mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 20:34:58 +01:00
Emmanuel Giner
GitHub
commit
ae814f64a7
@ -36,8 +36,8 @@ https://arxiv.org/abs/1902.08154
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# Build status
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* Master [](https://travis-ci.org/QuantumPackage/qp2)
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* Development [](https://travis-ci.org/QuantumPackage/qp2)
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* Master [](https://travis-ci.org/QuantumPackage/qp2)
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* Development [](https://travis-ci.org/QuantumPackage/qp2)
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* Documentation [](https://quantum-package.readthedocs.io/en/master/?badge=master)
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@ -29,6 +29,7 @@
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- Disk-based Davidson when too much memory is required
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- Fixed bug in DIIS
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- Fixed bug in molden (Au -> Angs)
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- Fixed bug with non-contiguous MOs in active space and deleter MOs
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*** User interface
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@ -52,6 +53,10 @@
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- Added ~print_hamiltonian~
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- Added input for two body RDM
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- Added keyword ~save_wf_after_selection~
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- Added a ~restore_symm~ flag to enforce the restoration of
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symmetry in matrices
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- qp_export_as_tgz exports also plugin codes
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- Added a basis module containing basis set information
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*** Code
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@ -76,6 +81,8 @@
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- Added ~h_core_guess~ routine
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- Fixed Laplacians in real space (indices)
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- Added LIB file to add extra libs in plugin
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- Using Intel IPP for sorting when using Intel compiler
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- Removed parallelism in sorting
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ao_one_e_integral_zero
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banned_excitations
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@ -99,7 +99,9 @@ function find_libs () {
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}
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function find_exec () {
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find ${QP_ROOT}/$1 -perm /u+x -type f
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for i in $@ ; do
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find ${QP_ROOT}/$i -perm /u+x -type f
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done
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}
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@ -119,7 +121,7 @@ fi
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echo "Copying binary files"
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# --------------------
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FORTRAN_EXEC=$(find_exec src)
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FORTRAN_EXEC=$(find_exec src/*/)
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if [[ -z $FORTRAN_EXEC ]] ; then
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error 'No Fortran binaries found.'
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exit 1
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@ -7,9 +7,9 @@
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#
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[COMMON]
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FC : ifort -fpic
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LAPACK_LIB : -mkl=parallel
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LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32
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IRPF90_FLAGS : --ninja --align=32 -DINTEL
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# Global options
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################
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@ -7,9 +7,9 @@
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#
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[COMMON]
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FC : ifort -fpic
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LAPACK_LIB : -mkl=parallel
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LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32
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IRPF90_FLAGS : --ninja --align=32 -DINTEL
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# Global options
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################
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@ -7,9 +7,9 @@
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#
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[COMMON]
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FC : mpiifort -fpic
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LAPACK_LIB : -mkl=parallel
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LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 -DMPI
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IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
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# Global options
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################
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@ -7,9 +7,9 @@
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#
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[COMMON]
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FC : ifort -fpic
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LAPACK_LIB : -mkl=parallel
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LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 --assert
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IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL
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# Global options
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################
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@ -7,9 +7,9 @@
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#
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[COMMON]
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FC : mpiifort -fpic
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LAPACK_LIB : -mkl=parallel
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LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 -DMPI
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IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
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# Global options
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################
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@ -7,9 +7,9 @@
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#
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[COMMON]
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FC : ifort -fpic
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LAPACK_LIB : -mkl=parallel
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LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32
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IRPF90_FLAGS : --ninja --align=32 -DINTEL
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# Global options
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################
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@ -31,7 +31,7 @@ OPENMP : 1 ; Append OpenMP flags
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# -ftz : Flushes denormal results to zero
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#
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[OPT]
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FC : -traceback
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FC : -traceback -shared-intel
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FCFLAGS : -O2 -ip -g -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer
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# Profiling flags
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@ -7,9 +7,9 @@
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#
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[COMMON]
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FC : ifort -fpic
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LAPACK_LIB : -mkl=parallel
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LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=64
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IRPF90_FLAGS : --ninja --align=64 -DINTEL
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# Global options
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################
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@ -19,4 +19,3 @@
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# export QP_NIC=lo
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# export QP_NIC=ib0
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2
external/ezfio
vendored
2
external/ezfio
vendored
@ -1 +1 @@
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Subproject commit ccee52d00c2cde1d628b0d34f4a247143747bf36
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Subproject commit ed1df9f3c1f51752656ca98da5693a4119add05c
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2
external/irpf90
vendored
2
external/irpf90
vendored
@ -1 +1 @@
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Subproject commit 132a4a1661c9878d21dcbf0ac14f7fe9a3b110d0
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Subproject commit 33ca5e1018f3bbb5e695e6ee558f5dac0753b271
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@ -26,7 +26,7 @@ let of_string = function
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| "J" | "j" -> J
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| "K" | "k" -> K
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| "L" | "l" -> L
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| x -> raise (Failure ("Symmetry should be S|P|D|F|G|H|I|J|K|L,
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| x -> raise (Failure ("Angmom should be S|P|D|F|G|H|I|J|K|L,
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not "^x^"."))
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let of_char = function
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@ -40,7 +40,7 @@ let of_char = function
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| 'J' | 'j' -> J
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| 'K' | 'k' -> K
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| 'L' | 'l' -> L
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| x -> raise (Failure ("Symmetry should be S|P|D|F|G|H|I|J|K|L"))
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| x -> raise (Failure ("Angmom should be S|P|D|F|G|H|I|J|K|L"))
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let to_l = function
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| S -> Positive_int.of_int 0
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@ -68,7 +68,7 @@ let of_l i =
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| 7 -> J
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| 8 -> K
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| 9 -> L
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| x -> raise (Failure ("Symmetry should be S|P|D|F|G|H|I|J|K|L"))
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| x -> raise (Failure ("Angmom should be S|P|D|F|G|H|I|J|K|L"))
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type st = t
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@ -2,14 +2,14 @@ open Qptypes
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open Sexplib.Std
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type t =
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{ sym : Symmetry.t ;
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{ sym : Angmom.t ;
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expo : AO_expo.t ;
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} [@@deriving sexp]
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let to_string p =
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let { sym = s ; expo = e } = p in
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Printf.sprintf "(%s, %22e)"
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(Symmetry.to_string s)
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(Angmom.to_string s)
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(AO_expo.to_float e)
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@ -9,7 +9,7 @@ type fmt =
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| Gaussian
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type t =
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{ sym : Symmetry.t ;
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{ sym : Angmom.t ;
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lc : ((GaussianPrimitive.t * AO_coef.t) list)
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} [@@deriving sexp]
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@ -47,7 +47,7 @@ let read_one in_channel =
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in
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let sym_str = String.sub buffer 0 2 in
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let n_str = String.sub buffer 2 ((String.length buffer)-2) in
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let sym = Symmetry.of_string (String_ext.strip sym_str) in
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let sym = Angmom.of_string (String_ext.strip sym_str) in
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let n = int_of_string (String_ext.strip n_str) in
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(* Read all the primitives *)
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let rec read_lines result = function
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@ -82,7 +82,7 @@ let read_one in_channel =
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(** Write the GTO in Gamess format *)
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let to_string_gamess { sym = sym ; lc = lc } =
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let result =
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Printf.sprintf "%s %3d" (Symmetry.to_string sym) (List.length lc)
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Printf.sprintf "%s %3d" (Angmom.to_string sym) (List.length lc)
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in
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let rec do_work accu i = function
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| [] -> List.rev accu
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@ -102,7 +102,7 @@ let to_string_gamess { sym = sym ; lc = lc } =
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(** Write the GTO in Gaussian format *)
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let to_string_gaussian { sym = sym ; lc = lc } =
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let result =
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Printf.sprintf "%s %3d 1.00" (Symmetry.to_string sym) (List.length lc)
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Printf.sprintf "%s %3d 1.00" (Angmom.to_string sym) (List.length lc)
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in
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let rec do_work accu i = function
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| [] -> List.rev accu
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@ -5,7 +5,7 @@ type fmt =
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| Gaussian
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type t =
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{ sym : Symmetry.t ;
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{ sym : Angmom.t ;
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lc : (GaussianPrimitive.t * Qptypes.AO_coef.t) list;
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} [@@deriving sexp]
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@ -9,7 +9,7 @@ module Ao_basis : sig
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ao_prim_num : AO_prim_number.t array;
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ao_prim_num_max : AO_prim_number.t;
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ao_nucl : Nucl_number.t array;
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ao_power : Symmetry.Xyz.t array;
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ao_power : Angmom.Xyz.t array;
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ao_coef : AO_coef.t array;
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ao_expo : AO_expo.t array;
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ao_cartesian : bool;
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@ -32,7 +32,7 @@ end = struct
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ao_prim_num : AO_prim_number.t array;
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ao_prim_num_max : AO_prim_number.t;
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ao_nucl : Nucl_number.t array;
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ao_power : Symmetry.Xyz.t array;
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ao_power : Angmom.Xyz.t array;
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ao_coef : AO_coef.t array;
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ao_expo : AO_expo.t array;
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ao_cartesian : bool;
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@ -87,7 +87,7 @@ end = struct
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if (data.(2*dim+i-1) > 0) then
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result.(i-1) <- result.(i-1)^"z"^(string_of_int data.(2*dim+i-1));
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done;
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Array.map Symmetry.Xyz.of_string result
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Array.map Angmom.Xyz.of_string result
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;;
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let read_ao_coef () =
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@ -133,7 +133,7 @@ end = struct
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let ao_num = AO_number.to_int b.ao_num in
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let gto_array = Array.init (AO_number.to_int b.ao_num)
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(fun i ->
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let s = Symmetry.Xyz.to_symmetry b.ao_power.(i) in
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let s = Angmom.Xyz.to_symmetry b.ao_power.(i) in
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let ao_prim_num = AO_prim_number.to_int b.ao_prim_num.(i) in
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let prims = List.init ao_prim_num (fun j ->
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let prim = { GaussianPrimitive.sym = s ;
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@ -217,9 +217,9 @@ end = struct
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let ao_power =
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let l = Array.to_list ao_power in
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List.concat [
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(list_map (fun a -> Positive_int.to_int a.Symmetry.Xyz.x) l) ;
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(list_map (fun a -> Positive_int.to_int a.Symmetry.Xyz.y) l) ;
|
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(list_map (fun a -> Positive_int.to_int a.Symmetry.Xyz.z) l) ]
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(list_map (fun a -> Positive_int.to_int a.Angmom.Xyz.x) l) ;
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(list_map (fun a -> Positive_int.to_int a.Angmom.Xyz.y) l) ;
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(list_map (fun a -> Positive_int.to_int a.Angmom.Xyz.z) l) ]
|
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in
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Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list
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~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ;
|
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@ -409,7 +409,7 @@ end = struct
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| [] -> []
|
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| (i,n,x)::tail ->
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(Printf.sprintf " %5d %6d %-8s\n" i (Nucl_number.to_int n)
|
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(Symmetry.Xyz.to_string x)
|
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(Angmom.Xyz.to_string x)
|
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)::(do_work tail)
|
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in do_work l
|
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|> String.concat ""
|
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@ -496,7 +496,7 @@ md5 = %s
|
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(b.ao_nucl |> Array.to_list |> list_map Nucl_number.to_string |>
|
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String.concat ", ")
|
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(b.ao_power |> Array.to_list |> list_map (fun x->
|
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"("^(Symmetry.Xyz.to_string x)^")" )|> String.concat ", ")
|
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"("^(Angmom.Xyz.to_string x)^")" )|> String.concat ", ")
|
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(b.ao_coef |> Array.to_list |> list_map AO_coef.to_string
|
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|> String.concat ", ")
|
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(b.ao_expo |> Array.to_list |> list_map AO_expo.to_string
|
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|
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@ -2,7 +2,7 @@ open Qptypes
|
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open Qputils
|
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open Sexplib.Std
|
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|
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type t = (Symmetry.Xyz.t * Gto.t * Nucl_number.t ) list [@@deriving sexp]
|
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type t = (Angmom.Xyz.t * Gto.t * Nucl_number.t ) list [@@deriving sexp]
|
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|
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let of_basis b =
|
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let rec do_work accu = function
|
||||
@ -10,7 +10,7 @@ let of_basis b =
|
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| (g,n)::tail ->
|
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begin
|
||||
let new_accu =
|
||||
Symmetry.Xyz.of_symmetry g.Gto.sym
|
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Angmom.Xyz.of_symmetry g.Gto.sym
|
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|> List.rev_map (fun x-> (x,g,n))
|
||||
in
|
||||
do_work (new_accu@accu) tail
|
||||
@ -25,7 +25,7 @@ let to_basis b =
|
||||
| [] -> List.rev accu
|
||||
| (s,g,n)::tail ->
|
||||
let first_sym =
|
||||
Symmetry.Xyz.of_symmetry g.Gto.sym
|
||||
Angmom.Xyz.of_symmetry g.Gto.sym
|
||||
|> List.hd
|
||||
in
|
||||
let new_accu =
|
||||
@ -42,7 +42,7 @@ let to_basis b =
|
||||
let to_string b =
|
||||
let middle = list_map (fun (x,y,z) ->
|
||||
"( "^((string_of_int (Nucl_number.to_int z)))^", "^
|
||||
(Symmetry.Xyz.to_string x)^", "^(Gto.to_string y)
|
||||
(Angmom.Xyz.to_string x)^", "^(Gto.to_string y)
|
||||
^" )"
|
||||
) b
|
||||
|> String.concat ",\n"
|
||||
|
||||
@ -5,16 +5,16 @@ open Qptypes;;
|
||||
* all the D orbitals are converted to xx, xy, xz, yy, yx
|
||||
* etc
|
||||
*)
|
||||
type t = (Symmetry.Xyz.t * Gto.t * Nucl_number.t) list [@@deriving sexp]
|
||||
type t = (Angmom.Xyz.t * Gto.t * Nucl_number.t) list [@@deriving sexp]
|
||||
|
||||
(** Transform a basis to a long basis *)
|
||||
val of_basis :
|
||||
(Gto.t * Nucl_number.t) list -> (Symmetry.Xyz.t * Gto.t * Nucl_number.t) list
|
||||
(Gto.t * Nucl_number.t) list -> (Angmom.Xyz.t * Gto.t * Nucl_number.t) list
|
||||
|
||||
(** Transform a long basis to a basis *)
|
||||
val to_basis :
|
||||
(Symmetry.Xyz.t * Gto.t * Nucl_number.t) list -> (Gto.t * Nucl_number.t) list
|
||||
(Angmom.Xyz.t * Gto.t * Nucl_number.t) list -> (Gto.t * Nucl_number.t) list
|
||||
|
||||
(** Convert the basis into its string representation *)
|
||||
val to_string :
|
||||
(Symmetry.Xyz.t * Gto.t * Nucl_number.t) list -> string
|
||||
(Angmom.Xyz.t * Gto.t * Nucl_number.t) list -> string
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
type t =
|
||||
{ sym : Symmetry.t;
|
||||
{ sym : Angmom.t;
|
||||
expo : Qptypes.AO_expo.t;
|
||||
} [@@deriving sexp]
|
||||
|
||||
@ -7,5 +7,5 @@ type t =
|
||||
val to_string : t -> string
|
||||
|
||||
(** Creation *)
|
||||
val of_sym_expo : Symmetry.t -> Qptypes.AO_expo.t -> t
|
||||
val of_sym_expo : Angmom.t -> Qptypes.AO_expo.t -> t
|
||||
|
||||
|
||||
@ -512,13 +512,14 @@ let run ?o b au c d m p cart xyz_file =
|
||||
let ao_num = List.length long_basis in
|
||||
Ezfio.set_ao_basis_ao_num ao_num;
|
||||
Ezfio.set_ao_basis_ao_basis b;
|
||||
Ezfio.set_basis_basis b;
|
||||
let ao_prim_num = list_map (fun (_,g,_) -> List.length g.Gto.lc) long_basis
|
||||
and ao_nucl = list_map (fun (_,_,n) -> Nucl_number.to_int n) long_basis
|
||||
and ao_power=
|
||||
let l = list_map (fun (x,_,_) -> x) long_basis in
|
||||
(list_map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.x)) l)@
|
||||
(list_map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.y)) l)@
|
||||
(list_map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.z)) l)
|
||||
(list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.x)) l)@
|
||||
(list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.y)) l)@
|
||||
(list_map (fun t -> Positive_int.to_int Angmom.Xyz.(t.z)) l)
|
||||
in
|
||||
let ao_prim_num_max = List.fold_left (fun s x ->
|
||||
if x > s then x
|
||||
@ -561,6 +562,78 @@ let run ?o b au c d m p cart xyz_file =
|
||||
and ao_expo = create_expo_coef `Expos
|
||||
in
|
||||
let () =
|
||||
let shell_num = List.length basis in
|
||||
let lc : (GaussianPrimitive.t * Qptypes.AO_coef.t) list list =
|
||||
list_map ( fun (g,_) -> g.Gto.lc ) basis
|
||||
in
|
||||
let ang_mom =
|
||||
list_map (fun (l : (GaussianPrimitive.t * Qptypes.AO_coef.t) list) ->
|
||||
let x, _ = List.hd l in
|
||||
Angmom.to_l x.GaussianPrimitive.sym |> Qptypes.Positive_int.to_int
|
||||
) lc
|
||||
in
|
||||
let expo =
|
||||
list_map (fun l -> list_map (fun (x,_) -> Qptypes.AO_expo.to_float x.GaussianPrimitive.expo) l ) lc
|
||||
|> List.concat
|
||||
in
|
||||
let coef =
|
||||
list_map (fun l ->
|
||||
list_map (fun (_,x) -> Qptypes.AO_coef.to_float x) l
|
||||
) lc
|
||||
|> List.concat
|
||||
in
|
||||
let shell_prim_num =
|
||||
list_map List.length lc
|
||||
in
|
||||
let shell_prim_idx =
|
||||
let rec aux count accu = function
|
||||
| [] -> List.rev accu
|
||||
| l::rest ->
|
||||
let newcount = count+(List.length l) in
|
||||
aux newcount (count::accu) rest
|
||||
in
|
||||
aux 1 [] lc
|
||||
in
|
||||
let prim_num = List.length coef in
|
||||
Ezfio.set_basis_typ "Gaussian";
|
||||
Ezfio.set_basis_shell_num shell_num;
|
||||
Ezfio.set_basis_prim_num prim_num ;
|
||||
Ezfio.set_basis_shell_prim_num (Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| shell_num |] ~data:shell_prim_num);
|
||||
Ezfio.set_basis_shell_ang_mom (Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| shell_num |] ~data:ang_mom ) ;
|
||||
Ezfio.set_basis_shell_prim_index (Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| shell_num |] ~data:shell_prim_idx) ;
|
||||
Ezfio.set_basis_basis_nucleus_index (Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| nucl_num |]
|
||||
~data:(
|
||||
list_map (fun (_,n) -> Nucl_number.to_int n) basis
|
||||
|> List.fold_left (fun accu i ->
|
||||
match accu with
|
||||
| [] -> []
|
||||
| (h,j) :: rest -> if j == i then ((h+1,j)::rest) else ((h+1,i)::(h+1,j)::rest)
|
||||
) [(0,0)]
|
||||
|> List.rev
|
||||
|> List.map fst
|
||||
)) ;
|
||||
Ezfio.set_basis_nucleus_shell_num(Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| nucl_num |]
|
||||
~data:(
|
||||
list_map (fun (_,n) -> Nucl_number.to_int n) basis
|
||||
|> List.fold_left (fun accu i ->
|
||||
match accu with
|
||||
| [] -> [(1,i)]
|
||||
| (h,j) :: rest -> if j == i then ((h+1,j)::rest) else ((1,i)::(h,j)::rest)
|
||||
) []
|
||||
|> List.rev
|
||||
|> List.map fst
|
||||
)) ;
|
||||
Ezfio.set_basis_prim_coef (Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| prim_num |] ~data:coef) ;
|
||||
Ezfio.set_basis_prim_expo (Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| prim_num |] ~data:expo) ;
|
||||
|
||||
|
||||
Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
|
||||
~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
|
||||
Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list
|
||||
|
||||
@ -1 +1,2 @@
|
||||
nuclei
|
||||
basis
|
||||
|
||||
@ -6,6 +6,23 @@ BEGIN_PROVIDER [ integer, ao_prim_num_max ]
|
||||
ao_prim_num_max = maxval(ao_prim_num)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, ao_shell, (ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Index of the shell to which the AO corresponds
|
||||
END_DOC
|
||||
integer :: i, j, k, n
|
||||
k=0
|
||||
do i=1,shell_num
|
||||
n = shell_ang_mom(i)+1
|
||||
do j=1,(n*(n+1))/2
|
||||
k = k+1
|
||||
ao_shell(k) = i
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num,ao_prim_num_max) ]
|
||||
&BEGIN_PROVIDER [ double precision, ao_coef_normalization_factor, (ao_num) ]
|
||||
implicit none
|
||||
@ -23,14 +40,15 @@ END_PROVIDER
|
||||
|
||||
do i=1,ao_num
|
||||
|
||||
powA(1) = ao_power(i,1)
|
||||
powA(2) = ao_power(i,2)
|
||||
powA(3) = ao_power(i,3)
|
||||
powA(1) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3)
|
||||
powA(2) = 0
|
||||
powA(3) = 0
|
||||
|
||||
! Normalization of the primitives
|
||||
if (primitives_normalized) then
|
||||
do j=1,ao_prim_num(i)
|
||||
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
|
||||
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j), &
|
||||
powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
|
||||
ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm)
|
||||
enddo
|
||||
else
|
||||
@ -39,6 +57,10 @@ END_PROVIDER
|
||||
enddo
|
||||
endif
|
||||
|
||||
powA(1) = ao_power(i,1)
|
||||
powA(2) = ao_power(i,2)
|
||||
powA(3) = ao_power(i,3)
|
||||
|
||||
! Normalization of the contracted basis functions
|
||||
if (ao_normalized) then
|
||||
norm = 0.d0
|
||||
@ -56,39 +78,6 @@ END_PROVIDER
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_coef_normalization_libint_factor, (ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! |AO| normalization for interfacing with libint
|
||||
END_DOC
|
||||
double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
|
||||
integer :: l, powA(3), nz
|
||||
integer :: i,j,k
|
||||
nz=100
|
||||
C_A(1) = 0.d0
|
||||
C_A(2) = 0.d0
|
||||
C_A(3) = 0.d0
|
||||
|
||||
do i=1,ao_num
|
||||
powA(1) = ao_l(i)
|
||||
powA(2) = 0
|
||||
powA(3) = 0
|
||||
|
||||
! Normalization of the contracted basis functions
|
||||
norm = 0.d0
|
||||
do j=1,ao_prim_num(i)
|
||||
do k=1,ao_prim_num(i)
|
||||
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
|
||||
norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
|
||||
enddo
|
||||
enddo
|
||||
ao_coef_normalization_libint_factor(i) = ao_coef_normalization_factor(i) * sqrt(norm)
|
||||
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered, (ao_num,ao_prim_num_max) ]
|
||||
&BEGIN_PROVIDER [ double precision, ao_expo_ordered, (ao_num,ao_prim_num_max) ]
|
||||
implicit none
|
||||
@ -231,38 +220,11 @@ END_PROVIDER
|
||||
END_DOC
|
||||
do i = 1, nucl_num
|
||||
Nucl_num_shell_Aos(i) = 0
|
||||
|
||||
do j = 1, Nucl_N_Aos(i)
|
||||
if(ao_l(Nucl_Aos(i,j))==0)then
|
||||
! S type function
|
||||
Nucl_num_shell_Aos(i)+=1
|
||||
Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
|
||||
elseif(ao_l(Nucl_Aos(i,j))==1)then
|
||||
! P type function
|
||||
if(ao_power(Nucl_Aos(i,j),1)==1)then
|
||||
if (ao_power(Nucl_Aos(i,j),1) == ao_l(Nucl_Aos(i,j))) then
|
||||
Nucl_num_shell_Aos(i)+=1
|
||||
Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
|
||||
endif
|
||||
elseif(ao_l(Nucl_Aos(i,j))==2)then
|
||||
! D type function
|
||||
if(ao_power(Nucl_Aos(i,j),1)==2)then
|
||||
Nucl_num_shell_Aos(i)+=1
|
||||
Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
|
||||
endif
|
||||
elseif(ao_l(Nucl_Aos(i,j))==3)then
|
||||
! F type function
|
||||
if(ao_power(Nucl_Aos(i,j),1)==3)then
|
||||
Nucl_num_shell_Aos(i)+=1
|
||||
Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
|
||||
endif
|
||||
elseif(ao_l(Nucl_Aos(i,j))==4)then
|
||||
! G type function
|
||||
if(ao_power(Nucl_Aos(i,j),1)==4)then
|
||||
Nucl_num_shell_Aos(i)+=1
|
||||
Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
|
||||
endif
|
||||
endif
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
@ -96,8 +96,12 @@ end
|
||||
! x=cos(theta)
|
||||
|
||||
double precision function ylm_real(l,m,x,phi)
|
||||
implicit double precision (a-h,o-z)
|
||||
DIMENSION PM(0:100,0:100)
|
||||
implicit none
|
||||
integer :: MM, iabs_m, m, l
|
||||
double precision :: pi, fourpi, factor, x, phi, coef
|
||||
double precision :: xchap, ychap, zchap
|
||||
double precision, external :: fact
|
||||
double precision :: PM(0:100,0:100), plm
|
||||
MM=100
|
||||
pi=dacos(-1.d0)
|
||||
fourpi=4.d0*pi
|
||||
@ -1150,8 +1154,10 @@ end
|
||||
! Output: PM(m,n) --- Pmn(x)
|
||||
! =====================================================
|
||||
!
|
||||
IMPLICIT DOUBLE PRECISION (P,X)
|
||||
DIMENSION PM(0:MM,0:(N+1))
|
||||
implicit none
|
||||
! IMPLICIT DOUBLE PRECISION (P,X)
|
||||
integer :: MM, N, I, J, M
|
||||
double precision :: PM(0:MM,0:(N+1)), X, XQ, XS
|
||||
DOUBLE PRECISION, SAVE :: INVERSE(100) = 0.D0
|
||||
DOUBLE PRECISION :: LS, II, JJ
|
||||
IF (INVERSE(1) == 0.d0) THEN
|
||||
@ -1202,8 +1208,9 @@ end
|
||||
! P_l^|m|(cos(theta)) exp(i m phi)
|
||||
|
||||
subroutine erreur(x,n,rmoy,error)
|
||||
implicit double precision(a-h,o-z)
|
||||
dimension x(n)
|
||||
implicit none
|
||||
integer :: i, n
|
||||
double precision :: x(n), rn, rn1, error, rmoy
|
||||
! calcul de la moyenne
|
||||
rmoy=0.d0
|
||||
do i=1,n
|
||||
|
||||
75
src/basis/EZFIO.cfg
Normal file
75
src/basis/EZFIO.cfg
Normal file
@ -0,0 +1,75 @@
|
||||
[basis]
|
||||
type: character*(256)
|
||||
doc: Name of the |AO| basis set
|
||||
interface: ezfio, provider
|
||||
|
||||
[typ]
|
||||
type: character*(32)
|
||||
doc: Type of basis set. Only 'Gaussian' is supported
|
||||
interface: ezfio, provider
|
||||
|
||||
[shell_num]
|
||||
type: integer
|
||||
doc: Number of shells
|
||||
interface: ezfio, provider
|
||||
|
||||
[nucleus_shell_num]
|
||||
type: integer
|
||||
doc: Number of shells per nucleus
|
||||
size: (nuclei.nucl_num)
|
||||
interface: ezfio, provider
|
||||
|
||||
[shell_normalization_factor]
|
||||
type: double precision
|
||||
doc: Normalization factor applied to the whole shell, ex $1/\sqrt{ <d_{z^2}|d_{z^2}>}$
|
||||
size: (basis.shell_num)
|
||||
interface: ezfio
|
||||
|
||||
[shell_ang_mom]
|
||||
type: integer
|
||||
doc: Angular momentum of each shell
|
||||
size: (basis.shell_num)
|
||||
interface: ezfio, provider
|
||||
|
||||
[shell_prim_num]
|
||||
type: integer
|
||||
doc: Number of primitives in a shell
|
||||
size: (basis.shell_num)
|
||||
interface: ezfio, provider
|
||||
|
||||
[shell_prim_index]
|
||||
type: integer
|
||||
doc: Max number of primitives in a shell
|
||||
size: (basis.shell_num)
|
||||
interface: ezfio, provider
|
||||
|
||||
[basis_nucleus_index]
|
||||
type: integer
|
||||
doc: Index of the nucleus on which the shell is centered
|
||||
size: (nuclei.nucl_num)
|
||||
interface: ezfio, provider
|
||||
|
||||
[prim_normalization_factor]
|
||||
type: double precision
|
||||
doc: Normalization factor applied to each primitive
|
||||
size: (basis.prim_num)
|
||||
interface: ezfio
|
||||
|
||||
[prim_num]
|
||||
type: integer
|
||||
doc: Total number of primitives
|
||||
interface: ezfio, provider
|
||||
|
||||
[prim_coef]
|
||||
type: double precision
|
||||
doc: Primitive coefficients
|
||||
size: (basis.prim_num)
|
||||
interface: ezfio, provider
|
||||
|
||||
[prim_expo]
|
||||
type: double precision
|
||||
doc: Exponents in the shell
|
||||
size: (basis.prim_num)
|
||||
interface: ezfio, provider
|
||||
|
||||
|
||||
1
src/basis/NEED
Normal file
1
src/basis/NEED
Normal file
@ -0,0 +1 @@
|
||||
nuclei
|
||||
8
src/basis/README.rst
Normal file
8
src/basis/README.rst
Normal file
@ -0,0 +1,8 @@
|
||||
======
|
||||
basis
|
||||
======
|
||||
|
||||
This module contains the basis set information, which will then be used to build the atomic orbitals.
|
||||
|
||||
|
||||
|
||||
119
src/basis/basis.irp.f
Normal file
119
src/basis/basis.irp.f
Normal file
@ -0,0 +1,119 @@
|
||||
BEGIN_PROVIDER [ double precision, shell_normalization_factor , (shell_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of primitives per |AO|
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
if (mpi_master) then
|
||||
if (size(shell_normalization_factor) == 0) return
|
||||
|
||||
call ezfio_has_basis_shell_normalization_factor(has)
|
||||
if (has) then
|
||||
write(6,'(A)') '.. >>>>> [ IO READ: shell_normalization_factor ] <<<<< ..'
|
||||
call ezfio_get_basis_shell_normalization_factor(shell_normalization_factor)
|
||||
else
|
||||
|
||||
double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
|
||||
integer :: l, powA(3), nz
|
||||
integer :: i,j,k
|
||||
nz=100
|
||||
C_A(1) = 0.d0
|
||||
C_A(2) = 0.d0
|
||||
C_A(3) = 0.d0
|
||||
|
||||
do i=1,shell_num
|
||||
|
||||
powA(1) = shell_ang_mom(i)
|
||||
powA(2) = 0
|
||||
powA(3) = 0
|
||||
|
||||
norm = 0.d0
|
||||
do k=shell_prim_index(i),shell_prim_index(i)+shell_prim_num(i)-1
|
||||
do j=shell_prim_index(i),shell_prim_index(i)+shell_prim_num(i)-1
|
||||
call overlap_gaussian_xyz(C_A,C_A,prim_expo(j),prim_expo(k), &
|
||||
powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
|
||||
norm = norm+c*prim_coef(j)*prim_coef(k) * prim_normalization_factor(j) * prim_normalization_factor(k)
|
||||
enddo
|
||||
enddo
|
||||
shell_normalization_factor(i) = 1.d0/dsqrt(norm)
|
||||
enddo
|
||||
|
||||
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( shell_normalization_factor, (shell_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read shell_normalization_factor with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
call write_time(6)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, prim_normalization_factor , (prim_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of primitives per |AO|
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
if (mpi_master) then
|
||||
if (size(prim_normalization_factor) == 0) return
|
||||
|
||||
call ezfio_has_basis_prim_normalization_factor(has)
|
||||
if (has) then
|
||||
write(6,'(A)') '.. >>>>> [ IO READ: prim_normalization_factor ] <<<<< ..'
|
||||
call ezfio_get_basis_prim_normalization_factor(prim_normalization_factor)
|
||||
else
|
||||
|
||||
double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
|
||||
integer :: l, powA(3), nz
|
||||
integer :: i,j,k
|
||||
nz=100
|
||||
C_A(1) = 0.d0
|
||||
C_A(2) = 0.d0
|
||||
C_A(3) = 0.d0
|
||||
|
||||
do i=1,shell_num
|
||||
|
||||
powA(1) = shell_ang_mom(i)
|
||||
powA(2) = 0
|
||||
powA(3) = 0
|
||||
|
||||
do k=shell_prim_index(i),shell_prim_index(i)+shell_prim_num(i)-1
|
||||
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
|
||||
|
||||
|
||||
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( prim_normalization_factor, (prim_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read prim_normalization_factor with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
call write_time(6)
|
||||
|
||||
END_PROVIDER
|
||||
@ -27,9 +27,7 @@ BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int) ]
|
||||
full_ijkl_bitmask(j) = 0_bit_kind
|
||||
do i=0,bit_kind_size-1
|
||||
k=k+1
|
||||
if (mo_class(k) /= 'Deleted') then
|
||||
full_ijkl_bitmask(j) = ibset(full_ijkl_bitmask(j),i)
|
||||
endif
|
||||
full_ijkl_bitmask(j) = ibset(full_ijkl_bitmask(j),i)
|
||||
if (k == mo_num) exit
|
||||
enddo
|
||||
enddo
|
||||
|
||||
@ -286,7 +286,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
|
||||
call write_int(6,nproc_target,'Number of threads for PT2')
|
||||
call write_double(6,mem,'Memory (Gb)')
|
||||
|
||||
call omp_set_nested(.false.)
|
||||
call omp_set_max_active_levels(1)
|
||||
|
||||
|
||||
print '(A)', '========== ======================= ===================== ===================== ==========='
|
||||
@ -313,6 +313,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
|
||||
endif
|
||||
!$OMP END PARALLEL
|
||||
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
|
||||
call omp_set_max_active_levels(8)
|
||||
|
||||
print '(A)', '========== ======================= ===================== ===================== ==========='
|
||||
|
||||
|
||||
@ -253,12 +253,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
||||
deallocate(exc_degree)
|
||||
nmax=k-1
|
||||
|
||||
allocate(iorder(nmax))
|
||||
do i=1,nmax
|
||||
iorder(i) = i
|
||||
enddo
|
||||
call isort(indices,iorder,nmax)
|
||||
deallocate(iorder)
|
||||
call isort_noidx(indices,nmax)
|
||||
|
||||
! Start with 32 elements. Size will double along with the filtering.
|
||||
allocate(preinteresting(0:32), prefullinteresting(0:32), &
|
||||
@ -749,7 +744,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
||||
|
||||
double precision :: eigvalues(N_states+1)
|
||||
double precision :: work(1+6*(N_states+1)+2*(N_states+1)**2)
|
||||
integer :: iwork(3+5*(N_states+1)), info, k
|
||||
integer :: info, k , iwork(N_states+1)
|
||||
|
||||
if (do_diag) then
|
||||
double precision :: pt2_matrix(N_states+1,N_states+1)
|
||||
@ -761,8 +756,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
||||
pt2_matrix(N_states+1,istate) = mat(istate,p1,p2)
|
||||
enddo
|
||||
|
||||
call DSYEVD( 'V', 'U', N_states+1, pt2_matrix, N_states+1, eigvalues, &
|
||||
work, size(work), iwork, size(iwork), info )
|
||||
call DSYEV( 'V', 'U', N_states+1, pt2_matrix, N_states+1, eigvalues, &
|
||||
work, size(work), info )
|
||||
if (info /= 0) then
|
||||
print *, 'error in '//irp_here
|
||||
stop -1
|
||||
@ -770,7 +765,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
||||
pt2_matrix = dabs(pt2_matrix)
|
||||
iwork(1:N_states+1) = maxloc(pt2_matrix,DIM=1)
|
||||
do k=1,N_states
|
||||
e_pert(iwork(k)) = eigvalues(k) - E0(iwork(k))
|
||||
e_pert(k) = eigvalues(iwork(k)) - E0(k)
|
||||
enddo
|
||||
endif
|
||||
|
||||
|
||||
@ -1,3 +1,9 @@
|
||||
real*8 function logabsgamma(x)
|
||||
implicit none
|
||||
real*8, intent(in) :: x
|
||||
logabsgamma = log(abs(gamma(x)))
|
||||
end function logabsgamma
|
||||
|
||||
BEGIN_PROVIDER [ integer, NSOMOMax]
|
||||
&BEGIN_PROVIDER [ integer, NCSFMax]
|
||||
&BEGIN_PROVIDER [ integer*8, NMO]
|
||||
@ -22,33 +28,65 @@
|
||||
integer NSOMO
|
||||
integer dimcsfpercfg
|
||||
integer detDimperBF
|
||||
real*8 :: coeff
|
||||
real*8 :: coeff, binom1, binom2
|
||||
integer MS
|
||||
integer ncfgpersomo
|
||||
real*8, external :: logabsgamma
|
||||
detDimperBF = 0
|
||||
MS = elec_alpha_num-elec_beta_num
|
||||
! number of cfgs = number of dets for 0 somos
|
||||
n_CSF = cfg_seniority_index(0)-1
|
||||
n_CSF = 0
|
||||
ncfgprev = cfg_seniority_index(0)
|
||||
do i = 0-iand(MS,1)+2, NSOMOMax,2
|
||||
if(cfg_seniority_index(i) .EQ. -1)then
|
||||
ncfgpersomo = N_configuration + 1
|
||||
else
|
||||
ncfgpersomo = cfg_seniority_index(i)
|
||||
endif
|
||||
ncfg = ncfgpersomo - ncfgprev
|
||||
!detDimperBF = max(1,nint((binom(i,(i+1)/2))))
|
||||
if (i > 2) then
|
||||
dimcsfpercfg = max(1,nint((binom(i-2,(i-2+1)/2)-binom(i-2,((i-2+1)/2)+1))))
|
||||
else
|
||||
dimcsfpercfg = 1
|
||||
endif
|
||||
n_CSF += ncfg * dimcsfpercfg
|
||||
!if(cfg_seniority_index(i+2) == -1) EXIT
|
||||
!if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF
|
||||
ncfgprev = cfg_seniority_index(i)
|
||||
ncfgpersomo = ncfgprev
|
||||
do i = iand(MS,1), NSOMOMax-2,2
|
||||
if(cfg_seniority_index(i) .EQ. -1) then
|
||||
cycle
|
||||
endif
|
||||
if(cfg_seniority_index(i+2) .EQ. -1) then
|
||||
ncfgpersomo = N_configuration + 1
|
||||
else
|
||||
if(cfg_seniority_index(i+2) > ncfgpersomo) then
|
||||
ncfgpersomo = cfg_seniority_index(i+2)
|
||||
else
|
||||
k = 0
|
||||
do while(cfg_seniority_index(i+2+k) < ncfgpersomo)
|
||||
k = k + 2
|
||||
ncfgpersomo = cfg_seniority_index(i+2+k)
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
ncfg = ncfgpersomo - ncfgprev
|
||||
if(iand(MS,1) .EQ. 0) then
|
||||
!dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
|
||||
binom1 = dexp(logabsgamma(1.0d0*(i+1)) &
|
||||
- logabsgamma(1.0d0*((i/2)+1)) &
|
||||
- logabsgamma(1.0d0*(i-((i/2))+1)));
|
||||
binom2 = dexp(logabsgamma(1.0d0*(i+1)) &
|
||||
- logabsgamma(1.0d0*(((i/2)+1)+1)) &
|
||||
- logabsgamma(1.0d0*(i-((i/2)+1)+1)));
|
||||
dimcsfpercfg = max(1,nint(binom1 - binom2))
|
||||
else
|
||||
!dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2))))
|
||||
binom1 = dexp(logabsgamma(1.0d0*(i+1)) &
|
||||
- logabsgamma(1.0d0*(((i+1)/2)+1)) &
|
||||
- logabsgamma(1.0d0*(i-(((i+1)/2))+1)));
|
||||
binom2 = dexp(logabsgamma(1.0d0*(i+1)) &
|
||||
- logabsgamma(1.0d0*((((i+3)/2)+1)+1)) &
|
||||
- logabsgamma(1.0d0*(i-(((i+3)/2)+1)+1)));
|
||||
dimcsfpercfg = max(1,nint(binom1 - binom2))
|
||||
endif
|
||||
n_CSF += ncfg * dimcsfpercfg
|
||||
if(cfg_seniority_index(i+2) > ncfgprev) then
|
||||
ncfgprev = cfg_seniority_index(i+2)
|
||||
else
|
||||
k = 0
|
||||
do while(cfg_seniority_index(i+2+k) < ncfgprev)
|
||||
k = k + 2
|
||||
ncfgprev = cfg_seniority_index(i+2+k)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
END_PROVIDER
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout)
|
||||
|
||||
@ -197,6 +197,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
|
||||
call write_int(6,N_st,'Number of states')
|
||||
call write_int(6,N_st_diag,'Number of states in diagonalization')
|
||||
call write_int(6,sze,'Number of determinants')
|
||||
call write_int(6,sze_csf,'Number of CSFs')
|
||||
call write_int(6,nproc_target,'Number of threads for diagonalization')
|
||||
call write_double(6, r1, 'Memory(Gb)')
|
||||
if (disk_based) then
|
||||
|
||||
@ -72,7 +72,7 @@ subroutine run_dress_slave(thread,iproce,energy)
|
||||
provide psi_energy
|
||||
ending = dress_N_cp+1
|
||||
ntask_tbd = 0
|
||||
call omp_set_nested(.true.)
|
||||
call omp_set_max_active_levels(8)
|
||||
|
||||
!$OMP PARALLEL DEFAULT(SHARED) &
|
||||
!$OMP PRIVATE(interesting, breve_delta_m, task_id) &
|
||||
@ -84,7 +84,7 @@ subroutine run_dress_slave(thread,iproce,energy)
|
||||
zmq_socket_push = new_zmq_push_socket(thread)
|
||||
integer, external :: connect_to_taskserver
|
||||
!$OMP CRITICAL
|
||||
call omp_set_nested(.false.)
|
||||
call omp_set_max_active_levels(1)
|
||||
if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
|
||||
print *, irp_here, ': Unable to connect to task server'
|
||||
stop -1
|
||||
@ -296,7 +296,7 @@ subroutine run_dress_slave(thread,iproce,energy)
|
||||
!$OMP END CRITICAL
|
||||
|
||||
!$OMP END PARALLEL
|
||||
call omp_set_nested(.false.)
|
||||
call omp_set_max_active_levels(1)
|
||||
! do i=0,dress_N_cp+1
|
||||
! call omp_destroy_lock(lck_sto(i))
|
||||
! end do
|
||||
|
||||
@ -47,10 +47,3 @@ type: Disk_access
|
||||
doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: None
|
||||
|
||||
|
||||
[restore_symm]
|
||||
type: logical
|
||||
doc: If true, try to find symmetry in the MO coefficient matrices
|
||||
interface: ezfio,provider,ocaml
|
||||
default: True
|
||||
|
||||
@ -5,18 +5,14 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
|
||||
!
|
||||
! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi>
|
||||
!
|
||||
! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
|
||||
! where the indices (i,j,k,l) belong to all MOs.
|
||||
!
|
||||
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec} * (N_{elec} - 1)/2
|
||||
! The normalization (i.e. sum of diagonal elements) is set to $N_{elec} * (N_{elec} - 1)/2$
|
||||
!
|
||||
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
|
||||
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO are set to zero
|
||||
! The state-averaged two-electron energy :
|
||||
!
|
||||
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
|
||||
! The two-electron energy of each state can be computed as:
|
||||
!
|
||||
! \sum_{i,j,k,l = 1, n_core_inact_act_orb} two_e_dm_mo(i,j,k,l,istate) * < ii jj | kk ll >
|
||||
!
|
||||
! with ii = list_core_inact_act(i), jj = list_core_inact_act(j), kk = list_core_inact_act(k), ll = list_core_inact_act(l)
|
||||
! \sum_{i,j,k,l = 1, mo_num} two_e_dm_mo(i,j,k,l) * < ii jj | kk ll >
|
||||
END_DOC
|
||||
two_e_dm_mo = 0.d0
|
||||
integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
|
||||
|
||||
5
src/utils/EZFIO.cfg
Normal file
5
src/utils/EZFIO.cfg
Normal file
@ -0,0 +1,5 @@
|
||||
[restore_symm]
|
||||
type: logical
|
||||
doc: If true, try to find symmetry in the MO coefficient matrices
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
173
src/utils/intel.f90
Normal file
173
src/utils/intel.f90
Normal file
@ -0,0 +1,173 @@
|
||||
module intel
|
||||
use, intrinsic :: iso_c_binding
|
||||
interface
|
||||
subroutine ippsSortAscend_32s_I(pSrc, len) bind(C, name='ippsSortAscend_32s_I')
|
||||
use iso_c_binding
|
||||
integer, intent(in), value :: len
|
||||
integer, intent(inout) :: pSrc(len)
|
||||
end
|
||||
end interface
|
||||
interface
|
||||
subroutine ippsSortAscend_32f_I(pSrc, len) bind(C, name='ippsSortAscend_32f_I')
|
||||
use iso_c_binding
|
||||
integer, intent(in), value :: len
|
||||
real, intent(inout) :: pSrc(len)
|
||||
end
|
||||
end interface
|
||||
interface
|
||||
subroutine ippsSortAscend_64s_I(pSrc, len) bind(C, name='ippsSortAscend_64s_I')
|
||||
use iso_c_binding
|
||||
integer, intent(in), value :: len
|
||||
integer*8, intent(inout) :: pSrc(len)
|
||||
end
|
||||
end interface
|
||||
interface
|
||||
subroutine ippsSortAscend_64f_I(pSrc, len) bind(C, name='ippsSortAscend_64f_I')
|
||||
use iso_c_binding
|
||||
integer, intent(in), value :: len
|
||||
double precision, intent(inout) :: pSrc(len)
|
||||
end
|
||||
end interface
|
||||
|
||||
interface
|
||||
subroutine ippsSortRadixIndexGetBufferSize(len, dataType, pBufSize) bind(C, name='ippsSortRadixIndexGetBufferSize')
|
||||
use iso_c_binding
|
||||
integer, intent(in), value :: len
|
||||
integer, intent(in), value :: dataType
|
||||
integer, intent(out) :: pBufSize
|
||||
end
|
||||
end interface
|
||||
|
||||
interface
|
||||
subroutine ippsSortRadixAscend_16s_I(pSrc, len, pTmp) bind(C, name='ippsSortRadixAscend_16s_I')
|
||||
use iso_c_binding
|
||||
integer, intent(in), value :: len
|
||||
integer*2, intent(inout) :: pSrc(len)
|
||||
character, intent(inout) :: pTmp(len)
|
||||
end
|
||||
end interface
|
||||
interface
|
||||
subroutine ippsSortRadixAscend_32s_I(pSrc, len, pTmp) bind(C, name='ippsSortRadixAscend_32s_I')
|
||||
use iso_c_binding
|
||||
integer, intent(in), value :: len
|
||||
integer, intent(inout) :: pSrc(len)
|
||||
character, intent(inout) :: pTmp(len)
|
||||
end
|
||||
end interface
|
||||
interface
|
||||
subroutine ippsSortRadixAscend_32f_I(pSrc, len, pTmp) bind(C, name='ippsSortRadixAscend_32f_I')
|
||||
use iso_c_binding
|
||||
integer, intent(in), value :: len
|
||||
real, intent(inout) :: pSrc(len)
|
||||
character, intent(inout) :: pTmp(len)
|
||||
end
|
||||
end interface
|
||||
interface
|
||||
subroutine ippsSortRadixAscend_64s_I(pSrc, len, pTmp) bind(C, name='ippsSortRadixAscend_64s_I')
|
||||
use iso_c_binding
|
||||
integer, intent(in), value :: len
|
||||
integer*8, intent(inout) :: pSrc(len)
|
||||
character, intent(inout) :: pTmp(len)
|
||||
end
|
||||
end interface
|
||||
interface
|
||||
subroutine ippsSortRadixAscend_64f_I(pSrc, len, pTmp) bind(C, name='ippsSortRadixAscend_64f_I')
|
||||
use iso_c_binding
|
||||
integer, intent(in), value :: len
|
||||
double precision, intent(inout) :: pSrc(len)
|
||||
character, intent(inout) :: pTmp(len)
|
||||
end
|
||||
end interface
|
||||
|
||||
interface
|
||||
subroutine ippsSortRadixIndexAscend_16s(pSrc, srcStrideBytes, pDstIndx, len, pTmpIndx) bind(C, name='ippsSortRadixIndexAscend_16s')
|
||||
use iso_c_binding
|
||||
integer, intent(in), value :: len
|
||||
integer*2, intent(inout) :: pSrc(len)
|
||||
integer, intent(in), value :: srcStrideBytes
|
||||
integer, intent(inout) :: pDstIndx(len)
|
||||
character, intent(inout) :: pTmpIndx(len)
|
||||
end
|
||||
end interface
|
||||
interface
|
||||
subroutine ippsSortRadixIndexAscend_32s(pSrc, srcStrideBytes, pDstIndx, len, pTmpIndx) bind(C, name='ippsSortRadixIndexAscend_32s')
|
||||
use iso_c_binding
|
||||
integer, intent(in), value :: len
|
||||
integer, intent(inout) :: pSrc(len)
|
||||
integer, intent(in), value :: srcStrideBytes
|
||||
integer, intent(inout) :: pDstIndx(len)
|
||||
character, intent(inout) :: pTmpIndx(len)
|
||||
end
|
||||
end interface
|
||||
interface
|
||||
subroutine ippsSortRadixIndexAscend_32f(pSrc, srcStrideBytes, pDstIndx, len, pTmpIndx) bind(C,name='ippsSortRadixIndexAscend_32f')
|
||||
use iso_c_binding
|
||||
integer, intent(in), value :: len
|
||||
real , intent(inout) :: pSrc(len)
|
||||
integer, intent(in), value :: srcStrideBytes
|
||||
integer, intent(inout) :: pDstIndx(len)
|
||||
character, intent(inout) :: pTmpIndx(len)
|
||||
end
|
||||
end interface
|
||||
interface
|
||||
subroutine ippsSortRadixIndexAscend_64s(pSrc, srcStrideBytes, pDstIndx, len, pTmpIndx) bind(C, name='ippsSortRadixIndexAscend_64s')
|
||||
use iso_c_binding
|
||||
integer, intent(in), value :: len
|
||||
integer*8, intent(inout) :: pSrc(len)
|
||||
integer, intent(in), value :: srcStrideBytes
|
||||
integer, intent(inout) :: pDstIndx(len)
|
||||
character, intent(inout) :: pTmpIndx(len)
|
||||
end
|
||||
end interface
|
||||
interface
|
||||
subroutine ippsSortRadixIndexAscend_64f(pSrc, srcStrideBytes, pDstIndx, len, pTmpIndx) bind(C,name='ippsSortRadixIndexAscend_64f')
|
||||
use iso_c_binding
|
||||
integer, intent(in), value :: len
|
||||
real*8 , intent(inout) :: pSrc(len)
|
||||
integer, intent(in), value :: srcStrideBytes
|
||||
integer, intent(inout) :: pDstIndx(len)
|
||||
character, intent(inout) :: pTmpIndx(len)
|
||||
end
|
||||
end interface
|
||||
|
||||
interface
|
||||
subroutine ippsSortIndexAscend_32f_I(pSrcDst, pDstIndx, len) bind(C,name='ippsSortIndexAscend_32f_I')
|
||||
use iso_c_binding
|
||||
real(4), intent(in) :: pSrcDst(*)
|
||||
integer(4), intent(inout) :: pDstIndx(*)
|
||||
integer(4), intent(in), value :: len
|
||||
end
|
||||
end interface
|
||||
interface
|
||||
subroutine ippsSortIndexAscend_32s_I(pSrcDst, pDstIndx, len) bind(C,name='ippsSortIndexAscend_32s_I')
|
||||
use iso_c_binding
|
||||
integer(4), intent(in) :: pSrcDst(*)
|
||||
integer(4), intent(inout) :: pDstIndx(*)
|
||||
integer(4), intent(in), value :: len
|
||||
end
|
||||
end interface
|
||||
interface
|
||||
subroutine ippsSortIndexAscend_64f_I(pSrcDst, pDstIndx, len) bind(C,name='ippsSortIndexAscend_64f_I')
|
||||
use iso_c_binding
|
||||
real(8), intent(in) :: pSrcDst(*)
|
||||
integer(4), intent(inout) :: pDstIndx(*)
|
||||
integer(4), intent(in), value :: len
|
||||
end
|
||||
end interface
|
||||
interface
|
||||
subroutine ippsSortIndexAscend_64s_I(pSrcDst, pDstIndx, len) bind(C,name='ippsSortIndexAscend_64s_I')
|
||||
use iso_c_binding
|
||||
integer(8), intent(in) :: pSrcDst(*)
|
||||
integer(4), intent(inout) :: pDstIndx(*)
|
||||
integer(4), intent(in), value :: len
|
||||
end
|
||||
end interface
|
||||
interface
|
||||
subroutine ippsSortIndexAscend_16s_I(pSrcDst, pDstIndx, len) bind(C,name='ippsSortIndexAscend_16s_I')
|
||||
use iso_c_binding
|
||||
integer(2), intent(in) :: pSrcDst(*)
|
||||
integer(4), intent(inout) :: pDstIndx(*)
|
||||
integer(4), intent(in), value :: len
|
||||
end
|
||||
end interface
|
||||
end module
|
||||
@ -38,15 +38,7 @@ BEGIN_TEMPLATE
|
||||
$type,intent(inout) :: x(isize)
|
||||
integer,intent(inout) :: iorder(isize)
|
||||
integer, external :: omp_get_num_threads
|
||||
if (omp_get_num_threads() == 1) then
|
||||
!$OMP PARALLEL DEFAULT(SHARED)
|
||||
!$OMP SINGLE
|
||||
call rec_$X_quicksort(x,iorder,isize,1,isize,nproc)
|
||||
!$OMP END SINGLE
|
||||
!$OMP END PARALLEL
|
||||
else
|
||||
call rec_$X_quicksort(x,iorder,isize,1,isize,nproc)
|
||||
endif
|
||||
call rec_$X_quicksort(x,iorder,isize,1,isize,nproc)
|
||||
end
|
||||
|
||||
recursive subroutine rec_$X_quicksort(x, iorder, isize, first, last, level)
|
||||
@ -89,16 +81,11 @@ BEGIN_TEMPLATE
|
||||
endif
|
||||
else
|
||||
if (first < i-1) then
|
||||
!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(isize,first,i,level)
|
||||
call rec_$X_quicksort(x, iorder, isize, first, i-1,level/2)
|
||||
!$OMP END TASK
|
||||
endif
|
||||
if (j+1 < last) then
|
||||
!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(isize,last,j,level)
|
||||
call rec_$X_quicksort(x, iorder, isize, j+1, last,level/2)
|
||||
!$OMP END TASK
|
||||
endif
|
||||
!$OMP TASKWAIT
|
||||
endif
|
||||
end
|
||||
|
||||
@ -262,7 +249,60 @@ SUBST [ X, type ]
|
||||
i2 ; integer*2 ;;
|
||||
END_TEMPLATE
|
||||
|
||||
|
||||
!---------------------- INTEL
|
||||
IRP_IF INTEL
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
subroutine $Xsort(x,iorder,isize)
|
||||
use intel
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Sort array x(isize).
|
||||
! iorder in input should be (1,2,3,...,isize), and in output
|
||||
! contains the new order of the elements.
|
||||
END_DOC
|
||||
integer,intent(in) :: isize
|
||||
$type,intent(inout) :: x(isize)
|
||||
integer,intent(inout) :: iorder(isize)
|
||||
integer :: n
|
||||
character, allocatable :: tmp(:)
|
||||
if (isize < 2) return
|
||||
call ippsSortRadixIndexGetBufferSize(isize, $ippsz, n)
|
||||
allocate(tmp(n))
|
||||
call ippsSortRadixIndexAscend_$ityp(x, $n, iorder, isize, tmp)
|
||||
deallocate(tmp)
|
||||
iorder(1:isize) = iorder(1:isize)+1
|
||||
call $Xset_order(x,iorder,isize)
|
||||
end
|
||||
|
||||
subroutine $Xsort_noidx(x,isize)
|
||||
use intel
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Sort array x(isize).
|
||||
! iorder in input should be (1,2,3,...,isize), and in output
|
||||
! contains the new order of the elements.
|
||||
END_DOC
|
||||
integer,intent(in) :: isize
|
||||
$type,intent(inout) :: x(isize)
|
||||
integer :: n
|
||||
character, allocatable :: tmp(:)
|
||||
if (isize < 2) return
|
||||
call ippsSortRadixIndexGetBufferSize(isize, $ippsz, n)
|
||||
allocate(tmp(n))
|
||||
call ippsSortRadixAscend_$ityp_I(x, isize, tmp)
|
||||
deallocate(tmp)
|
||||
end
|
||||
|
||||
SUBST [ X, type, ityp, n, ippsz ]
|
||||
; real ; 32f ; 4 ; 13 ;;
|
||||
i ; integer ; 32s ; 4 ; 11 ;;
|
||||
i2 ; integer*2 ; 16s ; 2 ; 7 ;;
|
||||
END_TEMPLATE
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
subroutine $Xsort(x,iorder,isize)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -289,12 +329,12 @@ BEGIN_TEMPLATE
|
||||
endif
|
||||
end subroutine $Xsort
|
||||
|
||||
SUBST [ X, type, Y ]
|
||||
; real ; i ;;
|
||||
d ; double precision ; i8 ;;
|
||||
SUBST [ X, type ]
|
||||
d ; double precision ;;
|
||||
END_TEMPLATE
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
subroutine $Xsort(x,iorder,isize)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -306,8 +346,112 @@ BEGIN_TEMPLATE
|
||||
$type,intent(inout) :: x(isize)
|
||||
integer,intent(inout) :: iorder(isize)
|
||||
integer :: n
|
||||
! call $Xradix_sort(x,iorder,isize,-1)
|
||||
call quick_$Xsort(x,iorder,isize)
|
||||
if (isize < 2) then
|
||||
return
|
||||
endif
|
||||
call sorted_$Xnumber(x,isize,n)
|
||||
if (isize == n) then
|
||||
return
|
||||
endif
|
||||
if ( isize < 32) then
|
||||
call insertion_$Xsort(x,iorder,isize)
|
||||
else
|
||||
call $Xradix_sort(x,iorder,isize,-1)
|
||||
endif
|
||||
end subroutine $Xsort
|
||||
|
||||
SUBST [ X, type ]
|
||||
i8 ; integer*8 ;;
|
||||
END_TEMPLATE
|
||||
|
||||
!---------------------- END INTEL
|
||||
IRP_ELSE
|
||||
!---------------------- NON-INTEL
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
subroutine $Xsort_noidx(x,isize)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Sort array x(isize).
|
||||
END_DOC
|
||||
integer,intent(in) :: isize
|
||||
$type,intent(inout) :: x(isize)
|
||||
integer, allocatable :: iorder(:)
|
||||
integer :: i
|
||||
allocate(iorder(isize))
|
||||
do i=1,isize
|
||||
iorder(i)=i
|
||||
enddo
|
||||
call $Xsort(x,iorder,isize)
|
||||
deallocate(iorder)
|
||||
end subroutine $Xsort_noidx
|
||||
|
||||
SUBST [ X, type ]
|
||||
; real ;;
|
||||
d ; double precision ;;
|
||||
i ; integer ;;
|
||||
i8 ; integer*8 ;;
|
||||
i2 ; integer*2 ;;
|
||||
END_TEMPLATE
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
subroutine $Xsort(x,iorder,isize)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Sort array x(isize).
|
||||
! iorder in input should be (1,2,3,...,isize), and in output
|
||||
! contains the new order of the elements.
|
||||
END_DOC
|
||||
integer,intent(in) :: isize
|
||||
$type,intent(inout) :: x(isize)
|
||||
integer,intent(inout) :: iorder(isize)
|
||||
integer :: n
|
||||
if (isize < 2) then
|
||||
return
|
||||
endif
|
||||
! call sorted_$Xnumber(x,isize,n)
|
||||
! if (isize == n) then
|
||||
! return
|
||||
! endif
|
||||
if ( isize < 32) then
|
||||
call insertion_$Xsort(x,iorder,isize)
|
||||
else
|
||||
! call heap_$Xsort(x,iorder,isize)
|
||||
call quick_$Xsort(x,iorder,isize)
|
||||
endif
|
||||
end subroutine $Xsort
|
||||
|
||||
SUBST [ X, type ]
|
||||
; real ;;
|
||||
d ; double precision ;;
|
||||
END_TEMPLATE
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
subroutine $Xsort(x,iorder,isize)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Sort array x(isize).
|
||||
! iorder in input should be (1,2,3,...,isize), and in output
|
||||
! contains the new order of the elements.
|
||||
END_DOC
|
||||
integer,intent(in) :: isize
|
||||
$type,intent(inout) :: x(isize)
|
||||
integer,intent(inout) :: iorder(isize)
|
||||
integer :: n
|
||||
if (isize < 2) then
|
||||
return
|
||||
endif
|
||||
call sorted_$Xnumber(x,isize,n)
|
||||
if (isize == n) then
|
||||
return
|
||||
endif
|
||||
if ( isize < 32) then
|
||||
call insertion_$Xsort(x,iorder,isize)
|
||||
else
|
||||
call $Xradix_sort(x,iorder,isize,-1)
|
||||
endif
|
||||
end subroutine $Xsort
|
||||
|
||||
SUBST [ X, type ]
|
||||
@ -316,6 +460,11 @@ SUBST [ X, type ]
|
||||
i2 ; integer*2 ;;
|
||||
END_TEMPLATE
|
||||
|
||||
IRP_ENDIF
|
||||
!---------------------- END NON-INTEL
|
||||
|
||||
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
subroutine $Xset_order(x,iorder,isize)
|
||||
implicit none
|
||||
@ -413,10 +562,12 @@ SUBST [ X, type ]
|
||||
i2; integer*2 ;;
|
||||
END_TEMPLATE
|
||||
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
recursive subroutine $Xradix_sort$big(x,iorder,isize,iradix)
|
||||
recursive subroutine $Xradix_sort$big(x,iorder,isize,iradix)
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! Sort integer array x(isize) using the radix sort algorithm.
|
||||
! iorder in input should be (1,2,3,...,isize), and in output
|
||||
@ -552,24 +703,14 @@ BEGIN_TEMPLATE
|
||||
endif
|
||||
|
||||
|
||||
! !$OMP PARALLEL DEFAULT(SHARED) if (isize > 1000000)
|
||||
! !$OMP SINGLE
|
||||
if (i3>1_$int_type) then
|
||||
! !$OMP TASK FIRSTPRIVATE(iradix_new,i3) SHARED(x,iorder) if(i3 > 1000000)
|
||||
call $Xradix_sort$big(x,iorder,i3,iradix_new-1)
|
||||
! !$OMP END TASK
|
||||
endif
|
||||
|
||||
if (isize-i3>1_$int_type) then
|
||||
! !$OMP TASK FIRSTPRIVATE(iradix_new,i3) SHARED(x,iorder) if(isize-i3 > 1000000)
|
||||
call $Xradix_sort$big(x(i3+1_$int_type),iorder(i3+1_$int_type),isize-i3,iradix_new-1)
|
||||
! !$OMP END TASK
|
||||
endif
|
||||
|
||||
! !$OMP TASKWAIT
|
||||
! !$OMP END SINGLE
|
||||
! !$OMP END PARALLEL
|
||||
|
||||
return
|
||||
endif
|
||||
|
||||
@ -624,16 +765,11 @@ BEGIN_TEMPLATE
|
||||
|
||||
|
||||
if (i1>1_$int_type) then
|
||||
!$OMP TASK FIRSTPRIVATE(i0,iradix,i1) SHARED(x,iorder) if(i1 >1000000)
|
||||
call $Xradix_sort$big(x(i0+1_$int_type),iorder(i0+1_$int_type),i1,iradix-1)
|
||||
!$OMP END TASK
|
||||
endif
|
||||
if (i0>1) then
|
||||
!$OMP TASK FIRSTPRIVATE(i0,iradix) SHARED(x,iorder) if(i0 >1000000)
|
||||
call $Xradix_sort$big(x,iorder,i0,iradix-1)
|
||||
!$OMP END TASK
|
||||
endif
|
||||
!$OMP TASKWAIT
|
||||
|
||||
end
|
||||
|
||||
@ -646,3 +782,4 @@ SUBST [ X, type, integer_size, is_big, big, int_type ]
|
||||
END_TEMPLATE
|
||||
|
||||
|
||||
|
||||
|
||||
@ -127,7 +127,9 @@ function zmq_port(ishift)
|
||||
END_DOC
|
||||
integer, intent(in) :: ishift
|
||||
character*(8) :: zmq_port
|
||||
!$OMP CRITICAL(write)
|
||||
write(zmq_port,'(I8)') zmq_port_start+ishift
|
||||
!$OMP END CRITICAL(write)
|
||||
zmq_port = adjustl(trim(zmq_port))
|
||||
end
|
||||
|
||||
@ -518,7 +520,9 @@ subroutine new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
zmq_socket_pull = new_zmq_pull_socket ()
|
||||
!$OMP CRITICAL(write)
|
||||
write(name,'(A,I8.8)') trim(name_in)//'.', icount
|
||||
!$OMP END CRITICAL(write)
|
||||
sze = len(trim(name))
|
||||
zmq_state = trim(name)
|
||||
call lowercase(name,sze)
|
||||
@ -582,7 +586,9 @@ subroutine end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
|
||||
integer, save :: icount=0
|
||||
|
||||
icount = icount+1
|
||||
!$OMP CRITICAL(write)
|
||||
write(name,'(A,I8.8)') trim(name_in)//'.', icount
|
||||
!$OMP END CRITICAL(write)
|
||||
sze = len(trim(name))
|
||||
call lowercase(name,sze)
|
||||
if (name /= zmq_state) then
|
||||
@ -704,7 +710,9 @@ integer function disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_i
|
||||
|
||||
disconnect_from_taskserver_state = -1
|
||||
|
||||
!$OMP CRITICAL(write)
|
||||
write(message,*) 'disconnect '//trim(state), worker_id
|
||||
!$OMP END CRITICAL(write)
|
||||
|
||||
sze = min(510,len(trim(message)))
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
|
||||
@ -781,7 +789,9 @@ integer function zmq_abort(zmq_to_qp_run_socket)
|
||||
character*(512) :: message
|
||||
zmq_abort = 0
|
||||
|
||||
!$OMP CRITICAL(write)
|
||||
write(message,*) 'abort '
|
||||
!$OMP END CRITICAL(write)
|
||||
|
||||
|
||||
sze = len(trim(message))
|
||||
@ -823,7 +833,9 @@ integer function task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_i
|
||||
|
||||
task_done_to_taskserver = 0
|
||||
|
||||
!$OMP CRITICAL(write)
|
||||
write(message,*) 'task_done '//trim(zmq_state), worker_id, task_id
|
||||
!$OMP END CRITICAL(write)
|
||||
|
||||
sze = len(trim(message))
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
|
||||
@ -856,9 +868,11 @@ integer function tasks_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_
|
||||
|
||||
tasks_done_to_taskserver = 0
|
||||
|
||||
!$OMP CRITICAL(write)
|
||||
allocate(character(LEN=64+n_tasks*12) :: message)
|
||||
write(fmt,*) '(A,X,A,I10,X,', n_tasks, '(I11,1X))'
|
||||
write(message,*) 'task_done '//trim(zmq_state), worker_id, (task_id(k), k=1,n_tasks)
|
||||
!$OMP END CRITICAL(write)
|
||||
|
||||
sze = len(trim(message))
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
|
||||
@ -900,7 +914,9 @@ integer function get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id
|
||||
|
||||
get_task_from_taskserver = 0
|
||||
|
||||
!$OMP CRITICAL(write)
|
||||
write(message,*) 'get_task '//trim(zmq_state), worker_id
|
||||
!$OMP END CRITICAL(write)
|
||||
|
||||
sze = len(trim(message))
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0)
|
||||
@ -961,7 +977,9 @@ integer function get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id,task_i
|
||||
|
||||
get_tasks_from_taskserver = 0
|
||||
|
||||
!$OMP CRITICAL(write)
|
||||
write(message,'(A,A,X,I10,I10)') 'get_tasks ', trim(zmq_state), worker_id, n_tasks
|
||||
!$OMP END CRITICAL(write)
|
||||
|
||||
sze = len(trim(message))
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0)
|
||||
@ -1061,7 +1079,9 @@ integer function zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,mo
|
||||
|
||||
zmq_delete_task = 0
|
||||
|
||||
!$OMP CRITICAL(write)
|
||||
write(message,*) 'del_task ', zmq_state, task_id
|
||||
!$OMP END CRITICAL(write)
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
|
||||
if (rc /= len(trim(message))) then
|
||||
zmq_delete_task = -1
|
||||
@ -1101,7 +1121,9 @@ integer function zmq_delete_task_async_send(zmq_to_qp_run_socket,task_id,sending
|
||||
endif
|
||||
zmq_delete_task_async_send = 0
|
||||
|
||||
!$OMP CRITICAL(write)
|
||||
write(message,*) 'del_task ', zmq_state, task_id
|
||||
!$OMP END CRITICAL(write)
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
|
||||
if (rc /= len(trim(message))) then
|
||||
zmq_delete_task_async_send = -1
|
||||
@ -1159,8 +1181,10 @@ integer function zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n
|
||||
|
||||
allocate(character(LEN=64+n_tasks*12) :: message)
|
||||
|
||||
!$OMP CRITICAL(write)
|
||||
write(fmt,*) '(A,1X,A,1X,', n_tasks, '(I11,1X))'
|
||||
write(message,*) 'del_task '//trim(zmq_state), (task_id(k), k=1,n_tasks)
|
||||
!$OMP END CRITICAL(write)
|
||||
|
||||
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
|
||||
@ -1206,8 +1230,10 @@ integer function zmq_delete_tasks_async_send(zmq_to_qp_run_socket,task_id,n_task
|
||||
|
||||
allocate(character(LEN=64+n_tasks*12) :: message)
|
||||
|
||||
!$OMP CRITICAL(write)
|
||||
write(fmt,*) '(A,1X,A,1X,', n_tasks, '(I11,1X))'
|
||||
write(message,*) 'del_task '//trim(zmq_state), (task_id(k), k=1,n_tasks)
|
||||
!$OMP END CRITICAL(write)
|
||||
|
||||
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user