subroutine run_slave_cipsi
end
subroutine provide_everything
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag
PROVIDE H_apply_buffer_allocated all_mo_integrals psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag
PROVIDE pt2_e0_denominator mo_num N_int ci_energy mpi_master zmq_state zmq_context
PROVIDE psi_det psi_coef threshold_generators state_average_weight
PROVIDE N_det_selectors pt2_stoch_istate N_det selection_weight pseudo_sym

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

@ -31,7 +31,7 @@ subroutine davidson_diag_h(dets_in,u_in,dim_in,energies,sze,N_st,N_st_diag,Nint,
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
allocate(H_jj(sze))
H_jj(1) = diag_h_mat_elem(dets_in(1,1,1),Nint)

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

@ -30,7 +30,7 @@ subroutine davidson_diag_h_csf(dets_in,u_in,dim_in,energies,sze,sze_csf,N_st,N_s
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
allocate(H_jj(sze))
H_jj(1) = diag_h_mat_elem(dets_in(1,1,1),Nint)

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

@ -62,7 +62,7 @@ subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_d
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
allocate(H_jj(sze))
H_jj(1) = diag_h_mat_elem(dets_in(1,1,1),Nint)

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

@ -42,7 +42,7 @@ subroutine davidson_diag_nonsym_h(dets_in, u_in, dim_in, energies, sze, N_st, N_
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
allocate(H_jj(sze))

2
src/determinants/h_apply_nozmq.template.f
View File

@ -17,7 +17,7 @@ subroutine $subroutine($params_main)
double precision, allocatable :: fock_diag_tmp(:,:)
$initialization
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators
PROVIDE H_apply_buffer_allocated all_mo_integrals psi_det_generators psi_coef_generators
call wall_time(wall_0)

12
src/determinants/slater_rules.irp.f
View File

@ -521,7 +521,7 @@ subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2)
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem, phase
integer :: n_occ_ab(2)
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
PROVIDE all_mo_integrals
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
@ -623,7 +623,7 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem, phase
integer :: n_occ_ab(2)
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
PROVIDE all_mo_integrals
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
@ -724,7 +724,7 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase)
integer :: n_occ_ab(2)
logical :: has_mipi(Nint*bit_kind_size)
double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
PROVIDE mo_two_e_integrals_in_map mo_integrals_map
PROVIDE all_mo_integrals
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
@ -2227,7 +2227,7 @@ subroutine i_H_j_single_spin(key_i,key_j,Nint,spin,hij)
integer :: exc(0:2,2)
double precision :: phase
PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
call get_single_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint)
call get_single_excitation_from_fock(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)
@ -2248,7 +2248,7 @@ subroutine i_H_j_double_spin(key_i,key_j,Nint,hij)
double precision :: phase
double precision, external :: get_two_e_integral
PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
call get_double_excitation_spin(key_i,key_j,exc,phase,Nint)
hij = phase*(get_two_e_integral( &
exc(1,1), &
@ -2277,7 +2277,7 @@ subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij)
double precision :: phase, phase2
double precision, external :: get_two_e_integral
PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
call get_single_excitation_spin(key_i(1,1),key_j(1,1),exc(0,1,1),phase,Nint)
call get_single_excitation_spin(key_i(1,2),key_j(1,2),exc(0,1,2),phase2,Nint)

4
src/determinants/slater_rules_wee_mono.irp.f
View File

@ -13,7 +13,7 @@ subroutine i_Wee_j_single(key_i,key_j,Nint,spin,hij)
integer :: exc(0:2,2)
double precision :: phase
PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
call get_single_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint)
call single_excitation_wee(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)
@ -285,7 +285,7 @@ subroutine i_H_j_two_e(key_i,key_j,Nint,hij)
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem, phase,phase_2
integer :: n_occ_ab(2)
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals ref_bitmask_two_e_energy
PROVIDE all_mo_integrals ref_bitmask_two_e_energy
ASSERT (Nint > 0)
ASSERT (Nint == N_int)

9
src/determinants/utils.irp.f
View File

@ -4,12 +4,11 @@ BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ]
BEGIN_DOC
! |H| matrix on the basis of the Slater determinants defined by psi_det
END_DOC
integer :: i,j,k
integer :: i,j
double precision :: hij
integer :: degree(N_det),idx(0:N_det)
call i_H_j(psi_det(1,1,1),psi_det(1,1,1),N_int,hij)
PROVIDE all_mo_integrals
print*,'Providing the H_matrix_all_dets ...'
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hij,degree,idx,k) &
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hij) &
!$OMP SHARED (N_det, psi_det, N_int,H_matrix_all_dets)
do i =1,N_det
do j = i, N_det
@ -31,7 +30,7 @@ BEGIN_PROVIDER [ double precision, H_matrix_diag_all_dets,(N_det) ]
integer :: i
double precision :: hij
integer :: degree(N_det)
call i_H_j(psi_det(1,1,1),psi_det(1,1,1),N_int,hij)
PROVIDE all_mo_integrals
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,hij,degree) &
!$OMP SHARED (N_det, psi_det, N_int,H_matrix_diag_all_dets)
do i =1,N_det

2
src/dressing/dress_slave.irp.f
View File

@ -15,7 +15,7 @@ subroutine dress_slave
end
subroutine provide_everything
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
PROVIDE H_apply_buffer_allocated all_mo_integrals psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
end
subroutine run_wf

2
src/dressing/dress_stoch_routines.irp.f
View File

@ -258,7 +258,7 @@ subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error)
state_average_weight(dress_stoch_istate) = 1.d0
TOUCH state_average_weight dress_stoch_istate
provide nproc mo_two_e_integrals_in_map mo_one_e_integrals psi_selectors pt2_F pt2_N_teeth dress_M_m
provide nproc all_mo_integrals mo_one_e_integrals psi_selectors pt2_F pt2_N_teeth dress_M_m
print *, '========== ================= ================= ================='
print *, ' Samples Energy Stat. Error Seconds '

5
src/fci/fci.irp.f
View File

@ -36,8 +36,9 @@ program fci
!
END_DOC
PROVIDE all_mo_integrals
if (.not.is_zmq_slave) then
PROVIDE psi_det psi_coef mo_two_e_integrals_in_map
PROVIDE psi_det psi_coef
write(json_unit,json_array_open_fmt) 'fci'
@ -55,7 +56,7 @@ program fci
call json_close
else
PROVIDE mo_two_e_integrals_in_map pt2_min_parallel_tasks
PROVIDE pt2_min_parallel_tasks
call run_slave_cipsi

2
src/fci/pt2.irp.f
View File

@ -19,7 +19,7 @@ program pt2
read_wf = .True.
threshold_generators = 1.d0
SOFT_TOUCH read_wf threshold_generators
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
PROVIDE psi_energy
call run
else

2
src/mo_optimization/debug_gradient_list_opt.irp.f
View File

@ -35,7 +35,7 @@ program debug_gradient_list
! Definition of n
n = m*(m-1)/2
PROVIDE mo_two_e_integrals_in_map ! Verifier pour suppression
PROVIDE all_mo_integrals ! Verifier pour suppression
! Allocation
allocate(v_grad(n), v_grad2(n))

2
src/mo_optimization/debug_gradient_opt.irp.f
View File

@ -34,7 +34,7 @@ program debug_gradient
! Definition of n
n = mo_num*(mo_num-1)/2
PROVIDE mo_two_e_integrals_in_map ! Check for suppression
PROVIDE all_mo_integrals ! Check for suppression
! Allocation
allocate(v_grad(n), v_grad2(n))

2
src/mo_optimization/debug_hessian_list_opt.irp.f
View File

@ -49,7 +49,7 @@ program debug_hessian_list_opt
! Definition of n
n = m*(m-1)/2
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
! Hessian
if (optimization_method == 'full') then

2
src/mo_optimization/debug_hessian_opt.irp.f
View File

@ -40,7 +40,7 @@ program debug_hessian
! Definition of n
n = mo_num*(mo_num-1)/2
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
! Allocation
allocate(H(n,n),H2(n,n))

2
src/mo_optimization_utils/routine_opt_mos.irp.f
View File

@ -9,7 +9,7 @@ subroutine run_optimization_mos_CIPSI
logical :: not_converged
character (len=100) :: filename
PROVIDE psi_det psi_coef mo_two_e_integrals_in_map ao_pseudo_integrals
PROVIDE psi_det psi_coef all_mo_integrals ao_pseudo_integrals
allocate(Ev(N_states),PT2(N_states))
not_converged = .True.

2
src/mo_optimization_utils/run_orb_opt_trust_v2.irp.f
View File

@ -93,7 +93,7 @@ subroutine run_orb_opt_trust_v2
integer,allocatable :: tmp_list(:), key(:)
double precision, allocatable :: tmp_m_x(:,:),tmp_R(:,:), tmp_x(:), W(:,:), e_val(:)
PROVIDE mo_two_e_integrals_in_map ci_energy psi_det psi_coef
PROVIDE all_mo_integrals ci_energy psi_det psi_coef
! Allocation

79
src/mo_two_e_ints/map_integrals.irp.f
View File

@ -1,5 +1,15 @@
use map_module
BEGIN_PROVIDER [ logical, all_mo_integrals ]
implicit none
BEGIN_DOC
! Used to provide everything needed before using MO integrals
! PROVIDE all_mo_integrals
END_DOC
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache mo_two_e_integrals_jj_exchange mo_two_e_integrals_jj_anti mo_two_e_integrals_jj big_array_exchange_integrals big_array_coulomb_integrals mo_one_e_integrals
END_PROVIDER
!! MO Map
!! ======
@ -35,20 +45,24 @@ end
BEGIN_PROVIDER [ integer, mo_integrals_cache_min ]
&BEGIN_PROVIDER [ integer, mo_integrals_cache_max ]
&BEGIN_PROVIDER [ integer, mo_integrals_cache_size ]
&BEGIN_PROVIDER [ integer*8, mo_integrals_cache_size_8 ]
implicit none
BEGIN_DOC
! Min and max values of the MOs for which the integrals are in the cache
END_DOC
mo_integrals_cache_size = 2**mo_integrals_cache_shift
mo_integrals_cache_size = shiftl(1,mo_integrals_cache_shift)
mo_integrals_cache_size_8 = shiftl(1_8, mo_integrals_cache_shift*4)
mo_integrals_cache_min = max(1,elec_alpha_num - (mo_integrals_cache_size/2 - 1) )
mo_integrals_cache_max = min(mo_num, mo_integrals_cache_min + mo_integrals_cache_size - 1)
print *, 'MO integrals cache: (', mo_integrals_cache_min, ', ', mo_integrals_cache_max, ')'
print *, 'MO integrals cache: (', mo_integrals_cache_min, ', ', mo_integrals_cache_max, '), ', &
shiftr(mo_integrals_cache_size_8, 17), 'MiB'
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:(1_8*mo_integrals_cache_size)**4) ]
BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:mo_integrals_cache_size_8) ]
implicit none
BEGIN_DOC
! Cache of MO integrals for fast access
@ -67,8 +81,7 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:(1_8*mo_integrals_ca
do k=mo_integrals_cache_min,mo_integrals_cache_max
ii = int(l-mo_integrals_cache_min,8)
ii = ior( shiftl(ii,mo_integrals_cache_shift), int(k-mo_integrals_cache_min,8))
ii = shiftl(ii,mo_integrals_cache_shift)
ii = shiftl(ii,mo_integrals_cache_shift)
ii = shiftl(ii,2*mo_integrals_cache_shift)
call dgemm('T','N', mo_integrals_cache_max-mo_integrals_cache_min+1, &
mo_integrals_cache_max-mo_integrals_cache_min+1, &
cholesky_mo_num, 1.d0, &
@ -130,7 +143,7 @@ double precision function get_two_e_integral(i,j,k,l,map)
END_DOC
integer, intent(in) :: i,j,k,l
integer(key_kind) :: idx
integer :: ii
integer :: ii, kk
type(map_type), intent(inout) :: map
real(integral_kind) :: tmp
@ -166,8 +179,11 @@ double precision function get_two_e_integral(i,j,k,l,map)
double precision, external :: ddot
get_two_e_integral = ddot(cholesky_mo_num, cholesky_mo_transp(1,i,k), 1, cholesky_mo_transp(1,j,l), 1)
! double precision, external :: get_from_mo_cholesky_cache
! get_two_e_integral = get_from_mo_cholesky_cache(i,j,k,l,.False.)
! get_two_e_integral = 0.d0
! do kk=1,cholesky_mo_num
! get_two_e_integral = get_two_e_integral + cholesky_mo_transp(kk,i,k)*cholesky_mo_transp(kk,i,l)
! enddo
else
@ -328,7 +344,7 @@ double precision function mo_two_e_integral(i,j,k,l)
END_DOC
integer, intent(in) :: i,j,k,l
double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
PROVIDE all_mo_integrals
!DIR$ FORCEINLINE
mo_two_e_integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
return
@ -503,11 +519,46 @@ subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
if (do_mo_cholesky) then
double precision, external :: ddot
do i=1,sze
out_val(i) = ddot(cholesky_mo_num, cholesky_mo_transp(1,i,k), 1, &
cholesky_mo_transp(1,i,l), 1)
enddo
if ( (k>=mo_integrals_cache_min).and.(k<=mo_integrals_cache_max).and. &
(l>=mo_integrals_cache_min).and.(l<=mo_integrals_cache_max) ) then
double precision, external :: ddot
integer :: kk
do i=1,mo_integrals_cache_min-1
out_val(i) = ddot(cholesky_mo_num, cholesky_mo_transp(1,i,k), 1, &
cholesky_mo_transp(1,i,l), 1)
! out_val(i) = 0.d0
! do kk=1,cholesky_mo_num
! out_val(i) = out_val(i) + cholesky_mo_transp(kk,i,k)*cholesky_mo_transp(kk,i,l)
! enddo
enddo
do i=mo_integrals_cache_min,mo_integrals_cache_max
out_val(i) = get_two_e_integral_cache(i,i,k,l)
enddo
do i=mo_integrals_cache_max, sze
out_val(i) = ddot(cholesky_mo_num, cholesky_mo_transp(1,i,k), 1, &
cholesky_mo_transp(1,i,l), 1)
! out_val(i) = 0.d0
! do kk=1,cholesky_mo_num
! out_val(i) = out_val(i) + cholesky_mo_transp(kk,i,k)*cholesky_mo_transp(kk,i,l)
! enddo
enddo
else
do i=1,sze
out_val(i) = ddot(cholesky_mo_num, cholesky_mo_transp(1,i,k), 1, &
cholesky_mo_transp(1,i,l), 1)
! out_val(i) = 0.d0
! do kk=1,cholesky_mo_num
! out_val(i) = out_val(i) + cholesky_mo_transp(kk,i,k)*cholesky_mo_transp(kk,i,l)
! enddo
enddo
endif
else

2
src/mu_of_r/f_hf_utils.irp.f
View File

@ -9,7 +9,7 @@ BEGIN_PROVIDER [double precision, two_e_int_hf_f, (n_basis_orb,n_basis_orb,n_max
END_DOC
integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
PROVIDE all_mo_integrals big_array_exchange_integrals
do orb_m = 1, n_max_occ_val_orb_for_hf! electron 1
m = list_valence_orb_for_hf(orb_m,1)
do orb_n = 1, n_max_occ_val_orb_for_hf! electron 2

6
src/mu_of_r/f_psi_i_a_v_utils.irp.f
View File

@ -243,7 +243,7 @@ BEGIN_PROVIDER [double precision, two_e_int_aa_f, (n_basis_orb,n_basis_orb,n_act
END_DOC
integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
double precision :: integrals_array(mo_num,mo_num),get_two_e_integral
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
PROVIDE all_mo_integrals
do orb_m = 1, n_act_orb ! electron 1
m = list_act(orb_m)
do orb_n = 1, n_act_orb ! electron 2
@ -273,7 +273,7 @@ BEGIN_PROVIDER [double precision, two_e_int_ia_f, (n_basis_orb,n_basis_orb,n_ina
END_DOC
integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
double precision :: integrals_array(mo_num,mo_num),get_two_e_integral
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
PROVIDE all_mo_integrals
do orb_m = 1, n_act_orb ! electron 1
m = list_act(orb_m)
do orb_n = 1, n_inact_orb ! electron 2
@ -303,7 +303,7 @@ BEGIN_PROVIDER [double precision, two_e_int_ii_f, (n_basis_orb,n_basis_orb,n_ina
END_DOC
integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
double precision :: get_two_e_integral,integrals_array(mo_num,mo_num)
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
PROVIDE all_mo_integrals
do orb_m = 1, n_inact_orb ! electron 1
m = list_inact(orb_m)
do orb_n = 1, n_inact_orb ! electron 2

2
src/mu_of_r/mu_of_r_conditions.irp.f
View File

@ -136,7 +136,7 @@
END_DOC
integer :: ipoint
double precision :: wall0,wall1,f_hf,on_top,w_hf,sqpi
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
PROVIDE all_mo_integrals
print*,'providing mu_of_r_hf_old ...'
call wall_time(wall0)
sqpi = dsqrt(dacos(-1.d0))

8
src/scf_utils/roothaan_hall_scf.irp.f
View File

@ -222,13 +222,13 @@ END_DOC
endif
! Identify degenerate MOs and force them on the axes
! Identify degenerate MOs and force them to be on the axes
allocate(S(ao_num,ao_num))
i=1
do while (i<mo_num)
j=i
j=i+1
m=1
do while ( (j+1<mo_num).and.(fock_matrix_diag_mo(j+1)-fock_matrix_diag_mo(i) < 1.d-8) )
do while ( (j<=mo_num).and.(fock_matrix_diag_mo(j)-fock_matrix_diag_mo(i) < 1.d-5) )
j += 1
m += 1
enddo
@ -236,7 +236,7 @@ END_DOC
call dgemm('N','T',ao_num,ao_num,m,1.d0,mo_coef(1,i),size(mo_coef,1),mo_coef(1,i),size(mo_coef,1),0.d0,S,size(S,1))
call pivoted_cholesky( S, m, -1.d0, ao_num, mo_coef(1,i))
endif
i = j+1
i = j
enddo
if(do_mom)then

2
src/tools/fcidump.irp.f
View File

@ -41,7 +41,7 @@ program fcidump
integer(key_kind), allocatable :: keys(:)
double precision, allocatable :: values(:)
integer(cache_map_size_kind) :: n_elements, n_elements_max
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
double precision :: get_two_e_integral, integral

2
src/tools/fcidump_pyscf.irp.f
View File

@ -41,7 +41,7 @@ program fcidump_pyscf
integer(key_kind), allocatable :: keys(:)
double precision, allocatable :: values(:)
integer(cache_map_size_kind) :: n_elements, n_elements_max
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
double precision :: get_two_e_integral, integral

2
src/tools/four_idx_transform.irp.f
View File

@ -18,6 +18,6 @@ program four_idx_transform
io_mo_two_e_integrals = 'Write'
SOFT_TOUCH io_mo_two_e_integrals
if (.true.) then
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
endif
end

29
src/trexio/export_trexio_routines.irp.f
View File

@ -271,11 +271,7 @@ subroutine export_trexio(update,full_path)
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
factor(1:shell_num) = shell_normalization_factor(1:shell_num)
rc = trexio_write_basis_shell_factor(f(1), factor)
call trexio_assert(rc, TREXIO_SUCCESS)
@ -291,11 +287,12 @@ subroutine export_trexio(update,full_path)
call trexio_assert(rc, TREXIO_SUCCESS)
allocate(factor(prim_num))
! if (primitives_normalized) then
if (primitives_normalized) then
factor(1:prim_num) = prim_normalization_factor(1:prim_num)
! else
! factor(1:prim_num) = 1.d0
! endif
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)
@ -324,14 +321,10 @@ subroutine export_trexio(update,full_path)
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
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
rc = trexio_write_ao_normalization(f(1), factor)
call trexio_assert(rc, TREXIO_SUCCESS)
deallocate(factor)
@ -505,7 +498,7 @@ subroutine export_trexio(update,full_path)
if (export_mo_two_e_ints) then
print *, 'MO two-e integrals'
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
double precision, external :: mo_two_e_integral

2
src/two_body_rdm/act_2_rdm.irp.f
View File

@ -26,7 +26,7 @@
print*,'Providing act_2_rdm_ab_mo '
ispin = 3
act_2_rdm_ab_mo = 0.d0
provide mo_two_e_integrals_in_map
provide all_mo_integrals
call wall_time(wall_1)
if(read_two_body_rdm_ab)then
print*,'Reading act_2_rdm_ab_mo from disk ...'

2
src/two_rdm_routines/davidson_like_2rdm.irp.f
View File

@ -19,7 +19,7 @@ subroutine orb_range_2_rdm_openmp(big_array,dim1,norb,list_orb,ispin,u_0,N_st,sz
integer :: k
double precision, allocatable :: u_t(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
allocate(u_t(N_st,N_det))
do k=1,N_st
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)

2
src/two_rdm_routines/davidson_like_trans_2rdm.irp.f
View File

@ -22,7 +22,7 @@ subroutine orb_range_2_trans_rdm_openmp(big_array,dim1,norb,list_orb,ispin,u_0,N
integer :: k
double precision, allocatable :: u_t(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
allocate(u_t(N_st,N_det))
do k=1,N_st
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)

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

@ -77,7 +77,7 @@ subroutine gen_v_space(n1,n2,n3,n4,list1,list2,list3,list4,v)
else
double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
!$OMP PARALLEL &
!$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,mo_integrals_map) &
@ -161,7 +161,7 @@ BEGIN_PROVIDER [double precision, cc_space_v, (mo_num,mo_num,mo_num,mo_num)]
integer :: i,j,k,l
double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map
PROVIDE all_mo_integrals
!$OMP PARALLEL &
!$OMP SHARED(cc_space_v,mo_num,mo_integrals_map) &