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EFP2.C
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EFP2.C
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#include <algorithm>
#include <cstring>
#include <iostream>
#include <memory>
#include <vector>
#include <BSetMgr.hh>
#include <GenMatrix.h>
#include <InputSection.h>
#include <ShellsStatsDef.h>
#include <TokenList.h>
#include <qchem.h>
#include "EFP2.h"
#include "libefp/src/efp.h"
struct user_data
{
double *density_matrix;
double *qm_field_save;
INTEGER code;
size_t dm_size;
};
struct EFP2_impl
{
double wf_dep_energy_gs;
double integral_ene;
double Escf;
double state_energy;
double *id_gs;
double *idt_gs;
double *qm_field_es;
struct user_data user_data;
struct efp *efp;
/* True if field due to EFP multipoles need to be (re)computed. */
bool if_multipole_field;
/* True if field due to EFP induced dipoles need to be (re)computed. */
bool if_pol_field;
};
static void libefp_error_log_cb(const char *msg)
{
fprintf(stderr, "LIBEFP LOG: %s\n", msg);
}
static void check_fail(enum efp_result res)
{
if (res) {
fprintf(stderr, "LIBEFP: %s\n", efp_result_to_string(res));
QCrash("LIBEFP ERROR");
}
}
static int string_compare(const void *a, const void *b)
{
const char *s1 = *(const char *const *)a;
const char *s2 = *(const char *const *)b;
return strcmp(s1, s2);
}
// calculate electrostatic field from electrons in qm subsystem
static enum efp_result get_electron_density_field(size_t n_pt,
const double *xyz, double *field, void *user_data)
{
if (!user_data)
return EFP_RESULT_FATAL;
double *densityMatrix = ((struct user_data *)user_data)->density_matrix;
double *pef_ab = new double[n_pt*3];
memset(field, 0, n_pt*3*sizeof(double));
memset(pef_ab, 0, n_pt*3*sizeof(double));
ShlPrs s2BraOrg(DEF_ID);
ShlPrs s2KetOrg = s2BraOrg;
ShlPrs s2Bra(s2BraOrg.code(), SHLPR_CFMM);
ShlPrs s2Ket(s2KetOrg.code(), SHLPR_CFMM);
int n_pt_int = (int)n_pt;
AOints(pef_ab, NULL, NULL, NULL, densityMatrix, xyz, NULL, NULL,
&n_pt_int, 112, s2Bra, s2Ket);
VRneg(pef_ab, 3*n_pt);
VRadd2(field, pef_ab, 3*n_pt);
double *qm_field_save = ((struct user_data *)user_data)->qm_field_save;
if (qm_field_save)
memcpy(qm_field_save, pef_ab, 3 * n_pt * sizeof(double));
delete[] pef_ab;
return EFP_RESULT_SUCCESS;
}
static void euler_to_matrix(double a, double b, double c, GenMatrix &out)
{
double sina = sin(a), cosa = cos(a);
double sinb = sin(b), cosb = cos(b);
double sinc = sin(c), cosc = cos(c);
out(0, 0) = cosa * cosc - sina * cosb * sinc;
out(0, 1) = -cosa * sinc - sina * cosb * cosc;
out(0, 2) = sinb * sina;
out(1, 0) = sina * cosc + cosa * cosb * sinc;
out(1, 1) = -sina * sinc + cosa * cosb * cosc;
out(1, 2) = -sinb * cosa;
out(2, 0) = sinb * sinc;
out(2, 1) = sinb * cosc;
out(2, 2) = cosb;
}
static void matrix_to_euler(const GenMatrix &rotmat, double *ea, double *eb,
double *ec)
{
double a, b, c, sinb;
b = acos(rotmat(2, 2));
sinb = sqrt(1.0 - rotmat(2, 2) * rotmat(2, 2));
if (fabs(sinb) < 1.0e-7) {
a = atan2(-rotmat(0, 1), rotmat(0, 0));
c = 0.0;
}
else {
a = atan2(rotmat(0, 2), -rotmat(1, 2));
c = atan2(rotmat(2, 0), rotmat(2, 1));
}
*ea = a, *eb = b, *ec = c;
}
static bool is_lib(const char *name)
{
size_t len = strlen(name);
return len > 2 && name[len - 2] == '_' &&
(name[len - 1] == 'l' || name[len - 1] == 'L');
}
static size_t name_len(const char *name)
{
return is_lib(name) ? strlen(name) - 2 : strlen(name);
}
static void add_potentials(struct efp *efp,
const std::vector<std::string>& fragname, const char *fraglib_path,
const char *userlib_path)
{
size_t n_frags = fragname.size();
const char **uniq = new const char*[n_frags];
char path[256];
for (size_t i = 0; i < n_frags; i++)
uniq[i] = fragname[i].c_str();
qsort(uniq, n_frags, sizeof(char *), string_compare);
size_t n_uniq = 1;
for (size_t i = 1; i < n_frags; i++) {
if (strcmp(uniq[i - 1], uniq[i]) != 0)
uniq[n_uniq++] = uniq[i];
}
for (size_t i = 0; i < n_uniq; i++) {
const char *prefix = is_lib(uniq[i]) ?
fraglib_path : userlib_path;
strcat(strncat(strcat(strcpy(path, prefix), "/"), uniq[i],
name_len(uniq[i])), ".efp");
check_fail(efp_add_potential(efp, path));
}
delete[] uniq;
}
static void load_topology(struct efp *efp, const char *path)
{
FILE *fp;
int i, j;
if ((fp = fopen(path, "r")) == NULL)
return;
while (fscanf(fp, "%*s %*s %d %d\n", &i, &j) == 2)
check_fail(efp_skip_fragments(efp, i, j, true));
fclose(fp);
}
static void set_rem_defaults()
{
if (RemUninitialized(REM_EFP_ELEC))
rem_write(1, REM_EFP_ELEC);
if (RemUninitialized(REM_EFP_POL))
rem_write(1, REM_EFP_POL);
if (RemUninitialized(REM_EFP_DISP))
rem_write(1, REM_EFP_DISP);
if (RemUninitialized(REM_EFP_EXREP))
rem_write(1, REM_EFP_EXREP);
if (RemUninitialized(REM_EFP_QM_ELEC))
rem_write(1, REM_EFP_QM_ELEC);
if (RemUninitialized(REM_EFP_QM_POL))
rem_write(1, REM_EFP_QM_POL);
if (RemUninitialized(REM_EFP_QM_DISP))
rem_write(0, REM_EFP_QM_DISP);
if (RemUninitialized(REM_EFP_QM_EXREP))
rem_write(0, REM_EFP_QM_EXREP);
if (RemUninitialized(REM_EFP_ELEC_DAMP))
rem_write(2, REM_EFP_ELEC_DAMP);
if (RemUninitialized(REM_EFP_POL_DAMP))
rem_write(1, REM_EFP_POL_DAMP);
if (RemUninitialized(REM_EFP_DISP_DAMP))
rem_write(2, REM_EFP_DISP_DAMP);
if (RemUninitialized(REM_EFP_QM_ELEC_DAMP))
rem_write(0, REM_EFP_QM_ELEC_DAMP);
if (RemUninitialized(REM_EFP_QM_POL_DAMP))
rem_write(0, REM_EFP_QM_POL_DAMP);
if (RemUninitialized(REM_EFP_QM_DISP_DAMP))
rem_write(0, REM_EFP_QM_DISP_DAMP);
if (RemUninitialized(REM_EFP_QM_EXREP_DAMP))
rem_write(0, REM_EFP_QM_EXREP_DAMP);
if (RemUninitialized(REM_EFP_DIRECT_POLARIZATION_DRIVER))
rem_write(0, REM_EFP_DIRECT_POLARIZATION_DRIVER);
if (RemUninitialized(REM_EFP_ENABLE_LINKS))
rem_write(0, REM_EFP_ENABLE_LINKS);
if (RemUninitialized(REM_EFP_COORD_XYZ))
rem_write(0, REM_EFP_COORD_XYZ);
if (RemUninitialized(REM_EFP_PAIRWISE))
rem_write(0, REM_EFP_PAIRWISE);
if (RemUninitialized(REM_EFP_ORDER))
rem_write(2, REM_EFP_ORDER);
}
EFP2::EFP2()
{
impl_ = new EFP2_impl();
std::memset(impl_, 0, sizeof(*impl_));
}
EFP2::~EFP2()
{
if (impl_) {
efp_shutdown(impl_->efp);
delete[] impl_->id_gs;
delete[] impl_->idt_gs;
delete[] impl_->qm_field_es;
free(impl_->user_data.density_matrix);
}
delete impl_;
}
void EFP2::init(InputSection& is)
{
TokenList tl;
std::vector<std::string> fragname;
std::vector<double> coord;
double unitconv;
int ifrag;
printf("\n\n%s\n\n", efp_banner());
set_rem_defaults();
ifrag = 0;
unitconv = rem_read(REM_INPUT_BOHR) ? 1.0 : ConvFac(ANGSTROMS_TO_BOHRS);
try {
for (is >> tl; tl && tl[0] != "$end"; is >> tl) {
//treat lines starting with ! as comments
if (!tl.NTokens() || tl[0][0] == '!')
continue;
if (rem_read(REM_EFP_COORD_XYZ) == 0) {
if (tl.NTokens() != 7 && tl.NTokens() != 4 &&
!(tl.NTokens() == 1 && rem_read(REM_EFP_INPUT) == 1)) {
throw "incorrect number of tokens in string; check EFP_COORD_XYZ keyword";
}
}
fragname.push_back(std::string((const char *)tl[0]));
std::transform(fragname.back().begin(),
fragname.back().end(),
fragname.back().begin(), ::tolower);
if (rem_read(REM_EFP_COORD_XYZ) != 0) {
for (int i = 0; i < 3; i++) {
is >> tl;
if (tl.NTokens() != 4)
throw "incorrect number of tokens in string; check EFP_COORD_XYZ keyword";
coord.push_back(tl[1].GetDouble() * unitconv);
coord.push_back(tl[2].GetDouble() * unitconv);
coord.push_back(tl[3].GetDouble() * unitconv);
}
} else if (rem_read(REM_EFP_INPUT) < 0) {
coord.push_back(tl[1].GetDouble() * unitconv);
coord.push_back(tl[2].GetDouble() * unitconv);
coord.push_back(tl[3].GetDouble() * unitconv);
if (tl.NTokens() == 7) {
coord.push_back(tl[4].GetDouble());
coord.push_back(tl[5].GetDouble());
coord.push_back(tl[6].GetDouble());
} else {
coord.push_back(0.0);
coord.push_back(0.0);
coord.push_back(0.0);
}
} else if (rem_read(REM_EFP_INPUT) == 1) {
double xyzabc_[6];
FileMan(FM_READ, FILE_EFP_INPUT_DATA, FM_DP, 6, ifrag * 6, FM_BEG, xyzabc_);
coord.push_back(xyzabc_[0] * unitconv);
coord.push_back(xyzabc_[1] * unitconv);
coord.push_back(xyzabc_[2] * unitconv);
coord.push_back(xyzabc_[3]);
coord.push_back(xyzabc_[4]);
coord.push_back(xyzabc_[5]);
ifrag++;
}
else {
QCrash("All-atom input for EFP is not supported");
}
}
} catch (char const *err) {
tl.Print("Problem with the input string: ");
std::cout << err << endl;
QCrash("Reading of EFP fragments failed due to an error in the input");
}
size_t n_frags = fragname.size();
struct efp_opts opts;
efp_opts_default(&opts);
opts.disp_damp = EFP_DISP_DAMP_TT;
switch (rem_read(REM_EFP_ELEC_DAMP)) {
case 0:
opts.elec_damp = EFP_ELEC_DAMP_OFF;
printf("EFP electrostatic damping is off\n");
break;
case 1:
opts.elec_damp = EFP_ELEC_DAMP_OVERLAP;
printf("EFP electrostatic damping is overlap-based damping\n");
break;
case 2:
opts.elec_damp = EFP_ELEC_DAMP_SCREEN;
printf("EFP electrostatic damping is screen-based damping\n");
break;
default:
QCrash("unknown EFP_ELEC_DAMP value");
}
switch (rem_read(REM_EFP_DISP_DAMP)) {
case 0:
opts.disp_damp = EFP_DISP_DAMP_OFF;
printf("EFP dispersion damping is off\n");
break;
case 1:
opts.disp_damp = EFP_DISP_DAMP_TT;
printf("EFP dispersion damping is Tang-Toennies damping\n");
break;
case 2:
opts.disp_damp = EFP_DISP_DAMP_OVERLAP;
printf("EFP dispersion damping is overlap-based damping\n");
break;
default:
QCrash("unknown EFP_DISP_DAMP value");
}
switch(rem_read(REM_EFP_POL_DAMP)) {
case 0:
opts.pol_damp = EFP_POL_DAMP_OFF;
printf("EFP polarization damping is off\n");
break;
case 1:
opts.pol_damp = EFP_POL_DAMP_TT;
printf("EFP polarization damping is Tang-Toennies damping\n");
break;
default:
QCrash("unknown EFP_POL_DAMP value");
}
if (rem_read(REM_EFP_ELEC)) opts.terms |= EFP_TERM_ELEC;
else opts.terms &= ~EFP_TERM_ELEC;
if (rem_read(REM_EFP_POL)) opts.terms |= EFP_TERM_POL;
else opts.terms &= ~EFP_TERM_POL;
if (rem_read(REM_EFP_DISP)) opts.terms |= EFP_TERM_DISP;
else opts.terms &= ~EFP_TERM_DISP;
if (rem_read(REM_EFP_EXREP)) opts.terms |= EFP_TERM_XR;
else opts.terms &= ~EFP_TERM_XR;
if (rem_read(REM_EFP_QM_ELEC)) opts.terms |= EFP_TERM_AI_ELEC;
else opts.terms &= ~EFP_TERM_AI_ELEC;
if (rem_read(REM_EFP_QM_POL)) opts.terms |= EFP_TERM_AI_POL;
else opts.terms &= ~EFP_TERM_AI_POL;
if (rem_read(REM_EFP_QM_DISP)) opts.terms |= EFP_TERM_AI_DISP;
else opts.terms &= ~EFP_TERM_AI_DISP;
if (rem_read(REM_EFP_QM_EXREP)) opts.terms |= EFP_TERM_AI_XR;
else opts.terms &= ~EFP_TERM_AI_XR;
if (rem_read(REM_EFP_DIRECT_POLARIZATION_DRIVER))
opts.pol_driver = EFP_POL_DRIVER_DIRECT;
if (rem_read(REM_EFP_FRAGMENTS_ONLY)) {
opts.terms &= ~EFP_TERM_AI_ELEC;
opts.terms &= ~EFP_TERM_AI_POL;
opts.terms &= ~EFP_TERM_AI_DISP;
opts.terms &= ~EFP_TERM_AI_XR;
}
if (rem_read(REM_EFP_PAIRWISE)) {
opts.enable_pairwise = 1;
opts.ligand = -1;
}
if (rem_read(REM_EFP_ORDER) == 1) {
opts.terms &= ~EFP_TERM_AI_POL;
opts.terms &= ~EFP_TERM_AI_DISP;
opts.terms &= ~EFP_TERM_AI_XR;
opts.terms &= ~EFP_TERM_POL;
opts.terms &= ~EFP_TERM_DISP;
opts.terms &= ~EFP_TERM_XR;
}
if (rem_read(REM_EFP_ORDER) == 0) {
opts.terms &= ~EFP_TERM_AI_ELEC;
opts.terms &= ~EFP_TERM_AI_POL;
opts.terms &= ~EFP_TERM_AI_DISP;
opts.terms &= ~EFP_TERM_AI_XR;
opts.terms &= ~EFP_TERM_ELEC;
opts.terms &= ~EFP_TERM_POL;
opts.terms &= ~EFP_TERM_DISP;
opts.terms &= ~EFP_TERM_XR;
}
const char userlib_path[] = ".";
char fraglib_path[256], *qcaux;
if ((qcaux = getenv("QCAUX")) == NULL)
QCrash("Could not get location of the EFP library");
sprintf(fraglib_path, "%s/fraglib", qcaux);
impl_->efp = efp_create();
if (!impl_->efp)
QCrash("unable to create efp object");
efp_set_error_log(libefp_error_log_cb);
check_fail(efp_set_opts(impl_->efp, &opts));
add_potentials(impl_->efp, fragname, fraglib_path, userlib_path);
for (size_t i = 0; i < n_frags; i++)
check_fail(efp_add_fragment(impl_->efp, fragname[i].c_str()));
check_fail(efp_set_electron_density_field_fn(impl_->efp, get_electron_density_field));
check_fail(efp_prepare(impl_->efp));
if (rem_read(REM_EFP_ENABLE_LINKS))
load_topology(impl_->efp, "efp-topology");
if (rem_read(REM_EFP_COORD_XYZ) == 0)
check_fail(efp_set_coordinates(impl_->efp, EFP_COORD_TYPE_XYZABC, &coord.front()));
else
//check_fail(efp_set_coordinates(impl_->efp, EFP_COORD_TYPE_ATOMS, &coord.front()));
check_fail(efp_set_coordinates(impl_->efp, EFP_COORD_TYPE_POINTS, &coord.front()));
size_t n_dip;
check_fail(efp_get_induced_dipole_count(impl_->efp, &n_dip));
impl_->id_gs = new double[n_dip * 3];
impl_->idt_gs = new double[n_dip * 3];
impl_->qm_field_es = new double[n_dip * 3];
impl_->if_multipole_field = true;
impl_->if_pol_field = true;
printf("\n\nGEOMETRY OF EFP SUBSYSTEM\n\n");
print_geometry();
}
void EFP2::reorient_geometry()
{
if (rem_read(REM_EFP_FRAGMENTS_ONLY))
return;
size_t n_frags;
std::vector<double> coord;
GenMatrix qcorigin(3, 1);
GenMatrix qcrotmat(3, 3);
check_fail(efp_get_frag_count(impl_->efp, &n_frags));
FileMan_Open_Read(FILE_NEW_GEOM_ORIGIN);
qcorigin.ReadFromDisk(FILE_NEW_GEOM_ORIGIN);
FileMan_Close(FILE_NEW_GEOM_ORIGIN);
FileMan_Open_Read(FILE_ORIENT_MATRIX);
qcrotmat.ReadFromDisk(FILE_ORIENT_MATRIX);
FileMan_Close(FILE_ORIENT_MATRIX);
coord.resize(6 * n_frags);
check_fail(efp_get_coordinates(impl_->efp, &coord.front()));
for (size_t i = 0; i < n_frags; i++) {
GenMatrix pos(3, 1), posrot(3, 1);
pos(0, 0) = coord[6 * i + 0] - qcorigin(0, 0);
pos(1, 0) = coord[6 * i + 1] - qcorigin(1, 0);
pos(2, 0) = coord[6 * i + 2] - qcorigin(2, 0);
MatMult(posrot, qcrotmat, pos);
coord[6 * i + 0] = posrot(0, 0);
coord[6 * i + 1] = posrot(1, 0);
coord[6 * i + 2] = posrot(2, 0);
double a = coord[6 * i + 3];
double b = coord[6 * i + 4];
double c = coord[6 * i + 5];
GenMatrix rotmat(3, 3), prod(3, 3);
euler_to_matrix(a, b, c, rotmat);
MatMult(prod, qcrotmat, rotmat);
matrix_to_euler(prod, &a, &b, &c);
coord[6 * i + 3] = a;
coord[6 * i + 4] = b;
coord[6 * i + 5] = c;
}
check_fail(efp_set_coordinates(impl_->efp, EFP_COORD_TYPE_XYZABC,
&coord.front()));
rem_write(0, REM_ISYM_RQ);
rem_write(0, REM_CC_SYMMETRY);
rem_write(1, REM_SYM_IGNORE);
printf("\n\nREORIENTED EFP GEOMETRY\n\n");
print_geometry();
}
void EFP2::print_geometry()
{
size_t n_frags;
check_fail(efp_get_frag_count(impl_->efp, &n_frags));
for (size_t i = 0; i < n_frags; i++) {
size_t nat;
check_fail(efp_get_frag_atom_count(impl_->efp, i, &nat));
struct efp_atom *atoms = new struct efp_atom[nat];
check_fail(efp_get_frag_atoms(impl_->efp, i, nat, atoms));
for (size_t j = 0; j < nat; j++) {
printf("%10s %10.5lf %10.5lf %10.5lf\n", atoms[j].label,
atoms[j].x / ConvFac(ANGSTROMS_TO_BOHRS),
atoms[j].y / ConvFac(ANGSTROMS_TO_BOHRS),
atoms[j].z / ConvFac(ANGSTROMS_TO_BOHRS));
}
delete[] atoms;
}
printf("\n\n");
}
bool EFP2::initialized()
{
return impl_->efp != NULL;
}
bool EFP2::get_if_multipole_field() {
// printf("\n mult_field %s", impl_->if_multipole_field ? "true":"false");
return impl_->if_multipole_field;
}
void EFP2::update_multipole_field() {
// printf("\n in update_multipole_field");
// if (impl_->if_multipole_field) impl_->if_multipole_field = false;
// need to compute two times: why???
static int counter = 0;
counter++;
if (counter > 1) impl_->if_multipole_field = false;
}
bool EFP2::get_if_pol_field() {
// printf("\n pol_field %s", impl_->if_pol_field ? "true":"false");
return impl_->if_pol_field;
}
void EFP2::update_pol_field() {
// compute every other time
// printf("\n in update_pol_field");
impl_->if_pol_field = !impl_->if_pol_field;
}
double EFP2::get_excited_state_energy_correction(double *w, size_t n_elem, double Ecis)
{
double energy = 0.0;
size_t size = n_elem * sizeof(double);
impl_->user_data.qm_field_save = impl_->qm_field_es;
impl_->user_data.density_matrix = (double *)realloc(impl_->user_data.density_matrix, size);
memcpy(impl_->user_data.density_matrix, w, size);
// calling it here before updating the induced dipoles
if (rem_read(REM_EFP_ORDER)!=0)
get_pairwise_energy(Ecis, 1);
// do not bother about polarization correction for efp_order = 1
if (rem_read(REM_EFP_ORDER)!=1) {
check_fail(efp_set_electron_density_field_user_data(impl_->efp, &impl_->user_data));
check_fail(efp_get_wavefunction_dependent_energy_correction(impl_->efp, &energy));
}
/*
size_t n_dip;
check_fail(efp_get_induced_dipole_count(impl_->efp, &n_dip));
double *id = new double[3 * n_dip];
double *idt = new double[3 * n_dip];
double *did = new double[3 * n_dip];
double *didt = new double[3 * n_dip];
check_fail(efp_get_induced_dipole_values(impl_->efp, id));
check_fail(efp_get_induced_dipole_conj_values(impl_->efp, idt));
VRsub(did, id, impl_->id_gs, n_dip * 3);
VRsub(didt, idt, impl_->idt_gs, n_dip * 3);
// correction to CI energy: difference in CI/EOM and HF AI polarization energies
double dE_CI1 = energy - impl_->wf_dep_energy_gs;
// correction to CI energy: (ind_CI-ind_HF)*field_CI
double dE_CI2 = 0.0;
for (size_t i = 0; i < n_dip; i++) {
dE_CI2 -= 0.5 * (did[3 * i + 0] + didt[3 * i + 0]) * impl_->qm_field_es[3 * i + 0];
dE_CI2 -= 0.5 * (did[3 * i + 1] + didt[3 * i + 1]) * impl_->qm_field_es[3 * i + 1];
dE_CI2 -= 0.5 * (did[3 * i + 2] + didt[3 * i + 2]) * impl_->qm_field_es[3 * i + 2];
}
delete[] id;
delete[] idt;
delete[] did;
delete[] didt;
*/
// calling second time - beware
if (rem_read(REM_EFP_ORDER)!=0) {
//get_pairwise_energy(Ecis + energy, 1);
print_pairwise_energy(1);
}
//return (dE_CI1 + dE_CI2);
return (energy);
}
#include <iostream>
#include <sstream>
#include <libqints/algorithms/gto/gto_order.h>
#include <libqints/qchem/aobasis.h>
#include <libfock/stv/vmul.h>
#include <libmdc/threading_policy.h>
using libqints::qchem::aobasis;
void EFP2::update_wf_qints(double *h, INTEGER code)
{
if (rem_read(REM_EFP_FRAGMENTS_ONLY) || rem_read(REM_EFP_QM_ELEC) == 0)
return;
threading_policy::enable_omp_only();
libqints::dev_omp dev;
dev.init(1024);
dev.memory = (size_t)(rem_read(REM_MEM_TOTAL)) * 1024 * 1024 / dev.nthreads;
// Get sizes of all objects and initialize
size_t nbsf = aobasis.b1.get_nbsf();
size_t n_mult = 0, n_frag = 0, n_atoms = 0, n_id = 0;
check_fail(efp_get_multipole_count(impl_->efp, &n_mult));
check_fail(efp_get_frag_count(impl_->efp, &n_frag));
check_fail(efp_get_induced_dipole_count(impl_->efp, &n_id));
for (size_t i = 0; i < n_frag; i++)
{
size_t nat;
check_fail(efp_get_frag_atom_count(impl_->efp, i, &nat));
n_atoms += nat;
}
arma::vec mono; // monopole (used when damping is required)
arma::vec mono_screen; // damping parameters for all monopole
arma::mat mono_coord; // Cartesian coordinate of all monopole
if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0)
{
mono.set_size(n_mult);
mono_screen.set_size(n_mult);
mono_coord.set_size(3, n_mult);
}
// Read and compute atoms
arma::mat vmul_atm(nbsf, nbsf, arma::fill::zeros);
{
std::vector<libqints::ftype_multipole> vfm(n_atoms);
double *ai_screen_ptr = NULL;
if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) ai_screen_ptr = mono_screen.memptr();
arma::vec mom(n_atoms);
for (size_t i = 0, iatom = 0; i < n_frag; i++)
{
size_t nat, nfragmult;
check_fail(efp_get_frag_atom_count(impl_->efp, i, &nat));
check_fail(efp_get_frag_multipole_count(impl_->efp, i, &nfragmult));
if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0)
{
check_fail(efp_get_ai_screen(impl_->efp, i, ai_screen_ptr));
ai_screen_ptr += nfragmult;
}
struct efp_atom *atoms = new struct efp_atom[nat];
check_fail(efp_get_frag_atoms(impl_->efp, i, nat, atoms));
for (size_t j = 0; j < nat; j++, iatom++)
{
vfm[iatom].k = 0;
vfm[iatom].x = atoms[j].x;
vfm[iatom].y = atoms[j].y;
vfm[iatom].z = atoms[j].z;
mom(iatom) = atoms[j].znuc;
}
delete[] atoms;
}
ai_screen_ptr = NULL;
libqints::basis_1e1c_multipole bm(vfm);
vfm = std::vector<libqints::ftype_multipole>();
libaview::array_view<double> av_vmul(vmul_atm.memptr(), vmul_atm.n_elem);
libaview::array_view<double> av_mom(mom.memptr(), mom.n_elem);
libfock::vmul<double>(aobasis.b1, bm, dev).compute(av_mom, av_vmul);
}
// Read and compute induced dipoles
arma::mat vmul_id(nbsf, nbsf, arma::fill::zeros);
{
std::vector<libqints::ftype_multipole> vfm(n_id);
double *xyz_id = new double[n_id * 3];
check_fail(efp_get_induced_dipole_coordinates(impl_->efp, xyz_id));
double *id = new double[n_id * 3];
check_fail(efp_get_induced_dipole_values(impl_->efp, id));
double *idt = new double[n_id * 3];
check_fail(efp_get_induced_dipole_conj_values(impl_->efp, idt));
arma::vec mom(n_id * 4);
for (size_t i = 0, ifm = 0, imom = 0; i < n_id; i++, ifm++)
{
vfm[ifm].k = 1;
vfm[ifm].x = xyz_id[3 * i + 0];
vfm[ifm].y = xyz_id[3 * i + 1];
vfm[ifm].z = xyz_id[3 * i + 2];
mom(imom++) = 0.0; // Zero charges
for (size_t j = 0, jj = i * 3; j < 3; j++, imom++, jj++)
mom(imom) = (id[jj] + idt[jj]) * 0.5;
}
delete[] id;
delete[] idt;
delete[] xyz_id;
libqints::basis_1e1c_multipole bm(vfm);
vfm = std::vector<libqints::ftype_multipole>();
libaview::array_view<double> av_vmul(vmul_id.memptr(), vmul_id.n_elem);
libaview::array_view<double> av_mom(mom.memptr(), mom.n_elem);
libfock::vmul<double>(aobasis.b1, bm, dev).compute(av_mom, av_vmul);
}
// Read and compute multipoles
arma::mat vmul_mult(nbsf, nbsf, arma::fill::zeros);
{
std::vector<libqints::ftype_multipole> vfm(n_mult);
double *xyz_mult = new double[n_mult * 3];
check_fail(efp_get_multipole_coordinates(impl_->efp, xyz_mult));
double *mult = new double[n_mult * (1 + 3 + 6 + 10)];
check_fail(efp_get_multipole_values(impl_->efp, mult));
arma::vec mom_mult(n_mult * 20);
for (size_t i = 0, imom = 0, ifm = 0; i < n_mult; i++, ifm++)
{
vfm[ifm].k = 3;
vfm[ifm].x = xyz_mult[3 * i + 0];
vfm[ifm].y = xyz_mult[3 * i + 1];
vfm[ifm].z = xyz_mult[3 * i + 2];
double *c_mult = mult + i * 20;
size_t jj = 0;
for (size_t j = 0; j < 4; j++, jj++, imom++) // monopole and dipole
mom_mult(imom) = c_mult[jj];
// quadrupole (different ordering in qints)
mom_mult(imom++) = c_mult[4]; // xx
mom_mult(imom++) = c_mult[7]; // xy
mom_mult(imom++) = c_mult[8]; // xz
mom_mult(imom++) = c_mult[5]; // yy
mom_mult(imom++) = c_mult[9]; // yz
mom_mult(imom++) = c_mult[6]; // zz
// octupole (different ordering in qints)
mom_mult(imom++) = c_mult[10]; // xxx
mom_mult(imom++) = c_mult[13]; // xxy
mom_mult(imom++) = c_mult[14]; // xxz
mom_mult(imom++) = c_mult[15]; // xyy
mom_mult(imom++) = c_mult[19]; // xyz
mom_mult(imom++) = c_mult[17]; // xzz
mom_mult(imom++) = c_mult[11]; // yyy
mom_mult(imom++) = c_mult[16]; // yyz
mom_mult(imom++) = c_mult[18]; // yzz
mom_mult(imom++) = c_mult[12]; // zzz
if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0)
{
mono(i) = mult[i * 20];
mono_coord(0, i) = vfm[ifm].x;
mono_coord(1, i) = vfm[ifm].y;
mono_coord(2, i) = vfm[ifm].z;
}
}
delete[] mult;
delete[] xyz_mult;
libqints::basis_1e1c_multipole bm(vfm);
vfm = std::vector<libqints::ftype_multipole>();
libaview::array_view<double> av_vmul(vmul_mult.memptr(), vmul_mult.n_elem);
libaview::array_view<double> av_mom(mom_mult.memptr(), mom_mult.n_elem);
libfock::vmul<double>(aobasis.b1, bm, dev).compute(av_mom, av_vmul);
}
// Call vmul
arma::mat vmul = vmul_atm + vmul_id + vmul_mult;
libqints::gto::reorder_cc(vmul, aobasis.b1, true, true, libqints::gto::lex, libqints::gto::korder);
threading_policy::pop();
// Pack
INTEGER NB2 = rem_read(REM_NB2);
ShlPrs S2(code);
INTEGER NB2car = S2.getNB2car();
arma::vec pkd_vmul(NB2car, arma::fill::zeros);
ScaV2M(vmul.memptr(), pkd_vmul.memptr(), 1, 0);
if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0)
{
arma::vec Z(NB2car, arma::fill::zeros);
double *xyz_ptr = mono_coord.memptr();
for (size_t j1 = 0; j1 < mono_screen.n_elem; j1++, xyz_ptr += 3) {
double damp = mono_screen(j1);
if (damp > 1.0e-6) {
MakeFld(Z.memptr(), xyz_ptr, 0, S2.code(), S2, damp);
for (int i = 0; i < NB2; i++) {
pkd_vmul(i) += Z(i) * mono(j1);
}
}
}
xyz_ptr = NULL;
}
VRadd(h, h, pkd_vmul.memptr(), NB2);
}
/*
void EFP2::update_mult_ints(double *h, INTEGER code)
{
impl_->user_data.code = code;
if (rem_read(REM_EFP_FRAGMENTS_ONLY) || rem_read(REM_EFP_QM_ELEC) == 0 || rem_read(REM_EFP_ORDER) != 2)
return;
printf("Compute multipole integrals \n");
INTEGER NB2 = rem_read(REM_NB2);
threading_policy::enable_omp_only();
libqints::dev_omp dev;
dev.init(1024);
threading_policy::pop();
if ((rem_read(REM_USE_LIBQINTS) != 0 && dev.nthreads > 1) || (rem_read(REM_USE_LIBQINTS) > 0)) // && rem_read(REM_EFP_PAIRWISE) == 0)
{
update_wf_qints(h, code);
return;
}
size_t n_mult;
check_fail(efp_get_multipole_count(impl_->efp, &n_mult));
double *xyz_mult = new double[n_mult * 3];
check_fail(efp_get_multipole_coordinates(impl_->efp, xyz_mult));
double *mult = new double[n_mult * (1 + 3 + 6 + 10)];
check_fail(efp_get_multipole_values(impl_->efp, mult));
// size_t n_frag;
// check_fail(efp_get_frag_count(impl_->efp, &n_frag));
size_t n_atoms = 0;
for (size_t i = 0; i < n_frag; i++) {
size_t nat;
check_fail(efp_get_frag_atom_count(impl_->efp, i, &nat));
n_atoms += nat;
}
double *z_ptr, *xyz_ptr, *ai_screen_ptr, *ai_screen_ptr2;
INTEGER n_charges = n_atoms + n_mult;
double *z_c = new double[n_charges];
double *xyz_c = new double[3 * n_charges];
double *ai_screen = new double[n_charges];
memset(ai_screen, 0, n_charges * sizeof(double));
for (size_t i = 0; i < n_mult; i++) {
z_c[i] = mult[i * 20];
xyz_c[3 * i + 0] = xyz_mult[3 * i + 0];
xyz_c[3 * i + 1] = xyz_mult[3 * i + 1];
xyz_c[3 * i + 2] = xyz_mult[3 * i + 2];
}
z_ptr = z_c + n_mult;
xyz_ptr = xyz_c + n_mult * 3;
ai_screen_ptr = ai_screen;
ai_screen_ptr2 = ai_screen + n_mult;
for (size_t i = 0; i < n_frag; i++) {
size_t nat, nfragmult;
check_fail(efp_get_frag_atom_count(impl_->efp, i, &nat));
struct efp_atom *atoms = new struct efp_atom[nat];
check_fail(efp_get_frag_atoms(impl_->efp, i, nat, atoms));
check_fail(efp_get_frag_multipole_count(impl_->efp, i,
&nfragmult));
if (rem_read(REM_EFP_QM_ELEC_DAMP) != 0) {
check_fail(efp_get_ai_screen(impl_->efp, i,
ai_screen_ptr));
}
for (size_t j = 0; j < nat; j++) {
*z_ptr++ = atoms[j].znuc;
*xyz_ptr++ = atoms[j].x;
*xyz_ptr++ = atoms[j].y;
*xyz_ptr++ = atoms[j].z;
}
ai_screen_ptr += nfragmult;
delete[] atoms;
}
// charges
xyz_ptr = xyz_c;
for (size_t j1 = 0; j1 < n_charges; j1++, xyz_ptr += 3) {
double damp = ai_screen[j1];
//that should only compute integrals for the first point
MakeFld(Z, xyz_ptr, LXmax, S2.code(), S2, 0.0);
for (int i = 0; i < NB2; i++) {
V[i] -= Z[i] * z_c[j1];
}
if (damp > 1.0e-6) {
MakeFld(Z, xyz_ptr, LXmax, S2.code(), S2, damp);
for (int i = 0; i < NB2; i++) {
V[i] += Z[i] * z_c[j1];
}
}
}
QFree(Z);
// dipoles, quadrupoles, octupoles
LXmax = 3;
Kmax = LFuncC(0, LXmax);
Z = QAllocDouble(Kmax * NB2car);
//find quadrupoles indices in Z array
int nxx, nyy, nzz, nxy, nxz, nyz;
KonL2K(&nxx, 2, 0, 0);
KonL2K(&nyy, 0, 2, 0);
KonL2K(&nzz, 0, 0, 2);
KonL2K(&nxy, 1, 1, 0);
KonL2K(&nxz, 1, 0, 1);
KonL2K(&nyz, 0, 1, 1);
nxx--; nyy--; nzz--; nxy--; nxz--; nyz--;
//find ocupole indices in Z array
int nxxx, nyyy, nzzz, nxxy, nxxz, nxyy, nyyz, nxzz, nyzz, nxyz;
KonL2K(&nxxx, 3, 0, 0);
KonL2K(&nyyy, 0, 3, 0);
KonL2K(&nzzz, 0, 0, 3);
KonL2K(&nxxy, 2, 1, 0);
KonL2K(&nxxz, 2, 0, 1);
KonL2K(&nxyy, 1, 2, 0);
KonL2K(&nyyz, 0, 2, 1);
KonL2K(&nxzz, 1, 0, 2);
KonL2K(&nyzz, 0, 1, 2);
KonL2K(&nxyz, 1, 1, 1);
nxxx--;nyyy--;nzzz--;nxxy--;nxxz--;
nxyy--;nyyz--;nxzz--;nyzz--;nxyz--;
z_ptr = mult, xyz_ptr = xyz_mult;
for (size_t i1 = 0; i1 < n_mult; i1++, z_ptr += 20, xyz_ptr += 3) {
//that should only compute integrals for the first point
MakeFld(Z, xyz_ptr, LXmax, S2.code(), S2, 0);
for (int i = 0; i < NB2; i++) {
//dipole
V[i] -= Z[i+1*NB2car]*z_ptr[1] +
Z[i+2*NB2car]*z_ptr[2] +
Z[i+3*NB2car]*z_ptr[3];
//quadrupole
V[i] -= ( Z[i+nxx*NB2car]*z_ptr[4]
+ Z[i+nyy*NB2car]*z_ptr[5]