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clang-fmt the cclambda code
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@andysim
andysim committed Sep 25, 2018
1 parent d9afbac commit 33e34c7
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Showing 60 changed files with 13,067 additions and 13,397 deletions.
902 changes: 438 additions & 464 deletions psi4/src/psi4/cclambda/BL2_AO.cc
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235 changes: 115 additions & 120 deletions psi4/src/psi4/cclambda/DL2.cc
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Expand Up @@ -38,134 +38,129 @@
#define EXTERN
#include "globals.h"

namespace psi { namespace cclambda {
namespace psi {
namespace cclambda {

void DL2(struct L_Params L_params)
{
dpdbuf4 D, Dold, X2;
int L_irr;
L_irr = L_params.irrep;
void DL2(struct L_Params L_params) {
dpdbuf4 D, Dold, X2;
int L_irr;
L_irr = L_params.irrep;

if (L_params.ground) {
/* RHS = <ij||ab> */
if(params.ref == 0) { /** RHF **/
global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
global_dpd_->buf4_copy(&D, PSIF_CC_LAMBDA, "New LIjAb");
global_dpd_->buf4_close(&D);
// Add T3 contribution to CCSD(T) lambda equations
if(params.wfn == "CCSD_T") {
global_dpd_->buf4_init(&D, PSIF_CC_MISC, 0, 0, 5, 0, 5, 0, "SIjAb(T)");
global_dpd_->buf4_init(&X2, PSIF_CC_LAMBDA, 0, 0, 5, 0, 5, 0, "New LIjAb");
global_dpd_->buf4_axpy(&D, &X2, 1.0);
global_dpd_->buf4_close(&X2);
if (L_params.ground) {
/* RHS = <ij||ab> */
if (params.ref == 0) { /** RHF **/
global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
global_dpd_->buf4_copy(&D, PSIF_CC_LAMBDA, "New LIjAb");
global_dpd_->buf4_close(&D);
// Add T3 contribution to CCSD(T) lambda equations
if (params.wfn == "CCSD_T") {
global_dpd_->buf4_init(&D, PSIF_CC_MISC, 0, 0, 5, 0, 5, 0, "SIjAb(T)");
global_dpd_->buf4_init(&X2, PSIF_CC_LAMBDA, 0, 0, 5, 0, 5, 0, "New LIjAb");
global_dpd_->buf4_axpy(&D, &X2, 1.0);
global_dpd_->buf4_close(&X2);
global_dpd_->buf4_close(&D);
}
} else if (params.ref == 1) { /** ROHF **/
global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 2, 7, 2, 7, 0, "D <ij||ab> (i>j,a>b)");
global_dpd_->buf4_copy(&D, PSIF_CC_LAMBDA, "New LIJAB");
global_dpd_->buf4_copy(&D, PSIF_CC_LAMBDA, "New Lijab");
global_dpd_->buf4_close(&D);
}
}
else if(params.ref == 1) { /** ROHF **/
global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 2, 7, 2, 7, 0, "D <ij||ab> (i>j,a>b)");
global_dpd_->buf4_copy(&D, PSIF_CC_LAMBDA, "New LIJAB");
global_dpd_->buf4_copy(&D, PSIF_CC_LAMBDA, "New Lijab");
global_dpd_->buf4_close(&D);

global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
global_dpd_->buf4_copy(&D, PSIF_CC_LAMBDA, "New LIjAb");
global_dpd_->buf4_close(&D);
}
else if(params.ref == 2) { /** UHF **/
global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 2, 7, 2, 7, 0, "D <IJ||AB> (I>J,A>B)");
global_dpd_->buf4_copy(&D, PSIF_CC_LAMBDA, "New LIJAB");
global_dpd_->buf4_close(&D);
global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
global_dpd_->buf4_copy(&D, PSIF_CC_LAMBDA, "New LIjAb");
global_dpd_->buf4_close(&D);
} else if (params.ref == 2) { /** UHF **/
global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 2, 7, 2, 7, 0, "D <IJ||AB> (I>J,A>B)");
global_dpd_->buf4_copy(&D, PSIF_CC_LAMBDA, "New LIJAB");
global_dpd_->buf4_close(&D);

global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 12, 17, 12, 17, 0, "D <ij||ab> (i>j,a>b)");
global_dpd_->buf4_copy(&D, PSIF_CC_LAMBDA, "New Lijab");
global_dpd_->buf4_close(&D);
global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 12, 17, 12, 17, 0, "D <ij||ab> (i>j,a>b)");
global_dpd_->buf4_copy(&D, PSIF_CC_LAMBDA, "New Lijab");
global_dpd_->buf4_close(&D);

global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 22, 28, 22, 28, 0, "D <Ij|Ab>");
global_dpd_->buf4_copy(&D, PSIF_CC_LAMBDA, "New LIjAb");
global_dpd_->buf4_close(&D);
global_dpd_->buf4_init(&D, PSIF_CC_DINTS, 0, 22, 28, 22, 28, 0, "D <Ij|Ab>");
global_dpd_->buf4_copy(&D, PSIF_CC_LAMBDA, "New LIjAb");
global_dpd_->buf4_close(&D);

/* If CCSD(T) gradient, add T3 contributions */
if(params.wfn == "CCSD_T") {
global_dpd_->buf4_init(&D, PSIF_CC_MISC, 0, 2, 7, 2, 7, 0, "SIJAB");
global_dpd_->buf4_init(&X2, PSIF_CC_LAMBDA, 0, 2, 7, 2, 7, 0, "New LIJAB");
global_dpd_->buf4_axpy(&D, &X2, 1);
global_dpd_->buf4_close(&X2);
global_dpd_->buf4_close(&D);
/* If CCSD(T) gradient, add T3 contributions */
if (params.wfn == "CCSD_T") {
global_dpd_->buf4_init(&D, PSIF_CC_MISC, 0, 2, 7, 2, 7, 0, "SIJAB");
global_dpd_->buf4_init(&X2, PSIF_CC_LAMBDA, 0, 2, 7, 2, 7, 0, "New LIJAB");
global_dpd_->buf4_axpy(&D, &X2, 1);
global_dpd_->buf4_close(&X2);
global_dpd_->buf4_close(&D);

global_dpd_->buf4_init(&D, PSIF_CC_MISC, 0, 12, 17, 12, 17, 0, "Sijab");
global_dpd_->buf4_init(&X2, PSIF_CC_LAMBDA, 0, 12, 17, 12, 17, 0, "New Lijab");
global_dpd_->buf4_axpy(&D, &X2, 1);
global_dpd_->buf4_close(&X2);
global_dpd_->buf4_close(&D);
global_dpd_->buf4_init(&D, PSIF_CC_MISC, 0, 12, 17, 12, 17, 0, "Sijab");
global_dpd_->buf4_init(&X2, PSIF_CC_LAMBDA, 0, 12, 17, 12, 17, 0, "New Lijab");
global_dpd_->buf4_axpy(&D, &X2, 1);
global_dpd_->buf4_close(&X2);
global_dpd_->buf4_close(&D);

global_dpd_->buf4_init(&D, PSIF_CC_MISC, 0, 22, 28, 22, 28, 0, "SIjAb");
global_dpd_->buf4_init(&X2, PSIF_CC_LAMBDA, 0, 22, 28, 22, 28, 0, "New LIjAb");
global_dpd_->buf4_axpy(&D, &X2, 1);
global_dpd_->buf4_close(&X2);
global_dpd_->buf4_close(&D);
}
}
}
/* excited state - no inhomogeneous term, first term is E*L */
else if (!params.zeta) {
if (params.ref == 0) { /* RHF */
global_dpd_->buf4_init(&D, PSIF_CC_LAMBDA, L_irr, 0, 5, 0, 5, 0, "New LIjAb");
global_dpd_->buf4_init(&Dold, PSIF_CC_LAMBDA, L_irr, 0, 5, 0, 5, 0, "LIjAb");
global_dpd_->buf4_axpy(&Dold, &D, -1.0 * L_params.cceom_energy);
global_dpd_->buf4_close(&Dold);
global_dpd_->buf4_close(&D);
}
else if (params.ref == 1 ) { /* ROHF */
global_dpd_->buf4_init(&D, PSIF_CC_LAMBDA, L_irr, 2, 7, 2, 7, 0, "New LIJAB");
global_dpd_->buf4_init(&Dold, PSIF_CC_LAMBDA, L_irr, 2, 7, 2, 7, 0, "LIJAB");
global_dpd_->buf4_axpy(&Dold, &D, -1.0 * L_params.cceom_energy);
global_dpd_->buf4_close(&Dold);
global_dpd_->buf4_close(&D);
global_dpd_->buf4_init(&D, PSIF_CC_LAMBDA, L_irr, 2, 7, 2, 7, 0, "New Lijab");
global_dpd_->buf4_init(&Dold, PSIF_CC_LAMBDA, L_irr, 2, 7, 2, 7, 0, "Lijab");
global_dpd_->buf4_axpy(&Dold, &D, -1.0 * L_params.cceom_energy);
global_dpd_->buf4_close(&Dold);
global_dpd_->buf4_close(&D);
global_dpd_->buf4_init(&D, PSIF_CC_LAMBDA, L_irr, 0, 5, 0, 5, 0, "New LIjAb");
global_dpd_->buf4_init(&Dold, PSIF_CC_LAMBDA, L_irr, 0, 5, 0, 5, 0, "LIjAb");
global_dpd_->buf4_axpy(&Dold, &D, -1.0 * L_params.cceom_energy);
global_dpd_->buf4_close(&Dold);
global_dpd_->buf4_close(&D);
}
else { /** UHF **/
/* do nothing - TDC did not change to increments for the UHF case */
}
}
/* solving zeta equations, homogeneous term is Xi, zero out files */
else {
if (params.ref == 0) { /* RHF */
global_dpd_->buf4_init(&X2, PSIF_EOM_XI, L_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->buf4_copy(&X2, PSIF_CC_LAMBDA, "New LIjAb");
global_dpd_->buf4_close(&X2);
}
else if (params.ref == 1 ) { /* ROHF */
global_dpd_->buf4_init(&X2, PSIF_EOM_XI, L_irr, 2, 7, 2, 7, 0, "XIJAB");
global_dpd_->buf4_copy(&X2, PSIF_CC_LAMBDA, "New LIJAB");
global_dpd_->buf4_close(&X2);
global_dpd_->buf4_init(&X2, PSIF_EOM_XI, L_irr, 2, 7, 2, 7, 0, "Xijab");
global_dpd_->buf4_copy(&X2, PSIF_CC_LAMBDA, "New Lijab");
global_dpd_->buf4_close(&X2);
global_dpd_->buf4_init(&X2, PSIF_EOM_XI, L_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->buf4_copy(&X2, PSIF_CC_LAMBDA, "New LIjAb");
global_dpd_->buf4_close(&X2);
}
else { /** UHF **/
global_dpd_->buf4_init(&X2, PSIF_EOM_XI, L_irr, 2, 7, 2, 7, 0, "XIJAB");
global_dpd_->buf4_copy(&X2, PSIF_CC_LAMBDA, "New LIJAB");
global_dpd_->buf4_close(&X2);
global_dpd_->buf4_init(&X2, PSIF_EOM_XI, L_irr, 12, 17, 12, 17, 0, "Xijab");
global_dpd_->buf4_copy(&X2, PSIF_CC_LAMBDA, "New Lijab");
global_dpd_->buf4_close(&X2);
global_dpd_->buf4_init(&X2, PSIF_EOM_XI, L_irr, 22, 28, 22, 28, 0, "XIjAb");
global_dpd_->buf4_copy(&X2, PSIF_CC_LAMBDA, "New LIjAb");
global_dpd_->buf4_close(&X2);
}
}
global_dpd_->buf4_init(&D, PSIF_CC_MISC, 0, 22, 28, 22, 28, 0, "SIjAb");
global_dpd_->buf4_init(&X2, PSIF_CC_LAMBDA, 0, 22, 28, 22, 28, 0, "New LIjAb");
global_dpd_->buf4_axpy(&D, &X2, 1);
global_dpd_->buf4_close(&X2);
global_dpd_->buf4_close(&D);
}
}
}
/* excited state - no inhomogeneous term, first term is E*L */
else if (!params.zeta) {
if (params.ref == 0) { /* RHF */
global_dpd_->buf4_init(&D, PSIF_CC_LAMBDA, L_irr, 0, 5, 0, 5, 0, "New LIjAb");
global_dpd_->buf4_init(&Dold, PSIF_CC_LAMBDA, L_irr, 0, 5, 0, 5, 0, "LIjAb");
global_dpd_->buf4_axpy(&Dold, &D, -1.0 * L_params.cceom_energy);
global_dpd_->buf4_close(&Dold);
global_dpd_->buf4_close(&D);
} else if (params.ref == 1) { /* ROHF */
global_dpd_->buf4_init(&D, PSIF_CC_LAMBDA, L_irr, 2, 7, 2, 7, 0, "New LIJAB");
global_dpd_->buf4_init(&Dold, PSIF_CC_LAMBDA, L_irr, 2, 7, 2, 7, 0, "LIJAB");
global_dpd_->buf4_axpy(&Dold, &D, -1.0 * L_params.cceom_energy);
global_dpd_->buf4_close(&Dold);
global_dpd_->buf4_close(&D);
global_dpd_->buf4_init(&D, PSIF_CC_LAMBDA, L_irr, 2, 7, 2, 7, 0, "New Lijab");
global_dpd_->buf4_init(&Dold, PSIF_CC_LAMBDA, L_irr, 2, 7, 2, 7, 0, "Lijab");
global_dpd_->buf4_axpy(&Dold, &D, -1.0 * L_params.cceom_energy);
global_dpd_->buf4_close(&Dold);
global_dpd_->buf4_close(&D);
global_dpd_->buf4_init(&D, PSIF_CC_LAMBDA, L_irr, 0, 5, 0, 5, 0, "New LIjAb");
global_dpd_->buf4_init(&Dold, PSIF_CC_LAMBDA, L_irr, 0, 5, 0, 5, 0, "LIjAb");
global_dpd_->buf4_axpy(&Dold, &D, -1.0 * L_params.cceom_energy);
global_dpd_->buf4_close(&Dold);
global_dpd_->buf4_close(&D);
} else { /** UHF **/
/* do nothing - TDC did not change to increments for the UHF case */
}
}
/* solving zeta equations, homogeneous term is Xi, zero out files */
else {
if (params.ref == 0) { /* RHF */
global_dpd_->buf4_init(&X2, PSIF_EOM_XI, L_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->buf4_copy(&X2, PSIF_CC_LAMBDA, "New LIjAb");
global_dpd_->buf4_close(&X2);
} else if (params.ref == 1) { /* ROHF */
global_dpd_->buf4_init(&X2, PSIF_EOM_XI, L_irr, 2, 7, 2, 7, 0, "XIJAB");
global_dpd_->buf4_copy(&X2, PSIF_CC_LAMBDA, "New LIJAB");
global_dpd_->buf4_close(&X2);
global_dpd_->buf4_init(&X2, PSIF_EOM_XI, L_irr, 2, 7, 2, 7, 0, "Xijab");
global_dpd_->buf4_copy(&X2, PSIF_CC_LAMBDA, "New Lijab");
global_dpd_->buf4_close(&X2);
global_dpd_->buf4_init(&X2, PSIF_EOM_XI, L_irr, 0, 5, 0, 5, 0, "XIjAb");
global_dpd_->buf4_copy(&X2, PSIF_CC_LAMBDA, "New LIjAb");
global_dpd_->buf4_close(&X2);
} else { /** UHF **/
global_dpd_->buf4_init(&X2, PSIF_EOM_XI, L_irr, 2, 7, 2, 7, 0, "XIJAB");
global_dpd_->buf4_copy(&X2, PSIF_CC_LAMBDA, "New LIJAB");
global_dpd_->buf4_close(&X2);
global_dpd_->buf4_init(&X2, PSIF_EOM_XI, L_irr, 12, 17, 12, 17, 0, "Xijab");
global_dpd_->buf4_copy(&X2, PSIF_CC_LAMBDA, "New Lijab");
global_dpd_->buf4_close(&X2);
global_dpd_->buf4_init(&X2, PSIF_EOM_XI, L_irr, 22, 28, 22, 28, 0, "XIjAb");
global_dpd_->buf4_copy(&X2, PSIF_CC_LAMBDA, "New LIjAb");
global_dpd_->buf4_close(&X2);
}
}
}

}} // namespace psi::cclambda
} // namespace cclambda
} // namespace psi

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