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Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master

Browse Source 
Conflicts:
	ocaml/.gitignore
	plugins/CAS_SD/README.rst
	plugins/Full_CI/README.rst
	plugins/MRCC_Utils/README.rst
	plugins/Perturbation/README.rst
	src/Determinants/README.rst
	src/Ezfio_files/README.rst
This commit is contained in:
Anthony Scemama 2015-10-16 13:55:32 +02:00
commit e28de8a15e
8 changed files with 224 additions and 40 deletions
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4
config/gfortran.cfg
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@ -10,7 +10,7 @@
#
#
[COMMON]
FC : gfortran -ffree-line-length-none -I .
FC : gfortran -ffree-line-length-none -I . -mavx
LAPACK_LIB : -llapack -lblas
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32
@ -35,7 +35,7 @@ OPENMP : 1 ; Append OpenMP flags
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast
FCFLAGS : -Ofast -g
# Profiling flags
#################

53
ocaml/.gitignore vendored
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@ -3,45 +3,44 @@ ezfio.ml
Qptypes.ml
qptypes_generator.byte
_build
qp_basis_clean.native
qp_create_ezfio_from_xyz.native
qp_edit.native
qp_print.native
qp_run.native
qp_set_ddci.native
qp_set_mo_class.native
qp_print.native
qp_edit.native
qp_set_mo_class.native
qp_basis_clean.native
qp_run.native
qp_edit.native
test_atom.byte
test_basis.byte
test_bitlist.byte
test_determinants.byte
test_elements.byte
test_excitation.byte
test_gto.byte
test_mo_label.byte
test_molecule.byte
test_point3d.byte
test_atom
test_basis
test_bitlist
test_determinants
test_elements
test_excitation
test_gto
test_gto.byte
test_excitation.byte
test_determinants.byte
test_basis.byte
test_molecule.byte
test_elements.byte
test_bitlist.byte
test_atom.byte
test_mo_label
test_molecule
test_point3d
qp_basis_clean
test_gto
test_excitation
test_determinants
test_basis
test_molecule
test_elements
test_bitlist
test_atom
qp_create_ezfio_from_xyz
qp_edit
qp_print
qp_run
qp_set_ddci
qp_print
qp_edit
qp_set_mo_class
qp_basis_clean
qp_run
Input_determinants.ml
Input_properties.ml
Input_hartree_fock.ml
Input_integrals_bielec.ml
Input_pseudo.ml
Input_perturbation.ml
Input_pseudo.ml
qp_edit.ml

1
plugins/Full_CI/full_ci.irp.f
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@ -11,6 +11,7 @@ program full_ci
pt2 = 1.d0
diag_algorithm = "Lapack"
if (N_det > N_det_max) then
call diagonalize_CI
call save_wavefunction

2
plugins/MRCC_Utils/H_apply.irp.f
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@ -9,7 +9,7 @@ s.data["declarations"] += """
double precision, intent(in) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
double precision, intent(in) :: delta_ii_(Ndet_ref,*)
"""
s.data["keys_work"] = "call mrcc_dress(delta_ij_,delta_ii_,Ndet_ref,Ndet_non_ref,i_generator,key_idx,keys_out,N_int,iproc)"
s.data["keys_work"] = "call mrcc_dress(delta_ij_,delta_ii_,Ndet_ref,Ndet_non_ref,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
s.data["params_post"] += ", delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref"
s.data["params_main"] += "delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref"
s.data["decls_main"] += """

78
plugins/MRCC_Utils/mrcc_dress.irp.f
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@ -12,12 +12,61 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ]
END_PROVIDER
subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc)
subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: fullList(Nint, 2, N_fullList)
integer, intent(in) :: N_fullList
integer(bit_kind),intent(out) :: miniList(Nint, 2, N_fullList)
integer,intent(out) :: idx_miniList(N_fullList), N_miniList
integer, intent(in) :: Nint
integer(bit_kind) :: key_mask(Nint, 2)
integer :: ni, i, n_a, n_b, e_a, e_b
n_a = 0
n_b = 0
do ni=1,nint
n_a = n_a + popcnt(key_mask(ni,1))
n_b = n_b + popcnt(key_mask(ni,2))
end do
if(n_a == 0) then
N_miniList = N_fullList
miniList(:,:,:) = fullList(:,:,:)
do i=1,N_fullList
idx_miniList(i) = i
end do
return
end if
N_miniList = 0
do i=1,N_fullList
e_a = n_a
e_b = n_b
do ni=1,nint
e_a -= popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1)))
e_b -= popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2)))
end do
if(e_a + e_b <= 2) then
N_miniList = N_miniList + 1
miniList(:,:,N_miniList) = fullList(:,:,i)
idx_miniList(N_miniList) = i
end if
end do
end subroutine
subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask)
use bitmasks
implicit none
integer, intent(in) :: i_generator,n_selected, Nint, iproc
integer, intent(in) :: Ndet_ref, Ndet_non_ref
integer, intent(in) :: Ndet_ref, Ndet_non_ref
double precision, intent(inout) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
double precision, intent(inout) :: delta_ii_(Ndet_ref,*)
@ -40,7 +89,12 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
integer(bit_kind) :: tmp_det(Nint,2)
integer :: iint, ipos
integer :: i_state, k_sd, l_sd, i_I, i_alpha
integer(bit_kind) :: miniList(Nint, 2, N_det_non_ref), key_mask(Nint, 2)
integer :: idx_miniList(N_det_non_ref), N_miniList
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
allocate (dIa_hla(N_states,Ndet_non_ref))
@ -48,9 +102,20 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
! |I>
! |alpha>
if(N_tq > 0) then
call create_minilist(key_mask, psi_non_ref, miniList, idx_miniList, N_det_non_ref, N_minilist, Nint)
end if
do i_alpha=1,N_tq
call get_excitation_degree_vector(psi_non_ref,tq(1,1,i_alpha),degree_alpha,Nint,N_det_non_ref,idx_alpha)
! call get_excitation_degree_vector(psi_non_ref,tq(1,1,i_alpha),degree_alpha,Nint,N_det_non_ref,idx_alpha)
call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
do j=1,idx_alpha(0)
idx_alpha(j) = idx_miniList(idx_alpha(j))
end do
! |I>
do i_I=1,N_det_ref
! Find triples and quadruple grand parents
@ -233,7 +298,8 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
! Select determinants that are triple or quadruple excitations
! from the ref
good = .True.
call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx)
call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx)
!good=(idx(0) == 0) tant que degree > 2 pas retourné par get_excitation_degree_vector
do k=1,idx(0)
if (degree(k) < 3) then
good = .False.

123
src/Determinants/H_apply.template.f
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@ -1,4 +1,116 @@
subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_generator, iproc_in $parameters )
integer(bit_kind), intent(in) :: key_in(N_int, 2), hole_1(N_int, 2), hole_2(N_int, 2)
integer(bit_kind), intent(in) :: particl_1(N_int, 2), particl_2(N_int, 2)
integer(bit_kind) :: p1_mask(N_int, 2), p2_mask(N_int, 2)
integer,intent(in) :: i_generator,iproc_in
integer(bit_kind) :: status(N_int*bit_kind_size, 2)
integer :: highest, p1,p2,sp,ni,i,mi
$declarations
highest = 0
status(:,:) = 0
do sp=1,2
do ni=1,N_int
do i=1,bit_kind_size
if(iand(1,ishft(key_in(ni, sp), -(i-1))) == 0) then
cycle
end if
mi = (ni-1)*bit_kind_size+i
status(mi, sp) = iand(1,ishft(hole_1(ni, sp), -(i-1)))
status(mi, sp) = status(mi, sp) + 2*iand(1,ishft(hole_2(ni, sp), -(i-1)))
if(status(mi, sp) /= 0 .and. mi > highest) then
highest = mi
end if
end do
end do
end do
do sp=1,2
do p1=1,highest
if(status(p1, sp) == 0) then
cycle
end if
do p2=1,highest
if(status(p2, sp) == 0) then
cycle
end if
if((status(p1, sp) == 1 .and. status(p2, sp) > 1) .or. &
(status(p1, sp) == 2 .and. status(p2, sp) == 3) .or. &
(status(p1, sp) == 3 .and. status(p2, sp) == 3 .and. p2 > p1)) then
call $subroutine_diexcP(key_in, sp, p1, particl_1, sp, p2, particl_2, i_generator, iproc_in $parameters )
end if
end do
end do
end do
do p1=1,highest
if(status(p1, 1) == 0) then
cycle
end if
do p2=1,highest
if(status(p2, 2) == 0) then
cycle
end if
if((status(p1, 1) == 3) .or. &
(status(p1, 1) == 1 .and. status(p2, 2) >= 2) .or. &
(status(p1, 1) == 2 .and. status(p2, 2) /= 2)) then
call $subroutine_diexcP(key_in, 1, p1, particl_1, 2, p2, particl_2, i_generator, iproc_in $parameters )
end if
end do
end do
end subroutine
subroutine $subroutine_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, i_generator, iproc_in $parameters )
integer(bit_kind), intent(in) :: key_in(N_int, 2), particl_1(N_int, 2), particl_2(N_int, 2)
integer(bit_kind) :: p1_mask(N_int, 2), p2_mask(N_int, 2), key_mask(N_int, 2)
integer,intent(in) :: fh1,fh2,fs1,fs2,i_generator,iproc_in
integer(bit_kind) :: miniList(N_int, 2, N_det)
integer :: n_minilist, n_alpha, n_beta, deg(2), i, ni
$declarations
p1_mask(:,:) = 0
p2_mask(:,:) = 0
p1_mask(fh1/bit_kind_size + 1, fs1) = 2**(mod(fh1-1,bit_kind_size))
p2_mask(fh2/bit_kind_size + 1, fs2) = 2**(mod(fh2-1,bit_kind_size))
! n_alpha = 0
! n_beta = 0
key_mask(:,:) = key_in(:,:)
key_mask(fh1/bit_kind_size + 1, fs1) -= 2**(mod(fh1-1,bit_kind_size))
key_mask(fh2/bit_kind_size + 1, fs2) -= 2**(mod(fh2-1,bit_kind_size))
!
! do i=1,N_int
! n_alpha = n_alpha + popcnt(key_mask(i, 1))
! n_beta = n_beta + popcnt(key_mask(i, 2))
! end do
!
! do i=1, N_det
! deg(1) = n_alpha
! deg(2) = n_beta
!
! do ni = 1, N_int
! ! deg(1) = deg(1) - popcnt(iand(key_mask(ni, 1), psi_non_ref(ni, 1, i)))
! ! deg(2) = deg(2) - popcnt(iand(key_mask(ni, 2), psi_non_ref(ni, 2, i)))
! end do
!
!
! if(deg(1) + deg(2) <= 2) then
! ! ndet_out = ndet_out + 1
! ! idx(ndet_out) = i
! end if
! end do
call $subroutine_diexcOrg(key_in, key_mask, p1_mask, particl_1, p2_mask, particl_2, i_generator, iproc_in $parameters )
end subroutine
subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, i_generator, iproc_in $parameters )
use omp_lib
use bitmasks
implicit none
@ -10,7 +122,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
integer,parameter :: size_max = $size_max
$declarations
integer ,intent(in) :: i_generator
integer(bit_kind),intent(in) :: key_in(N_int,2)
integer(bit_kind),intent(in) :: key_in(N_int,2), key_mask(N_int, 2)
integer(bit_kind),allocatable :: keys_out(:,:,:)
integer(bit_kind), intent(in) :: hole_1(N_int,2), particl_1(N_int,2)
integer(bit_kind), intent(in) :: hole_2(N_int,2), particl_2(N_int,2)
@ -290,13 +402,18 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc_in $pa
double precision :: diag_H_mat_elem
integer(omp_lock_kind), save :: lck, ifirst=0
integer :: iproc
integer(bit_kind) :: key_mask(N_int, 2)
logical :: check_double_excitation
key_mask(:,:) = 0_8
iproc = iproc_in
check_double_excitation = .True.
$check_double_excitation
if (ifirst == 0) then
ifirst=1

2
src/Determinants/connected_to_ref.irp.f
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@ -169,7 +169,7 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
! output : 0 : not connected
! i : connected to determinant i of the past
! -i : is the ith determinant of the refernce wf keys
! -i : is the ith determinant of the reference wf keys
ASSERT (Nint > 0)
ASSERT (Nint == N_int)

1
src/Determinants/slater_rules.irp.f
View File

@ -787,6 +787,7 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
ASSERT (Ndet > 0)
ASSERT (Ndet_max >= Ndet)
i_H_psi_array = 0.d0
call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
do ii=1,idx(0)
i = idx(ii)