int main()
{
size_t NElec = 10;
size_t NOcc = NElec / 2;
size_t NBasis = 26;
size_t M = idx4(NBasis, NBasis, NBasis, NBasis);
size_t i, j, k, l;
double val;
size_t mu, nu, lam, sig;
FILE *enuc_file;
enuc_file = fopen("h2o_dzp_enuc.dat", "r");
double Vnn;
fscanf(enuc_file, "%lf", &Vnn);
fclose(enuc_file);
printf("Nuclear repulsion energy = %12f\n", Vnn);
arma::mat S(NBasis, NBasis);
arma::mat T(NBasis, NBasis);
arma::mat V(NBasis, NBasis);
arma::mat H(NBasis, NBasis);
arma::mat F(NBasis, NBasis, arma::fill::zeros);
arma::mat F_prime(NBasis, NBasis, arma::fill::zeros);
arma::mat D(NBasis, NBasis, arma::fill::zeros);
arma::mat D_old(NBasis, NBasis, arma::fill::zeros);
arma::mat C(NBasis, NBasis);
arma::vec eps_vec(NBasis);
arma::mat C_prime(NBasis, NBasis);
arma::vec Lam_S_vec(NBasis);
arma::mat Lam_S_mat(NBasis, NBasis);
arma::mat L_S(NBasis, NBasis);
FILE *S_file, *T_file, *V_file;
S_file = fopen("h2o_dzp_s.dat", "r");
T_file = fopen("h2o_dzp_t.dat", "r");
V_file = fopen("h2o_dzp_v.dat", "r");
while (fscanf(S_file, "%d %d %lf", &i, &j, &val) != EOF)
S(i-1, j-1) = S(j-1, i-1) = val;
while (fscanf(T_file, "%d %d %lf", &i, &j, &val) != EOF)
T(i-1, j-1) = T(j-1, i-1) = val;
while (fscanf(V_file, "%d %d %lf", &i, &j, &val) != EOF)
V(i-1, j-1) = V(j-1, i-1) = val;
fclose(S_file);
fclose(T_file);
fclose(V_file);
arma::vec ERI = arma::vec(M, arma::fill::zeros);
FILE *ERI_file;
ERI_file = fopen("h2o_dzp_eri.dat", "r");
while (fscanf(ERI_file, "%d %d %d %d %lf", &i, &j, &k, &l, &val) != EOF) {
mu = i-1; nu = j-1; lam = k-1; sig = l-1;
ERI(idx4(mu,nu,lam,sig)) = val;
}
fclose(ERI_file);
double thresh_E = 1.0e-15;
double thresh_D = 1.0e-10;
size_t iteration = 0;
size_t max_iterations = 1024;
double E_total, E_elec_old, E_elec_new, delta_E, rmsd_D;
printf("Overlap Integrals:\n");
print_arma_mat(S);
printf("Kinetic-Energy Integrals:\n");
print_arma_mat(T);
printf("Nuclear Attraction Integrals\n");
print_arma_mat(V);
H = T + V;
printf("Core Hamiltonian:\n");
print_arma_mat(H);
arma::eig_sym(Lam_S_vec, L_S, S);
// What's wrong with this?
// Lam_S_mat = Lam_S_vec * arma::eye<arma::mat>(Lam_S_vec.n_elem, Lam_S_vec.n_elem);
Lam_S_mat = arma::diagmat(Lam_S_vec);
arma::mat Lam_sqrt_inv = arma::sqrt(arma::inv(Lam_S_mat));
arma::mat symm_orthog = L_S * Lam_sqrt_inv * L_S.t();
F_prime = symm_orthog.t() * H * symm_orthog;
arma::eig_sym(eps_vec, C_prime, F_prime);
C = symm_orthog * C_prime;
build_density(D, C, NOcc);
printf("S^-1/2 Matrix:\n");
print_arma_mat(symm_orthog);
printf("Initial F' Matrix:\n");
print_arma_mat(F_prime);
printf("Initial C Matrix:\n");
print_arma_mat(C);
printf("Initial Density Matrix:\n");
print_arma_mat(D);
E_elec_new = calc_elec_energy(D, H, H);
E_total = E_elec_new + Vnn;
delta_E = E_total;
printf(" Iter E(elec) E(tot) Delta(E) RMS(D)\n");
printf("%4d %20.12f %20.12f %20.12f\n",
iteration, E_elec_new, E_total, delta_E);
iteration++;
while (iteration < max_iterations) {
build_fock(F, D, H, ERI);
F_prime = symm_orthog.t() * F * symm_orthog;
arma::eig_sym(eps_vec, C_prime, F_prime);
C = symm_orthog * C_prime;
D_old = D;
build_density(D, C, NOcc);
E_elec_old = E_elec_new;
E_elec_new = calc_elec_energy(D, H, F);
E_total = E_elec_new + Vnn;
if (iteration == 1) {
printf("Fock Matrix:\n");
print_arma_mat(F);
printf("%4d %20.12f %20.12f %20.12f\n",
iteration, E_elec_new, E_total, delta_E);
} else {
printf("%4d %20.12f %20.12f %20.12f %20.12f\n",
iteration, E_elec_new, E_total, delta_E, rmsd_D);
}
delta_E = E_elec_new - E_elec_old;
rmsd_D = rmsd_density(D, D_old);
if (delta_E < thresh_E && rmsd_D < thresh_D) {
printf("Convergence achieved.\n");
break;
}
F = F_prime;
iteration++;
}
arma::mat F_MO = C.t() * F * C;
// Save the TEIs and MO coefficients/energies to disk
// for use in other routines.
H.save("H.mat", arma::arma_ascii);
ERI.save("TEI_AO.mat", arma::arma_ascii);
C.save("C.mat", arma::arma_ascii);
F_MO.save("F_MO.mat", arma::arma_ascii);
return 0;
}
#include "layout.h"
#include "../ergodox.h"
#define BASE 0
#define SYMB 1
#define MDIA 2
LAYOUT(
[BASE] = LAYER(
K(US_SC('=')), K(US_SC('1')), K(US_SC('2')), K(US_SC('3')), K(US_SC('4')), K(US_SC('5')), K(US_SC(L_C('-'))),
K(US_SC(DELETE)), K(US_SC('q')), K(US_SC('w')), K(US_SC('e')), K(US_SC('r')), K(US_SC('t')), L(GOTO, SYMB),
K(US_SC(BKSP)), K(US_SC('a')), K(US_SC('s')), K(US_SC('d')), K(US_SC('f')), K(US_SC('g')),
HTA(K(US_SC(L_SHIFT)), K(US_SC('('))), THA(K(US_SC('z')), K(US_SC(L_CTRL))), K(US_SC('x')), K(US_SC('c')), K(US_SC('v')), K(US_SC('b')), HTA(K(US_SC(L_C(L_S(L_A(L_G(0)))))), K(US_SC('['))),
HTA(L(VISIT, SYMB), K(US_SC('`'))), K(US_SC('\'')), K(US_SC(L_A(L_S(0)))), K(US_SC(LEFT)), K(US_SC(RIGHT)),
HTA(K(US_SC(L_ALT)), K(US_SC(APP))), K(US_SC(L_GUI)),
K(US_SC(HOME)),
K(US_SC(' ')), LEADER_KEY, K(US_SC(END)),
K(US_SC(R_C('='))), K(US_SC('6')), K(US_SC('7')), K(US_SC('8')), K(US_SC('9')), K(US_SC('0')), K(US_SC('-')),
L(GOTO, SYMB), K(US_SC('y')), K(US_SC('u')), K(US_SC('i')), K(US_SC('o')), K(US_SC('p')), K(US_SC('\\')),
K(US_SC('h')), THA(K(US_SC('j')), K(US_SC(R_ALT))), K(US_SC('k')), K(US_SC('l')), THA(K(US_SC(';')), L(VISIT, MDIA)), THA(K(US_SC('\'')), K(US_SC(R_GUI))),
HTA(K(US_SC(R_C(R_S(R_A(0))))), K(US_SC(']'))), K(US_SC('n')), K(US_SC('m')), K(US_SC(',')), K(US_SC('.')), THA(K(US_SC('/')), K(US_SC(R_CTRL))), HTA(K(US_SC(R_SHIFT)), K(US_SC(')'))),
K(US_SC(UP)), K(US_SC(DOWN)), K(US_SC('[')), K(US_SC(']')), HTA(L(VISIT, SYMB), K(US_SC('-'))),
K(US_SC(R_ALT)), HTA(K(US_SC(R_CTRL)), K(US_SC(ESC))),
K(US_SC(PG_UP)),
K(US_SC(PG_DN)), HTA(L(VISIT, SYMB), K(US_SC(TAB))), K(US_SC(ENTER))
),
[SYMB] = LAYER(
NO_ACTION, K(US_SC(F1)), K(US_SC(F2)), K(US_SC(F3)), K(US_SC(F4)), K(US_SC(F5)), NO_ACTION,
NO_ACTION, NO_ACTION, NO_ACTION, NO_ACTION, NO_ACTION, NO_ACTION, L(GOTO, BASE),
NO_ACTION, K(US_SC('1')), K(US_SC('2')), K(US_SC('3')), K(US_SC('4')), K(US_SC('5')),
NO_ACTION, K(US_SC('6')), K(US_SC('7')), K(US_SC('8')), K(US_SC('9')), K(US_SC('0')), NO_ACTION,
