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NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs

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This commit is contained in:
Anthony Scemama 2014-10-08 23:24:55 +02:00
parent 0ee2a47d2e
commit 1f17af5306
16 changed files with 12 additions and 77 deletions
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19
src/BiInts/all_integrals.irp.f
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@ -1,19 +0,0 @@
BEGIN_PROVIDER [ logical, all_ao_integrals ]
implicit none
BEGIN_DOC
! Forces all provieders of AO integrals to be provided
END_DOC
PROVIDE all_utils nucl_coord ao_overlap_abs ao_overlap
END_PROVIDER
BEGIN_PROVIDER [ logical, all_mo_integrals ]
implicit none
BEGIN_DOC
! Forces all provieders of MO integrals to be provided
END_DOC
PROVIDE all_utils nucl_coord mo_bielec_integral_jj
PROVIDE mo_bielec_integral_jj_exchange mo_bielec_integral_jj_anti
END_PROVIDER

10
src/BiInts/ao_bi_integrals.irp.f
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@ -20,8 +20,6 @@ double precision function ao_bielec_integral(i,j,k,l)
return
endif
PROVIDE all_utils
dim1 = n_pt_max_integrals
num_i = ao_nucl(i)
@ -124,8 +122,6 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
double precision, allocatable :: schwartz_kl(:,:)
double precision :: schwartz_ij
PROVIDE all_utils
dim1 = n_pt_max_integrals
num_i = ao_nucl(i)
@ -307,8 +303,6 @@ subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value)
integer :: n_centers, i
PROVIDE gauleg_t2 ao_nucl all_utils
if (ao_overlap_abs(j,l) < thresh) then
buffer_value = 0._integral_kind
return
@ -355,8 +349,6 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
integer :: n_integrals, n_centers, thread_num
integer :: jl_pairs(2,ao_num*(ao_num+1)/2), kk, m, j1, i1, lmax
PROVIDE gauleg_t2 ao_integrals_map all_utils
PROVIDE ao_bielec_integral_schwartz
integral = ao_bielec_integral(1,1,1,1)
real :: map_mb
@ -378,7 +370,6 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
enddo
enddo
PROVIDE ao_nucl
PROVIDE progress_bar
call omp_init_lock(lock)
lmax = ao_num*(ao_num+1)/2
@ -511,7 +502,6 @@ BEGIN_PROVIDER [ double precision, ao_bielec_integral_schwartz,(ao_num,ao_num)
integer :: i,k
double precision :: ao_bielec_integral,cpu_1,cpu_2, wall_1, wall_2
PROVIDE gauleg_t2 ao_integrals_map
ao_bielec_integral_schwartz(1,1) = ao_bielec_integral(1,1,1,1)
!$OMP PARALLEL DO PRIVATE(i,k) &
!$OMP DEFAULT(NONE) &

1
src/BiInts/map_integrals.irp.f
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@ -9,7 +9,6 @@ BEGIN_PROVIDER [ type(map_type), ao_integrals_map ]
! AO integrals
END_DOC
integer*8 :: sze
PROVIDE gauleg_t2
call bielec_integrals_index(ao_num,ao_num,ao_num,ao_num,sze)
call map_init(ao_integrals_map,sze)
write(output_BiInts,*) 'AO map initialized'

7
src/BiInts/mo_bi_integrals.irp.f
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@ -25,8 +25,6 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ]
! If True, the map of MO bielectronic integrals is provided
END_DOC
PROVIDE all_mo_integrals
mo_bielec_integrals_in_map = .True.
if (read_mo_integrals) then
integer :: load_mo_integrals
@ -72,7 +70,7 @@ subroutine add_integrals_to_map(mask_ijkl)
integer :: i2,i3,i4
double precision,parameter :: thr_coef = 0.d0
PROVIDE N_int ao_bielec_integrals_in_map ao_integrals_map mo_coef mo_coef_transp
PROVIDE ao_bielec_integrals_in_map
!Get list of MOs for i,j,k and l
!-------------------------------
@ -340,11 +338,8 @@ end
double precision, allocatable :: iqrs(:,:), iqsr(:,:), iqis(:), iqri(:)
PROVIDE ao_integrals_threshold
if (.not.do_direct_integrals) then
PROVIDE ao_bielec_integrals_in_map
else
PROVIDE ao_overlap_abs
endif
mo_bielec_integral_jj = 0.d0

4
src/Dets/H_apply_template.f
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@ -378,14 +378,10 @@ subroutine $subroutine($params_main)
integer :: iproc
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map
PROVIDE N_det_selectors psi_generators HF_energy
PROVIDE psi_det_sorted_bit coef_hf_selector psi_det psi_coef
PROVIDE mo_mono_elec_integral ref_bitmask_energy
nmax = ( N_det_generators/nproc ) *nproc
PROVIDE progress_bar
call start_progress(N_det_generators,'Selection (norm)',0.d0)
!$ call omp_init_lock(lck)

1
src/Dets/SC2.irp.f
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@ -22,7 +22,6 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,convergence)
double precision, intent(inout) :: u_in(dim_in,N_st)
double precision, intent(out) :: energies(N_st)
double precision, intent(in) :: convergence
PROVIDE ref_bitmask_energy
ASSERT (N_st > 0)
ASSERT (sze > 0)
ASSERT (Nint > 0)

5
src/Dets/davidson.irp.f
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@ -48,7 +48,7 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
PROVIDE ref_bitmask_energy mo_bielec_integrals_in_map
PROVIDE mo_bielec_integrals_in_map
allocate(H_jj(sze))
!$OMP PARALLEL DEFAULT(NONE) &
@ -114,7 +114,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
double precision :: to_print(2,N_st)
double precision :: cpu, wall
PROVIDE N_con_int det_connections
PROVIDE det_connections
call write_time(iunit)
call wall_time(wall)
@ -141,7 +141,6 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
write_buffer = trim(write_buffer)//' ================ ================'
enddo
write(iunit,'(A)') trim(write_buffer)
PROVIDE ref_bitmask_energy davidson_criterion
allocate( &
kl_pairs(2,N_st*(N_st+1)/2), &

3
src/Hartree_Fock/Fock_matrix.irp.f
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@ -112,9 +112,6 @@ END_PROVIDER
double precision :: integral
double precision :: ao_bielec_integral
if (do_direct_integrals) then
PROVIDE all_utils ao_overlap_abs ao_integrals_threshold gauleg_t2
PROVIDE HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
PROVIDE ao_bi_elec_integral_alpha
ao_bi_elec_integral_alpha = 0.d0
ao_bi_elec_integral_beta = 0.d0

2
src/Hartree_Fock/ref_bitmask.irp.f
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@ -11,8 +11,6 @@
integer :: occ(N_int*bit_kind_size,2)
integer :: i,j
PROVIDE mo_mono_elec_integral
call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int)
call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int)

2
src/MP2/mp2.irp.f
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@ -1,4 +1,4 @@
program cisd
program mp2
implicit none
double precision, allocatable :: pt2(:), norm_pert(:)
double precision :: H_pert_diag, E_old

1
src/Makefile.config.example
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@ -20,6 +20,7 @@ endif
ifeq ($(OPENMP),1)
FC += -openmp
IRPF90_FLAGS += --openmp
CXX += -fopenmp
endif

1
src/Makefile.config.gfortran
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@ -15,6 +15,7 @@ endif
ifeq ($(OPENMP),1)
FC += -fopenmp
IRPF90_FLAGS += --openmp
endif
ifeq ($(DEBUG),1)

1
src/Makefile.config.ifort
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@ -19,6 +19,7 @@ endif
ifeq ($(OPENMP),1)
FC += -openmp
IRPF90_FLAGS += --openmp
CXX += -fopenmp
endif

1
src/MonoInts/kin_ao_ints.irp.f
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@ -11,7 +11,6 @@
double precision :: A_center(3), B_center(3)
integer :: power_A(3), power_B(3)
double precision :: d_a_2,d_2
PROVIDE all_utils
dim1=100
BEGIN_DOC
! second derivatives matrix elements in the ao basis

1
src/MonoInts/pot_ao_ints.irp.f
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@ -11,7 +11,6 @@
double precision ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
integer :: nucl_numC
! Important for OpenMP
PROVIDE all_utils
ao_nucl_elec_integral = 0.d0

20
src/Utils/util.irp.f
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@ -1,23 +1,3 @@
BEGIN_PROVIDER [ logical, all_utils ]
implicit none
BEGIN_DOC
! Dummy provider to provide all utils
END_DOC
! Do not move this : it greps itself
BEGIN_SHELL [ /bin/bash ]
for i in $(grep "BEGIN_PROVIDER" $QPACKAGE_ROOT/src/Utils/*.irp.f \
| grep ',' | cut -d ',' -f 2 | cut -d ']' -f 1 | tail --lines=+3 )
do
if [[ ! -z $i ]]
then
echo PROVIDE $i
fi
done
END_SHELL
call trap_signals
END_PROVIDER
double precision function binom_func(i,j)
implicit none
BEGIN_DOC