/usr/include/chemps2/MPIchemps2.h is in libchemps2-dev 1.8.5-1.
This file is owned by root:root, with mode 0o644.
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CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
Copyright (C) 2013-2018 Sebastian Wouters
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License along
with this program; if not, write to the Free Software Foundation, Inc.,
51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*/
#ifndef MPICHEMPS2_CHEMPS2_H
#define MPICHEMPS2_CHEMPS2_H
//#define CHEMPS2_MPI_COMPILATION
#ifdef CHEMPS2_MPI_COMPILATION
#include <mpi.h>
#include <assert.h>
#include "Tensor.h"
#define MPI_CHEMPS2_MASTER 0
//Assign diagrams which are not specifically owned round-robin
#define MPI_CHEMPS2_4D1AB 1
#define MPI_CHEMPS2_4D2AB 2
#define MPI_CHEMPS2_4I1AB 3
#define MPI_CHEMPS2_4I2AB 4
#define MPI_CHEMPS2_4F1AB 5
#define MPI_CHEMPS2_4F2AB 6
#define MPI_CHEMPS2_4G1AB 7
#define MPI_CHEMPS2_4G2AB 8
#define MPI_CHEMPS2_4D3ABCD 9
#define MPI_CHEMPS2_4D4ABCD 10
#define MPI_CHEMPS2_4I3ABCD 11
#define MPI_CHEMPS2_4I4ABCD 12
#define MPI_CHEMPS2_4F3ABCD 13
#define MPI_CHEMPS2_4F4ABCD 14
#define MPI_CHEMPS2_4G3ABCD 15
#define MPI_CHEMPS2_4G4ABCD 16
#define MPI_CHEMPS2_4E1 17
#define MPI_CHEMPS2_4E2 18
#define MPI_CHEMPS2_4H1 19
#define MPI_CHEMPS2_4H2 20
#define MPI_CHEMPS2_4E3A 21
#define MPI_CHEMPS2_4E3B 22
#define MPI_CHEMPS2_4E4A 23
#define MPI_CHEMPS2_4E4B 24
#define MPI_CHEMPS2_4H3A 25
#define MPI_CHEMPS2_4H3B 26
#define MPI_CHEMPS2_4H4A 27
#define MPI_CHEMPS2_4H4B 28
#define MPI_CHEMPS2_5A1 29
#define MPI_CHEMPS2_5A2 30
#define MPI_CHEMPS2_5A3 31
#define MPI_CHEMPS2_5A4 32
#define MPI_CHEMPS2_5B1 33
#define MPI_CHEMPS2_5B2 34
#define MPI_CHEMPS2_5B3 35
#define MPI_CHEMPS2_5B4 36
#define MPI_CHEMPS2_5C1 37
#define MPI_CHEMPS2_5C2 38
#define MPI_CHEMPS2_5C3 39
#define MPI_CHEMPS2_5C4 40
#define MPI_CHEMPS2_5D1 41
#define MPI_CHEMPS2_5D2 42
#define MPI_CHEMPS2_5D3 43
#define MPI_CHEMPS2_5D4 44
#define MPI_CHEMPS2_5E1 45
#define MPI_CHEMPS2_5E2 46
#define MPI_CHEMPS2_5E3 47
#define MPI_CHEMPS2_5E4 48
#define MPI_CHEMPS2_5F1 49
#define MPI_CHEMPS2_5F2 50
#define MPI_CHEMPS2_5F3 51
#define MPI_CHEMPS2_5F4 52
#define MPI_CHEMPS2_OFFSET 53
#endif
namespace CheMPS2{
/** MPIchemps2 class
\author Sebastian Wouters <sebastianwouters@gmail.com>
\date May 27, 2015
The MPIchemps2 class contains the bookkeeping for MPI */
class MPIchemps2{
public:
//! Constructor
MPIchemps2(){}
//! Destructor
virtual ~MPIchemps2(){}
//! Get the number of MPI processes
/** \return The number of MPI processes */
static int mpi_size(){
#ifdef CHEMPS2_MPI_COMPILATION
int size;
MPI_Comm_size( MPI_COMM_WORLD, &size );
return size;
#else
return 1;
#endif
}
//! Get the rank of this MPI process
/** \return The rank of this MPI process */
static int mpi_rank(){
#ifdef CHEMPS2_MPI_COMPILATION
int rank;
MPI_Comm_rank( MPI_COMM_WORLD, &rank );
return rank;
#else
return 0;
#endif
}
#ifdef CHEMPS2_MPI_COMPILATION
//! Initialize MPI
static void mpi_init(){
int zero = 0;
MPI_Init( &zero, NULL );
}
#endif
#ifdef CHEMPS2_MPI_COMPILATION
//! Finalize MPI
static void mpi_finalize(){
MPI_Finalize();
}
#endif
#ifdef CHEMPS2_MPI_COMPILATION
//! Get the owner of the X-tensors
static int owner_x(){ return MPI_CHEMPS2_MASTER; }
#endif
#ifdef CHEMPS2_MPI_COMPILATION
//! Get the owner of a certain {A,B,Sigma0,Sigma1}-tensor
/** \param index1 The first DMRG lattice index of the tensor
\param index2 The second DMRG lattice index of the tensor
\return The owner rank */
static int owner_absigma(const int index1, const int index2){ // 1 <= proc < 1 + L*(L+1)/2
assert( index1 <= index2 );
return ( 1 + index1 + (index2*(index2+1))/2 ) % mpi_size();
}
#endif
#ifdef CHEMPS2_MPI_COMPILATION
//! Get the owner of a certain {C,D,F0,F1}-tensor
/** \param L The number of active space orbitals
\param index1 The first DMRG lattice index of the tensor
\param index2 The second DMRG lattice index of the tensor
\return The owner rank */
static int owner_cdf(const int L, const int index1, const int index2){ // 1 + L*(L+1)/2 <= proc < 1 + L*(L+1)
assert( index1 <= index2 );
return ( 1 + (L*(L+1))/2 + index1 + (index2*(index2+1))/2 ) % mpi_size();
}
#endif
#ifdef CHEMPS2_MPI_COMPILATION
//! Get the owner of a certain Q-tensor
/** \param L The number of active space orbitals
\param index The DMRG lattice index of the tensor
\return The owner rank */
static int owner_q(const int L, const int index){ // 1 + L*(L+1) <= proc < 1 + L*(L+2)
return ( 1 + L*(L+1) + index ) % mpi_size();
}
#endif
#ifdef CHEMPS2_MPI_COMPILATION
//! Get the owner of a certain 3-index tensor for the 3-RDM
/** \param L The number of active space orbitals
\param index1 The first DMRG lattice index of the tensor
\param index2 The second DMRG lattice index of the tensor
\param index3 The third DMRG lattice index of the tensor
\return The owner rank */
static int owner_3rdm_diagram(const int L, const int index1, const int index2, const int index3){ // 1 + L*(L+1) <= proc < 1 + L*(L+1) + L*(L+1)*(L+2)/6
assert( index1 <= index2 );
assert( index2 <= index3 );
return ( 1 + L*(L+1) + index1 + (index2*(index2+1))/2 + (index3*(index3+1)*(index3+2))/6 ) % mpi_size();
}
#endif
#ifdef CHEMPS2_MPI_COMPILATION
//! Get the owner of the 1c, 1d, 2d, 3e, and 3h diagrams of the effective Hamiltonian
/** \return The owner rank */
static int owner_1cd2d3eh(){ return MPI_CHEMPS2_MASTER; }
#endif
#ifdef CHEMPS2_MPI_COMPILATION
//! Get the owner of a specific diagram (or group of diagrams) of the effective Hamiltonian
/** \param L The number of active space orbitals
\param macro The macro number of the specific diagram (or group of diagrams) as defined in the file MPIchemps2.h
\return The owner rank */
static int owner_specific_diagram(const int L, const int macro){
return (macro + L*(L+2)) % mpi_size();
}
#endif
#ifdef CHEMPS2_MPI_COMPILATION
//! Get the owner of a specific excitation
/** \param L The number of active space orbitals
\param excitation The number of the specific excitation
\return The owner rank */
static int owner_specific_excitation(const int L, const int excitation){
return (MPI_CHEMPS2_OFFSET + L*(L+2) + excitation) % mpi_size();
}
#endif
#ifdef CHEMPS2_MPI_COMPILATION
//! Broadcast a tensor
/** \param object The tensor to be broadcasted
\param ROOT The MPI process which should broadcast */
static void broadcast_tensor(Tensor * object, int ROOT){
int arraysize = object->gKappa2index(object->gNKappa());
MPI_Bcast(object->gStorage(), arraysize, MPI_DOUBLE, ROOT, MPI_COMM_WORLD);
}
#endif
#ifdef CHEMPS2_MPI_COMPILATION
//! Broadcast an array of doubles
/** \param array The array to be broadcasted
\param length The length of the array
\param ROOT The MPI process which should broadcast */
static void broadcast_array_double(double * array, int length, int ROOT){
MPI_Bcast(array, length, MPI_DOUBLE, ROOT, MPI_COMM_WORLD);
}
#endif
#ifdef CHEMPS2_MPI_COMPILATION
//! Broadcast an array of integers
/** \param array The array to be broadcasted
\param length The length of the array
\param ROOT The MPI process which should broadcast */
static void broadcast_array_int(int * array, int length, int ROOT){
MPI_Bcast(array, length, MPI_INT, ROOT, MPI_COMM_WORLD);
}
#endif
#ifdef CHEMPS2_MPI_COMPILATION
//! Check whether all processes agree on a boolean
/** \param mybool The process's boolean
\return Whether the booleans of all processes are equal */
static bool all_booleans_equal(const bool mybool){
int my_value = ( mybool ) ? 1 : 0 ;
int tot_value;
MPI_Allreduce(&my_value, &tot_value, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD);
return ( my_value * MPIchemps2::mpi_size() == tot_value ); // Only true if mybool is the same for all processes
}
#endif
#ifdef CHEMPS2_MPI_COMPILATION
//! Send a tensor from one process to another
/** \param object The tensor to be sent
\param SENDER The MPI process which should send the tensor
\param RECEIVER The MPI process which should receive the tensor
\param tag A tag which should be the same for the sender and receiver to make sure that the communication is desired */
static void sendreceive_tensor(Tensor * object, int SENDER, int RECEIVER, int tag){
if ( SENDER != RECEIVER ){
const int MPIRANK = mpi_rank();
if ( SENDER == MPIRANK ){
int arraysize = object->gKappa2index(object->gNKappa());
MPI_Send(object->gStorage(), arraysize, MPI_DOUBLE, RECEIVER, tag, MPI_COMM_WORLD);
}
if ( RECEIVER == MPIRANK ){
int arraysize = object->gKappa2index(object->gNKappa());
MPI_Recv(object->gStorage(), arraysize, MPI_DOUBLE, SENDER, tag, MPI_COMM_WORLD, MPI_STATUS_IGNORE);
}
}
}
#endif
#ifdef CHEMPS2_MPI_COMPILATION
//! Add arrays of all processes and give result to ROOT
/** \param vec_in The array which should be added
\param vec_out The array where the result should be stored
\param size The size of the array
\param ROOT The MPI process which should have the result vector */
static void reduce_array_double(double * vec_in, double * vec_out, int size, int ROOT){
MPI_Reduce(vec_in, vec_out, size, MPI_DOUBLE, MPI_SUM, ROOT, MPI_COMM_WORLD);
}
#endif
#ifdef CHEMPS2_MPI_COMPILATION
//! Add arrays of all processes and give everyone the result
/** \param vec_in The array which should be added
\param vec_out The array where the result should be stored
\param size The size of the array */
static void allreduce_array_double(double * vec_in, double * vec_out, int size){
MPI_Allreduce(vec_in, vec_out, size, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
}
#endif
};
}
#endif
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