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Adjusted spacing of DE column

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PeterKraus committed Sep 7, 2018
1 parent f7c1a59 commit 1e960da294a2a78f4a89a5df983deb69ab8899e8
@@ -95,7 +95,7 @@ void DFOCC::ccd_iterations() {
}
// print
outfile->Printf(" %3d %12.10f %12.10f %12.2e \n", itr_occ, Ecorr, DE, rms_t2);
outfile->Printf(" %3d %13.10f %13.10f %12.2e \n", itr_occ, Ecorr, DE, rms_t2);
if (itr_occ >= cc_maxiter) {
conver = 0; // means iterations were NOT converged
@@ -95,7 +95,7 @@ void DFOCC::ccd_iterations_low() {
}
// print
outfile->Printf(" %3d %12.10f %12.10f %12.2e \n", itr_occ, Ecorr, DE, rms_t2);
outfile->Printf(" %3d %13.10f %13.10f %12.2e \n", itr_occ, Ecorr, DE, rms_t2);
if (itr_occ >= cc_maxiter) {
conver = 0; // means iterations were NOT converged
@@ -135,7 +135,7 @@ void DFOCC::ccdl_iterations() {
}
// print
outfile->Printf(" %3d %12.10f %12.10f %12.2e \n", itr_occ, EcorrL, DE, rms_t2);
outfile->Printf(" %3d %13.10f %13.10f %12.2e \n", itr_occ, EcorrL, DE, rms_t2);
if (itr_occ >= cc_maxiter) {
conver = 0; // means iterations were NOT converged
@@ -106,7 +106,7 @@ void DFOCC::ccsd_iterations() {
}
// print
outfile->Printf(" %3d %12.10f %12.10f %12.2e %12.2e \n", itr_occ, Ecorr, DE, rms_t2, rms_t1);
outfile->Printf(" %3d %13.10f %13.10f %12.2e %12.2e \n", itr_occ, Ecorr, DE, rms_t2, rms_t1);
if (itr_occ >= cc_maxiter) {
conver = 0; // means iterations were NOT converged
@@ -106,7 +106,7 @@ void DFOCC::ccsd_iterations_low() {
}
// print
outfile->Printf(" %3d %12.10f %12.10f %12.2e %12.2e \n", itr_occ, Ecorr, DE, rms_t2, rms_t1);
outfile->Printf(" %3d %13.10f %13.10f %12.2e %12.2e \n", itr_occ, Ecorr, DE, rms_t2, rms_t1);
if (itr_occ >= cc_maxiter) {
conver = 0; // means iterations were NOT converged
@@ -159,7 +159,7 @@ void DFOCC::ccsdl_iterations() {
}
// print
outfile->Printf(" %3d %12.10f %12.10f %12.2e %12.2e \n", itr_occ, EcorrL, DE, rms_t2,
outfile->Printf(" %3d %13.10f %13.10f %12.2e %12.2e \n", itr_occ, EcorrL, DE, rms_t2,
rms_t1);
if (itr_occ >= cc_maxiter) {
@@ -102,7 +102,7 @@ void DFOCC::lccd_iterations() {
Elccd_old = Elccd;
// print
outfile->Printf(" %3d %12.10f %12.10f %12.2e \n", itr_occ, Ecorr, DE, rms_t2);
outfile->Printf(" %3d %13.10f %13.10f %12.2e \n", itr_occ, Ecorr, DE, rms_t2);
if (itr_occ >= cc_maxiter) {
conver = 0; // means iterations were NOT converged

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