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input.C
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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 "spinblock.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>
#endif
#include <boost/filesystem.hpp>
#include "fiedler.h"
#include "pario.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);
#else
m_thrds_per_node = vector<int>(1,1);
#endif
m_ham_type = QUANTUM_CHEMISTRY;
m_algorithm_type = TWODOT_TO_ONEDOT;
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);
coreEnergy.resize(1);
m_baseState.resize(1,0);
m_projectorState.resize(0);
m_targetState = -1;
m_guessState = 1;
m_permSymm = 2;
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_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_transition_diff_spatial_irrep = false;
m_add_noninteracting_orbs = true;
m_bra_alpha = 0;
m_bra_beta =0;
m_non_SE = false;
m_no_transform = false;
m_do_fci = false;
m_do_npdm_ops = false;
m_do_npdm_in_core = false;
m_npdm_generate = 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_nevpt_state_num = 0;
m_npdm_intermediate= true;
m_npdm_multinode= true;
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_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;
int n_bra_spin =-1; //EL
sym = "c1";
NonabelianSym = false;
std::vector<string> orbitalfile;
initialize_defaults();
if(mpigetrank() == 0)
{
pout << "Reading input file"<<endl;
bool PROVIDED_WEIGHTS = false;
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, "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, "davidson"))
m_solve_type = DAVIDSON;
else if (boost::iequals(keyword, "lanczos"))
m_solve_type = LANCZOS;
else if (boost::iequals(keyword, "thrds_per_node") || boost::iequals(keyword, "threads_per_node")) {
int nprocs = 1;
#ifndef SERIAL
mpi::communicator world;
nprocs = world.size();
#endif
if (tok.size() != nprocs+1) {
pout << "keyword number of threads for each of the "<<nprocs<<" processes should be specified!"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
for (int i=1; i<tok.size(); i++)
m_thrds_per_node[i-1] = atoi(tok[i].c_str());
}
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)
n_spin = atoi(tok[1].c_str());
else if (tok.size() == 3)
/* Elvira: only for transition pdms <s1|T^1|s2> and required for SOC and g-tensor calculations:
* preliminary calculations for the states should be performed without singlet embedding, otherwise the triplet excitation matrix elements will be equal to 0
If 2 spins are given, the calculations of transition density matrix between wavefunctions with different spins (w/ or w/o different irreps) will be performed */
{
n_bra_spin = atoi(tok[1].c_str());
n_spin = atoi(tok[2].c_str());
m_transition_diff_spin=true;
m_add_noninteracting_orbs = false;
m_bra_alpha = (n_elec + n_bra_spin)/2;
m_bra_beta = (n_elec - n_bra_spin)/2;
}
if ((tok.size() != 2)&&((tok.size() != 3))) {
pout << "keyword spin should be followed by a single number (or two spin numbers for SOC pdms) and then an end line"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();
}
if ((n_spin < 0)||((m_transition_diff_spin==true)&&(n_bra_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();
}
}
/* Elvira: dmrg calculations without singlet embedding (SE) are required to calculate transition pdms between states with different spins
otherwise the transition pdms are 0, since bra and ket spins are equal to 0 because of singlet embedding*/
else if (boost::iequals(keyword, "nonSE")|| boost::iequals(keyword, "nosingletembedding")) {
m_add_noninteracting_orbs = false;
m_non_SE = true;
}
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, "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.resize(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;
m_restart = true;
}
else if (boost::iequals(keyword, "restart_twopdm") || boost::iequals(keyword, "restart_twordm") || boost::iequals(keyword, "restart_trdm"))
{
m_calc_type = RESTART_TWOPDM;
m_restart = true;
}
else if (boost::iequals(keyword, "restart_threepdm") || boost::iequals(keyword, "restart_threerdm") )
{
m_calc_type = RESTART_THREEPDM;
m_restart = true;
}
else if (boost::iequals(keyword, "restart_fourpdm") || boost::iequals(keyword, "restart_fourrdm") )
{
m_calc_type = RESTART_FOURPDM;
m_restart = true;
}
else if (boost::iequals(keyword, "restart_nevpt2_npdm") )
{
m_calc_type = RESTART_NEVPT2PDM;
m_restart = true;
}
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;
m_restart = true;
}
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;
m_restart = true;
}
// Elvira: these are to calculate <s1|T^1|s2> pdms for SOC
else if (boost::iequals(keyword, "ds1_onepdm") || boost::iequals(keyword, "ds1_onerdm"))
m_calc_type = DS1_ONEPDM;
else if (boost::iequals(keyword, "restart_ds1_onepdm") || boost::iequals(keyword, "restart_ds1_onerdm"))
m_calc_type = RESTART_DS1_ONEPDM;
// Elvira: these are to calculate <s1|T^0|s2> pdms to calculate S in the code for g-tensors
else if (boost::iequals(keyword, "ds0_onepdm") || boost::iequals(keyword, "ds0_onerdm"))
m_calc_type = DS0_ONEPDM;
else if (boost::iequals(keyword, "restart_ds0_onepdm") || boost::iequals(keyword, "restart_ds0_onerdm"))
m_calc_type = RESTART_DS0_ONEPDM;
//
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;
m_restart = true;
}
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;
m_restart = true;
}
else if (boost::iequals(keyword, "restart_ripdm")){
m_calc_type = RESTART_NEVPT2;
m_nevpt2 = false;
m_transition_diff_spatial_irrep=false;
m_restart = true;
}
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(20, m_nroots+20);
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"))
{
m_store_nonredundant_pdm = true;
}
else if (boost::iequals(keyword, "pdm_unsorted"))
{
m_pdm_unsorted = true;
}
else if (boost::iequals(keyword, "npdm_intermediate"))
{
m_npdm_intermediate = true;
}
else if (boost::iequals(keyword, "npdm_no_intermediate"))
{
m_npdm_intermediate = false;
}
else if (boost::iequals(keyword, "npdm_multinode"))
{
m_npdm_multinode = true;
}
else if (boost::iequals(keyword, "npdm_no_multinode"))
{
m_npdm_multinode = false;
}
else if (boost::iequals(keyword, "specificpdm"))
{
if(tok.size() ==2)
m_specificpdm.push_back(atoi(tok[1].c_str()));
else if(tok.size() ==3)
{
m_specificpdm.push_back(atoi(tok[1].c_str()));
m_specificpdm.push_back(atoi(tok[2].c_str()));
}
else {
pout << "keyword "<<keyword<<" should be followed by one or two numbers and then an endline";
abort();
}
}
else if(boost::iequals(keyword, "deflation_max_size") || boost::iequals(keyword, "max_deflation_size"))
{
if (tok.size() != 2) {
pout << "keyword "<<keyword<<" should be followed by a single number and then an endline"<<endl;
pout << "error found in the following line "<<endl;
pout << msg<<endl;
abort();