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input.C
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/*
Developed by Sandeep Sharma, Roberto Olivares-Amaya and Garnet K.-L. Chan, 2012
Copyright (c) 2012, Garnet K.-L. Chan
This program is integrated in Molpro with the permission of
Sandeep Sharma, Roberto Olivares-Amaya and Garnet K.-L. Chan
*/
#include <iostream>
#include <fstream>
#include <communicate.h>
#include "Symmetry.h"
#include "global.h"
#include "MatrixBLAS.h"
#include "Stackspinblock.h"
#include "StateInfo.h"
#include "couplingCoeffs.h"
#include "genetic/GAOptimize.h"
#include "genetic/ReadIntegral.h"
#include <boost/tokenizer.hpp>
#include <string.h>
#include <ctype.h>
#include <boost/algorithm/string.hpp>
#ifndef SERIAL
#include <boost/mpi.hpp>
#include "mpi.h"
#endif
#include <boost/filesystem.hpp>
#include "fiedler.h"
#include "pario.h"
#include "IntegralMatrix.h"
#include "newmatutils.h"
using namespace std;
namespace SpinAdapted {
string sym;
bool NonabelianSym;
}
void CheckFileExistence(string filename, string filetype);
void CheckFileInexistence(string filename, string filetype);
void SpinAdapted::Input::ReadMeaningfulLine(ifstream& input, string& msg, int msgsize)
{
bool readmore = true;
while (readmore && !input.eof()) {
char msgctr[msgsize];
input.getline(msgctr, msgsize+1);
msg=string(msgctr);
if(msg.size() == msgsize) {
pout << "in the process of reading line beginning with "<<endl<<msg<<endl;
pout<< "this line is too long"<<endl;
abort();
}
int pos = msg.find("!");
msg = msg.substr(0, pos);
trim(msg);
if (msg.size() != 0)
readmore = false;
}
}
void SpinAdapted::Input::initialize_defaults()
{
#ifndef SERIAL
mpi::communicator world;
m_thrds_per_node = vector<int>(world.size(),1);
m_calc_procs = vector<int>(world.size(), 0);
for (int i=0; i<world.size(); i++)
m_calc_procs[i] = i;
#else
m_thrds_per_node = vector<int>(1,1);
m_calc_procs = vector<int>(1, 0);
#endif
m_quanta_thrds = 1;
m_mkl_thrds = 1;
m_ham_type = QUANTUM_CHEMISTRY;
m_algorithm_type = TWODOT_TO_ONEDOT;
m_sweep_type = FULL;
m_noise_type = RANDOM;
m_calc_type = DMRG;
m_solve_type = DAVIDSON;
m_stateSpecific = false;
m_implicitTranspose = true; //dont make DD just use CC^T to evaluate it
m_occupied_orbitals = -1;
m_num_Integrals = 1;
v_2.resize(1, TwoElectronArray(TwoElectronArray::restrictedNonPermSymm));
v_1.resize(1);
v_cc.resize(1);
v_cccc.resize(1);
v_cccd.resize(1);
coreEnergy.resize(1);
m_baseState.resize(1,0);
m_projectorState.resize(0);
m_targetState = -1;
m_guessState = 1;
m_permSymm = 2;
m_lowMemoryAlgorithm = true;
m_performResponseSolution = true;
m_memory = 2e9/sizeof(double); //about 2GB of memory by default
m_useSharedMemory = true;
m_IntegralMemoryStart = NULL;
m_openorbs.resize(0);
m_closedorbs.resize(0);
m_spinAdapted = true;
m_Bogoliubov = false;
m_sys_add = 1;
m_env_add = 1;
m_twodot_to_onedot_iter = 0;
m_integral_disk_storage_thresh = 1000;
m_max_lanczos_dimension = 5000;
m_norbs = 0;
m_partialSweep = 0;
m_alpha = 0;
m_beta = 0;
m_hf_occ_user = "";
m_outputlevel = 0;
m_nquanta = 2;
m_total_symmetry_number = IrrepSpace( 0 );
m_total_spin = 0;
m_guess_permutations = 10;
m_direct = true;
m_nroots = 1;
m_weights.resize(m_nroots);
m_weights[0] = 1.;
m_deflation_min_size = 2;
m_deflation_max_size = 20;
m_add_noninteracting_orbs = true;
m_no_transform = false;
m_do_fci = false;
m_do_npdm_ops = false;
m_do_npdm_in_core = false;
m_new_npdm_code = false;
m_do_pdm = false;
m_store_spinpdm = false;
m_spatpdm_disk_dump = false;
m_store_nonredundant_pdm =false;
m_pdm_unsorted = false;
m_npdm_intermediate= true;
m_npdm_multinode= true;
m_nevpt_state_num = 0;
m_maxiter = 10;
m_oneindex_screen_tol = NUMERICAL_ZERO;
m_twoindex_screen_tol = NUMERICAL_ZERO;
m_load_prefix = ".";
m_save_prefix = ".";
m_maxj = 15;
m_ninej.init(m_maxj);
m_set_Sz = false;
n_twodot_noise = 0;
m_twodot_noise = 1.0e-4;
m_twodot_gamma = 3.0e-1;
m_sweep_tol = 1.0e-5;
m_restart = false;
m_fullrestart = false;
m_restart_warm = false;
m_backward = false;
m_reset_iterations = false;
m_do_diis = false;
m_diis_error = 1e-2;
m_start_diis_iter = 8;
m_diis_keep_states = 6;
m_diis_error_tol = 1e-8;
m_num_spatial_orbs = 0;
m_schedule_type_default = false;
m_schedule_type_backward = false;
m_maxM = 0;
m_lastM = 500;
m_startM = 250;
m_bra_M = 0;
m_calc_ri_4pdm=false;
m_store_ripdm_readable=false;
m_nevpt2 = false;
m_conventional_nevpt2 = false;
m_kept_nevpt2_states = -1;
NevPrint.first=false;
NevPrint.second=0;
//reorder options, by default it does fiedler
m_reorderType = FIEDLER;
m_reorderfile = "";
m_gaconffile = "default";
m_orbformat=MOLPROFORM;
m_warmup = LOCAL0;
}
void SpinAdapted::Input::usedkey_error(string& key, string& line) {
pout << "keyword "<<key<<" already used once"<<endl;
pout << "error found at line "<<endl;
pout << line<<endl;
abort();
}
SpinAdapted::Input::Input(const string& config_name) {
//first collect all the data
std::vector<int> usedkey(NUMKEYWORDS, -1);
int n_elec = -1;
int n_spin = -1;
sym = "c1";
NonabelianSym = false;
std::vector<string> orbitalfile;
int rank = 0;
#ifndef SERIAL
boost::mpi::communicator world;
rank = world.rank();
#endif
if(rank == 0)
{
pout << "Reading input file"<<endl;
bool PROVIDED_WEIGHTS = false;
initialize_defaults();
ifstream input(config_name.c_str());
string msg; int msgsize = 5000;
ReadMeaningfulLine(input, msg, msgsize);
while(msg.size() != 0) {
vector<string> tok;
boost::split(tok, msg, is_any_of(", \t"), token_compress_on);
string keyword = *tok.begin();
if (boost::iequals(keyword, "orbs") || boost::iequals(keyword, "orbitals") || boost::iequals(keyword, " orbitals"))
{
if(usedkey[ORBS] == 0)
usedkey_error(keyword, msg);
usedkey[ORBS] = 0;
if (tok.size() < 2) {
pout << "keyword orbs should be followed by atleast a single filename and then an end line"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
m_num_Integrals = tok.size()-1;
orbitalfile.resize(m_num_Integrals);
for (int l=0; l<m_num_Integrals; l++)
orbitalfile[l] = tok[l+1];
}
else if (boost::iequals(keyword, "nopermsymm"))
m_permSymm = 1;
else if (boost::iequals(keyword, "nohermitiansymm"))
m_permSymm = 0;
else if (boost::iequals(keyword, "maxM")) {
if(usedkey[MAXM] == 0)
usedkey_error(keyword, msg);
usedkey[MAXM] = 0;
if (tok.size() != 2) {
pout << "keyword maxM should be followed by a single number and then an end line"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
m_maxM = atoi(tok[1].c_str());
if (m_maxM <= 0) {
pout << "maxM cannot be less than equal to 0"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
}
else if (boost::iequals(keyword, "nonspinadapted")) {
if(usedkey[NONSPINADAPTED] == 0)
usedkey_error(keyword, msg);
usedkey[NONSPINADAPTED] = 0;
if (tok.size() != 1) {
pout << "keyword nonspinadated is a stand alone keyword"<<endl;
pout << msg<<endl;
abort();
}
m_add_noninteracting_orbs = false;
m_spinAdapted = false;
}
else if (boost::iequals(keyword, "bogoliubov")) {
if(usedkey[BOGOLIUBOV] == 0)
usedkey_error(keyword, msg);
usedkey[BOGOLIUBOV] = 0;
if (tok.size() != 1) {
pout << "keyword bogoliubov is a stand alone keyword"<<endl;
pout << msg<<endl;
abort();
}
m_Bogoliubov = true;
m_ham_type = BCS;
}
else if (boost::iequals(keyword, "warmup")) {
if (usedkey[WARMUP] == 0)
usedkey_error(keyword, msg);
usedkey[WARMUP] = 0;
if (tok.size() != 2) {
pout << "must specify warmup type with keyword warmup" << endl;
pout << msg << endl;
abort();
}
if (boost::iequals(tok[1], "wilson")) {
m_warmup = WILSON; // default option select the lowest energy slater determinants
} else if (boost::iequals(tok[1], "local_0site")) {
m_warmup = LOCAL0;
} else if (boost::iequals(tok[1], "local_2site")) {
m_warmup = LOCAL2;
} else if (boost::iequals(tok[1], "local_3site")) {
m_warmup = LOCAL3;
} else if (boost::iequals(tok[1], "local_4site")) {
m_warmup = LOCAL4;
} else {
pout << "warm-up algorithm not defined" << endl;
pout << tok[1] << endl;
abort();
}
}
else if (boost::iequals(keyword, "startM")) {
if(usedkey[STARTM] == 0)
usedkey_error(keyword, msg);
usedkey[STARTM] = 0;
if (tok.size() != 2) {
pout << "keyword startM should be followed by a single number and then an end line"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
m_startM = atoi(tok[1].c_str());
if (m_startM < 50) {
pout << "startM cannot be less than 50"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
}
else if (boost::iequals(keyword, "statespecific")) {
pout<<"--------------------------------------------------------------------"<<endl;
pout << "WARNING: THIS OPTION IMPLIES THAT A PREVIOUS DMRG CALCULATION HAS ALREADY BEEN PERFORMED"<<endl;
pout << "THIS CALCULATION WILL TAKE THE PREVIOUS WAVEFUNCTIONS AND REFINE THEM"<<endl;
pout<<"--------------------------------------------------------------------"<<endl;
m_stateSpecific = true;
}
else if (boost::iequals(keyword, "donttranspose")) {
pout<<"--------------------------------------------------------------------"<<endl;
pout << "DONT USE THIS OPTION BECAUSE IT SLOWS DOWN THE CODE."<<endl;
pout<<"--------------------------------------------------------------------"<<endl;
m_implicitTranspose = false;
}
else if (boost::iequals(keyword, "occ")) {
if (tok.size() != 2) {
pout << "keyword occ should be followed by a single number and then an end line"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
m_occupied_orbitals = atoi(tok[1].c_str());
}
else if (boost::iequals(keyword, "lastM")) {
if(usedkey[LASTM] == 0)
usedkey_error(keyword, msg);
usedkey[LASTM] = 0;
if (tok.size() != 2) {
pout << "keyword lastM should be followed by a single number and then an end line"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
m_lastM = atoi(tok[1].c_str());
}
else if (boost::iequals(keyword, "calcprocs")) {
if (tok.size() < 2) {
pout <<"calcprocs should be followed by a list of processor ids"<<endl;
}
m_calc_procs.resize(tok.size()-1, 0);
for (int i=0; i<tok.size()-1; i++) {
m_calc_procs[i] = atoi(tok[i+1].c_str());
#ifndef SERIAL
if (m_calc_procs[i] >= world.size()) {
#endif
pout << "calcprocessor number is greater than total number of processors"<<endl;
pout << "error found in line "<<endl;
pout << msg<<endl;
exit(0);
#ifndef SERIAL
}
#endif
}
}
else if (boost::iequals(keyword, "reorder")) {
if(usedkey[REORDER] == 0)
usedkey_error(keyword, msg);
usedkey[REORDER] = 0;
if (tok.size() != 2) {
pout << "keyword reorder should be followed by the filename and then an end line"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
m_reorderType = MANUAL;
m_reorderfile = tok[1];
}
else if (boost::iequals(keyword, "gaopt"))
{
if (tok.size() != 2) {
perr << "keyword gaopt should be followed by the filename and then an end line"<<endl;
perr << "error found in the following line "<<endl;
perr << msg<<endl;
abort();
}
m_reorderType = GAOPT;
m_gaconffile = tok[1];
}
else if (boost::iequals(keyword, "fiedler")){
if (tok.size() != 1) {
perr << "keyword fiedler should not be followed by anything"<<endl;
perr << "error found in the following line "<<endl;
perr << msg<<endl;
abort();
}
m_reorderType = FIEDLER;
}
else if (boost::iequals(keyword, "noreorder") || boost::iequals(keyword, "nofiedler")) {
m_reorderType = NOREORDER;
}
else if (boost::iequals(keyword, "schedule"))
{
if(usedkey[SCHEDULE] == 0)
usedkey_error(keyword, msg);
usedkey[SCHEDULE] = 0;
if (tok.size() != 2 && tok.size() != 1) {
pout << "keyword schedule should be followed by the keyword \"default\" and then an end line or just an endline"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
msg.resize(0);
ReadMeaningfulLine(input, msg, msgsize);
vector<string> schd_tok;
boost::split(schd_tok, msg, is_any_of(" \t"), token_compress_on);
if (tok.size() != 1) {
if (boost::iequals(tok[1], "default")) {
m_schedule_type_default = true;
continue;
}
}
m_sweep_iter_schedule.resize(0);
m_sweep_state_schedule.resize(0);
m_sweep_qstate_schedule.resize(0);
m_sweep_tol_schedule.resize(0);
m_sweep_noise_schedule.resize(0);
m_sweep_additional_noise_schedule.resize(0);
int i = 0;
while(!boost::iequals(schd_tok[0], "END"))
{
if (schd_tok.size() != 4) {
pout << "Each line of the schedule contain four entries sweep_iteration #retained states Davidson tolerance noise"<<endl;
pout << "error found at the following line "<<endl;
pout<< msg<<endl;
abort();
}
m_sweep_iter_schedule.push_back( atoi(schd_tok[0].c_str()));
m_sweep_state_schedule.push_back( atoi(schd_tok[1].c_str()));
m_sweep_tol_schedule.push_back( atof(schd_tok[2].c_str()));
m_sweep_noise_schedule.push_back( atof(schd_tok[3].c_str()));
if (m_sweep_state_schedule[i] <= 0) {
pout << "Number of retained states cannot be less than 0"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
}
if (i>0 && m_sweep_iter_schedule[i] <= m_sweep_iter_schedule[i-1]) {
pout << "Sweep iteration at a given line should be higher than the previous sweep iteration"<<endl;
pout << "this sweep iteration "<<m_sweep_iter_schedule[i] <<endl;
pout << "previous sweep iteration "<<m_sweep_iter_schedule[i-1]<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
i++;
ReadMeaningfulLine(input, msg, msgsize);
boost::split(schd_tok, msg, is_any_of(" \t"), token_compress_on);
}
}
else if (boost::iequals(keyword, "sym") || boost::iequals(keyword, "symmetry")|| boost::iequals(keyword, "point_group")|| boost::iequals(keyword, "pg"))
{
if(usedkey[SYM] == 0)
usedkey_error(keyword, msg);
usedkey[SYM] = 0;
m_spatial_to_spin.clear();
m_spin_to_spatial.clear();
m_num_spatial_orbs = 0;
//string sym;
if (tok.size() != 2) {
pout << "keyword sym should be followed by a single string and then an end line"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
sym = tok[1];
boost::algorithm::to_lower(sym); //store as lower case string
Symmetry::InitialiseTable(sym);
}
else if (boost::iequals(keyword, "dontusesharedmemory"))
m_useSharedMemory = false;
else if (boost::iequals(keyword, "davidson"))
m_solve_type = DAVIDSON;
else if (boost::iequals(keyword, "notlowMemoryAlgorithm"))
m_lowMemoryAlgorithm = false;
else if (boost::iequals(keyword, "lanczos"))
m_solve_type = LANCZOS;
else if (boost::iequals(keyword, "mkl_thrds") || boost::iequals(keyword, "threads_mkl"))
m_mkl_thrds = atoi(tok[1].c_str());
else if (boost::iequals(keyword, "quanta_thrds") || boost::iequals(keyword, "threads_quanta"))
m_quanta_thrds = atoi(tok[1].c_str());
else if (boost::iequals(keyword, "partialsweep")) {
if (tok.size() != 2) {
pout << "keyword partialSweep should be followed by a single integer!"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
m_partialSweep = atoi(tok[1].c_str());
m_sweep_type = PARTIAL;
}
else if (boost::iequals(keyword, "num_thrds")) {
if (tok.size() != 2) {
pout << "keyword num_thrds should be followed by a single integer!"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
m_thrds_per_node.clear();
m_thrds_per_node.resize(m_calc_procs.size(), atoi(tok[1].c_str()));
}
else if (boost::iequals(keyword, "memory") || boost::iequals(keyword, "mem")) {
if (tok.size() != 3) {
pout << "keyword should be followed by a number (memory size) and either k, m or g"<<endl;
pout << "error found in the following line"<<endl;
pout << msg<<endl;
abort();
}
m_memory = atoi(tok[1].c_str());
if (boost::iequals(tok[2], "k"))
m_memory *= 1e3/sizeof(double);
else if (boost::iequals(tok[2], "m"))
m_memory *= 1e6/sizeof(double);
else if (boost::iequals(tok[2], "g")) {
m_memory *= 1e9/sizeof(double);
}
else {
pout << "the units of memory should be either: k, m, g"<<endl;
abort();
}
}
else if (boost::iequals(keyword, "nelecs") || boost::iequals(keyword, "nelec")) {
if(usedkey[NELECS] == 0)
usedkey_error(keyword, msg);
usedkey[NELECS] = 0;
if (tok.size() != 2) {
pout << "keyword nelec should be followed by a single number and then an end line"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
n_elec = atoi(tok[1].c_str());
if(n_elec < 0) {
pout << "Number of electrons cannot be less than 0."<<endl;
pout << "See the manual for further details."<<endl;
abort();
}
}
else if (boost::iequals(keyword, "nspin") || boost::iequals(keyword, "spin")) {
if(usedkey[SPIN] == 0)
usedkey_error(keyword, msg);
usedkey[SPIN] = 0;
if (tok.size() != 2) {
pout << "keyword spin should be followed by a single number and then an end line"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
n_spin = atoi(tok[1].c_str());
if(n_spin < 0) {
pout << "Spin of the wavefunction cannot be less than 0."<<endl;
pout << "See the manual for further details."<<endl;
abort();
}
}
else if (boost::iequals(keyword, "nirrep") || boost::iequals(keyword, "irrep")) {
if(usedkey[IRREP] == 0)
usedkey_error(keyword, msg);
usedkey[IRREP] = 0;
// When there are 2 irrep number, it means that calcultions of transition density matrix between wavefunctions with different irrep.
if (tok.size()==2 )
m_total_symmetry_number = IrrepSpace(atoi(tok[1].c_str())-1);
else if (tok.size()==3 ){
m_bra_symmetry_number = IrrepSpace(atoi(tok[1].c_str())-1);
m_total_symmetry_number = IrrepSpace(atoi(tok[2].c_str())-1);
m_transition_diff_spatial_irrep=true;
}
else{
pout << "keyword irrep should be followed by one or two numbers and then an end line"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
}
else if (boost::iequals(keyword, "hubbard"))
m_ham_type = HUBBARD;
else if (boost::iequals(keyword, "heisenberg"))
m_ham_type = HEISENBERG;
else if (boost::iequals(keyword, "dmrg"))
m_calc_type = DMRG;
else if (boost::iequals(keyword, "calcoverlap"))
m_calc_type = CALCOVERLAP;
else if (boost::iequals(keyword, "calchamiltonian"))
m_calc_type = CALCHAMILTONIAN;
else if (boost::iequals(keyword, "response")) {
if (tok.size() != 1) {
pout << "The keyword response should not be followed by anything!"<<endl;
abort();
}
m_calc_type = RESPONSE;
m_solve_type = CONJUGATE_GRADIENT;
if(m_targetState == -1)
m_targetState = 2;
}
else if (boost::iequals(keyword, "responseaaav")) {
if (tok.size() != 1) {
pout << "The keyword response should not be followed by anything!"<<endl;
abort();
}
m_calc_type = RESPONSEAAAV;
m_solve_type = CONJUGATE_GRADIENT;
if(m_targetState == -1)
m_targetState = 2;
}
else if (boost::iequals(keyword, "responseaaac")) {
if (tok.size() != 1) {
pout << "The keyword response should not be followed by anything!"<<endl;
abort();
}
m_calc_type = RESPONSEAAAC;
m_solve_type = CONJUGATE_GRADIENT;
if(m_targetState == -1)
m_targetState = 2;
}
else if (boost::iequals(keyword, "responselcc")) {
if (tok.size() != 1) {
pout << "The keyword response should not be followed by anything!"<<endl;
abort();
}
m_calc_type = RESPONSELCC;
m_solve_type = CONJUGATE_GRADIENT;
if(m_targetState == -1)
m_targetState = 2;
}
else if (boost::iequals(keyword, "responsebw")) {
if (tok.size() != 1) {
pout << "The keyword response should not be followed by anything!"<<endl;
abort();
}
m_calc_type = RESPONSEBW;
m_solve_type = CONJUGATE_GRADIENT;
if(m_targetState == -1)
m_targetState = 2;
}
else if (boost::iequals(keyword, "compress")) {
m_calc_type = COMPRESS;
if (tok.size() != 2) {
pout << "keyword compression should be followed by a single number and then an end line"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
m_baseState = vector<int>(1, atoi(tok[1].c_str()));
}
else if (boost::iequals(keyword, "mps_nevpt")) {
m_calc_type = MPS_NEVPT;
if (tok.size() !=4){
pout << "keyword mps_nevpt should be followed by three numbers and then an end line"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
m_act_size = atoi(tok[1].c_str());
m_core_size = atoi(tok[2].c_str());
m_virt_size = atoi(tok[3].c_str());
m_total_orbs = m_act_size+m_core_size+m_virt_size;
// for(int i= 0; i< OnePertEnd; i++){
// vpt_1[static_cast<OnePerturbType>(i)]= OneElectronArray();
// }
for(int i= 0; i< TwoPertEnd; i++){
//vpt_2[static_cast<TwoPerturbType>(i)]= TwoElectronArray(TwoElectronArray::restrictedNonPermSymm);
vpt_2[static_cast<TwoPerturbType>(i)]= PerturbTwoElectronArray();
// vpt_2[i].rhf = true;
}
}
else if (boost::iequals(keyword, "restart_mps_nevpt")) {
m_calc_type = RESTART_MPS_NEVPT;
if (tok.size() !=4){
pout << "keyword mps_nevpt should be followed by three numbers and then an end line"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
m_act_size = atoi(tok[1].c_str());
m_core_size = atoi(tok[2].c_str());
m_virt_size = atoi(tok[3].c_str());
m_total_orbs = m_act_size+m_core_size+m_virt_size;
// for(int i= 0; i< OnePertEnd; i++){
// vpt_1[static_cast<OnePerturbType>(i)]= OneElectronArray();
// }
for(int i= 0; i< TwoPertEnd; i++){
//vpt_2[static_cast<TwoPerturbType>(i)]= TwoElectronArray(TwoElectronArray::restrictedNonPermSymm);
vpt_2[static_cast<TwoPerturbType>(i)]= PerturbTwoElectronArray();
}
}
else if (boost::iequals(keyword, "nevpt_state_num" ))
{
if (tok.size() != 2) {
pout << "keyword nevpt_state_num should be followed by a single integer than then an end line."<<endl;
abort();
}
m_nevpt_state_num = atoi(tok[1].c_str());
}
else if (boost::iequals(keyword, "maxj")) {
if (tok.size() != 2) {
pout << "keyword maxj should be followed by a single integer and then an end line."<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
m_maxj = atoi(tok[1].c_str());
}
else if (boost::iequals(keyword, "fci"))
m_calc_type = FCI;
else if (boost::iequals(keyword, "onepdm") || boost::iequals(keyword, "onerdm") || boost::iequals(keyword, "ordm"))
m_calc_type = ONEPDM;
else if (boost::iequals(keyword, "twopdm") || boost::iequals(keyword, "twordm") || boost::iequals(keyword, "trdm"))
m_calc_type = TWOPDM;
else if (boost::iequals(keyword, "threepdm"))
m_calc_type = THREEPDM;
else if (boost::iequals(keyword, "fourpdm"))
m_calc_type = FOURPDM;
else if (boost::iequals(keyword, "nevpt2_npdm"))
m_calc_type = NEVPT2PDM;
else if (boost::iequals(keyword, "restart_onepdm") || boost::iequals(keyword, "restart_onerdm") || boost::iequals(keyword, "restart_ordm"))
m_calc_type = RESTART_ONEPDM;
else if (boost::iequals(keyword, "restart_twopdm") || boost::iequals(keyword, "restart_twordm") || boost::iequals(keyword, "restart_trdm"))
m_calc_type = RESTART_TWOPDM;
else if (boost::iequals(keyword, "restart_threepdm") || boost::iequals(keyword, "restart_threerdm") )
m_calc_type = RESTART_THREEPDM;
else if (boost::iequals(keyword, "restart_fourpdm") || boost::iequals(keyword, "restart_fourrdm") )
m_calc_type = RESTART_FOURPDM;
else if (boost::iequals(keyword, "restart_nevpt2_npdm") )
m_calc_type = RESTART_NEVPT2PDM;
else if (boost::iequals(keyword, "transition_onepdm") || boost::iequals(keyword, "transition_onerdm") || boost::iequals(keyword, "tran_onepdm"))
m_calc_type = TRANSITION_ONEPDM;
else if (boost::iequals(keyword, "transition_twopdm") || boost::iequals(keyword, "transition_twordm") || boost::iequals(keyword, "tran_twopdm"))
m_calc_type = TRANSITION_TWOPDM;
else if (boost::iequals(keyword, "transition_threepdm") || boost::iequals(keyword, "transition_threerdm") || boost::iequals(keyword, "tran_threepdm"))
m_calc_type = TRANSITION_THREEPDM;
else if (boost::iequals(keyword, "restart_tran_onepdm") || boost::iequals(keyword, "restart_tran_onerdm") || boost::iequals(keyword, "restart_tran_ordm"))
m_calc_type = RESTART_T_ONEPDM;
else if (boost::iequals(keyword, "restart_tran_twopdm") || boost::iequals(keyword, "restart_tran_twordm") || boost::iequals(keyword, "restart_tran_trdm"))
m_calc_type = RESTART_T_TWOPDM;
else if (boost::iequals(keyword, "restart_tran_threepdm") || boost::iequals(keyword, "restart_tran_threerdm") || boost::iequals(keyword, "restart_tran_threerdm"))
m_calc_type = RESTART_T_THREEPDM;
else if (boost::iequals(keyword, "nevpt2") || boost::iequals(keyword, "pt2")){
m_calc_type = NEVPT2;
m_nevpt2 = true;
m_transition_diff_spatial_irrep=false;
}
else if (boost::iequals(keyword, "ripdm")){
m_calc_type = NEVPT2;
m_nevpt2 = false;
m_transition_diff_spatial_irrep=false;
}
else if (boost::iequals(keyword, "restart_nevpt2") || boost::iequals(keyword, "restart_pt2")){
m_calc_type = RESTART_NEVPT2;
m_nevpt2 = true;
m_transition_diff_spatial_irrep=false;
}
else if (boost::iequals(keyword, "restart_ripdm")){
m_calc_type = RESTART_NEVPT2;
m_nevpt2 = false;
m_transition_diff_spatial_irrep=false;
}
else if (boost::iequals(keyword, "calc_ri4pdm") || boost::iequals(keyword, "ri4pdm"))
{
m_calc_ri_4pdm = true;
}
else if (boost::iequals(keyword, "ripdm_readable"))
{
m_store_ripdm_readable = true;
}
else if (boost::iequals(keyword, "conventional_nevpt2"))
{
m_conventional_nevpt2 = true;
}
else if (boost::iequals(keyword, "M_nevpt2")){
if (tok.size() != 2) {
pout << "keyword M_nevpt2 should be followed by a single float and then an end line."<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
m_kept_nevpt2_states = atof(tok[1].c_str());
}
else if(boost::iequals(keyword, "prefix") || boost::iequals(keyword, "scratch"))
{
if(usedkey[PREFIX] == 0)
usedkey_error(keyword, msg);
usedkey[PREFIX] = 0;
m_load_prefix = tok[1] ;
pout << m_load_prefix << endl;
m_save_prefix = m_load_prefix;
}
// user-defined initial HF wave function occupancies, in spin orbital
else if(boost::iequals(keyword, "hf_occ"))
{
if( usedkey[HF_OCC] == 0 )
usedkey_error( keyword, msg );
usedkey[HF_OCC] = 0;
// the occupancies start from the second element of the tok string
// ++it;
vector<string> :: iterator it = ++tok.begin();
// the occupancies start from the second element of the tok string
if (tok.size() == 2 ) {
m_hf_occ_user = (*it).c_str();
}
else{
m_hf_occ_user = "manual";
for( ; it != tok.end(); ++it ){
int occ_i = atoi( (*it).c_str() );
m_hf_occupancy.push_back( occ_i );
}
}
pout << "m_hf_occ_user " << m_hf_occ_user << endl;
}
else if(boost::iequals(keyword, "open"))
{
vector<string> :: iterator it = ++tok.begin();
m_openorbs.resize(tok.size()-1,-1);
int ii = 0;
for( ; it != tok.end(); ++it ){
int openorb = atoi( (*it).c_str() );
m_openorbs[ii] = openorb-1 ;
//pout << openorb<<" ";
ii++;
}
//pout << endl;
}
else if(boost::iequals(keyword, "closed"))
{
vector<string> :: iterator it = ++tok.begin();
m_closedorbs.resize(tok.size()-1,-1);
//pout << "closed orbs :";
int ii=0;
for( ; it != tok.end(); ++it ){
int closedorb = atoi( (*it).c_str() );
m_closedorbs[ii] = closedorb -1;
//pout << closedorb<<" ";
ii++;
}
//pout << endl;
}
else if(boost::iequals(keyword, "nroots"))
{
if(usedkey[NROOTS] == 0)
usedkey_error(keyword, msg);
usedkey[NROOTS] = 0;
std::string nroots_str;
if (tok.size() != 2) {
pout << "keyword nroots should be followed by a single integer and then an end line."<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
m_nroots = atoi(tok[1].c_str());
if(m_deflation_min_size < m_nroots)
m_deflation_min_size = m_nroots;
m_deflation_max_size = max(5, m_nroots+5);
ReadMeaningfulLine(input, msg, msgsize);
vector<string> weighttoken;
boost::split(weighttoken, msg, is_any_of(" \t"), token_compress_on);
if (!boost::iequals(weighttoken[0], "weights")) {
//manually make all the weights equal
m_weights.resize(m_nroots);
for (int i=0; i<m_nroots; i++)
m_weights[i] = 1.0/m_nroots;
continue;
}
PROVIDED_WEIGHTS = true;
m_weights.resize(m_nroots);
if (weighttoken.size() != m_nroots +1 ) {
pout << "keyword weights should be followed by floating point numbers providing weights for "<<m_nroots<<" states."<<endl;
pout << "You could chose to omit the keyword weights in which case the weights will be distributed uniformly between the different roots"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
double norm = 0.;
for(int i=1;i<weighttoken.size();i++)
{
m_weights[i-1] = atof(weighttoken[i].c_str());
norm += m_weights[i-1];
if (m_weights[i-1] <1e-10) {
pout<< "Weight of a state cannot be less than 1e.0e-10"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
}
if (norm <= 1.e-10) {
pout<< "Weights should add up to approximately 1.0. Currently they add up to "<<norm<<endl;
abort();
}
for(int i=0;i<m_nroots;++i)
m_weights[i] /= norm;
}
else if (boost::iequals(keyword, "docd") || boost::iequals(keyword, "do_npdm_ops"))
{
m_do_npdm_ops = true;
}
else if (boost::iequals(keyword, "new_npdm_code"))
{
m_new_npdm_code = true;
}
else if (boost::iequals(keyword, "do_npdm_in_core"))
{
m_do_npdm_in_core = true;
}
else if (boost::iequals(keyword, "store_spinpdm"))
{
m_store_spinpdm = true;
}
else if (boost::iequals(keyword, "disk_dump_pdm"))
{
m_spatpdm_disk_dump = true;
}
else if (boost::iequals(keyword, "nonredundant_pdm"))
{