Merge pull request #1257 from tomspur/cclambda_classes

ENH: CCLambdaWfn inherits from CCEnergyWfn
psi4 · Sep 25, 2018 · d9afbac · d9afbac
2 parents 462dfac + fc4dc36
commit d9afbac
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Showing 16 changed files with 63 additions and 48 deletions.
diff --git a/psi4/src/psi4/ccenergy/ccenergy.cc b/psi4/src/psi4/ccenergy/ccenergy.cc
@@ -92,8 +92,6 @@ double CCEnergyWavefunction::compute_energy() {
     double **geom, *zvals, value;
     FILE *efile;
     int **cachelist, *cachefiles;
-    dpdfile2 t1;
-    dpdbuf4 t2;
     double *emp2_aa, *emp2_ab, *ecc_aa, *ecc_ab, tval;
 
     moinfo_.iter = 0;

diff --git a/psi4/src/psi4/cclambda/L2.cc b/psi4/src/psi4/cclambda/L2.cc
@@ -32,6 +32,7 @@
 */
 #include <cstdio>
 #include "psi4/libdpd/dpd.h"
+#include "psi4/cclambda/cclambda.h"
 #include "MOInfo.h"
 #include "Params.h"
 #define EXTERN
@@ -57,9 +58,8 @@ void GmiL2(int L_irr);
 void dijabL2(int L_irr);
 
 void BL2_AO(int L_irr);
-void status(const char *, std::string);
 
-void L2_build(struct L_Params L_params) {
+void CCLambdaWavefunction::L2_build(struct L_Params L_params) {
   dpdbuf4 L2;
   int L_irr;
   L_irr = L_params.irrep;

diff --git a/psi4/src/psi4/cclambda/cache.cc b/psi4/src/psi4/cclambda/cache.cc
@@ -35,6 +35,7 @@
 #include "psi4/libciomr/libciomr.h"
 #include "psi4/psifiles.h"
 #include "psi4/libpsi4util/exception.h"
+#include "psi4/cclambda/cclambda.h"
 
 namespace psi {
 extern FILE* outfile;
@@ -54,7 +55,7 @@ void cache_iajb_uhf(int **cachelist);
 void cache_ijka_uhf(int **cachelist);
 void cache_ijkl_uhf(int **cachelist);
 
-int **cacheprep_uhf(int level, int *cachefiles)
+int **CCLambdaWavefunction::cacheprep_uhf(int level, int *cachefiles)
 {
   int **cachelist;
 
@@ -120,7 +121,7 @@ int **cacheprep_uhf(int level, int *cachefiles)
    }
 }
 
-int **cacheprep_rhf(int level, int *cachefiles)
+int **CCLambdaWavefunction::cacheprep_rhf(int level, int *cachefiles)
 {
   int **cachelist;
 
@@ -745,12 +746,12 @@ void cache_ijkl_uhf(int **cachelist)
   cachelist[23][23] = 1;
 }
 
-void cachedone_uhf(int **cachelist)
+void CCLambdaWavefunction::cachedone_uhf(int **cachelist)
 {
   free_int_matrix(cachelist);
 }
 
-void cachedone_rhf(int **cachelist)
+void CCLambdaWavefunction::cachedone_rhf(int **cachelist)
 {
   free_int_matrix(cachelist);
 }

diff --git a/psi4/src/psi4/cclambda/cc2_L2.cc b/psi4/src/psi4/cclambda/cc2_L2.cc
@@ -32,6 +32,7 @@
 */
 #include <cstdio>
 #include "psi4/libdpd/dpd.h"
+#include "psi4/cclambda/cclambda.h"
 #include "MOInfo.h"
 #include "Params.h"
 #define EXTERN
@@ -50,9 +51,8 @@ void L1FL2(int L_irr);
 void dijabL2(int L_irr);
 
 void BL2_AO(int L_irr);
-void status(const char *, std::string );
 
-void cc2_L2_build(struct L_Params L_params) {
+void CCLambdaWavefunction::cc2_L2_build(struct L_Params L_params) {
   int L_irr;
   L_irr = L_params.irrep;
 

diff --git a/psi4/src/psi4/cclambda/cclambda.cc b/psi4/src/psi4/cclambda/cclambda.cc
@@ -49,6 +49,7 @@
 #include "psi4/libqt/qt.h"
 #include "psi4/psi4-dec.h"
 #include "psi4/libmints/wavefunction.h"
+#include "psi4/libmints/matrix.h"
 
 #include <cstdio>
 #include <cstdlib>
@@ -57,29 +58,14 @@
 
 namespace psi { namespace cclambda {
 
-void init_io(void);
-void title(void);
-void get_moinfo(std::shared_ptr<Wavefunction> wfn);
-void get_params(Options& options);
-void cleanup(void);
-void init_amps(struct L_Params L_params);
 double pseudoenergy(struct L_Params L_params);
-void exit_io(void);
 void G_build(int L_irr);
 void L1_build(struct L_Params L_params);
 void L2_build(struct L_Params L_params);
 void sort_amps(int L_irr);
 void Lsave(int L_irr);
 void Lnorm(struct L_Params L_params);
 void Lmag(void);
-void update(void);
-int converged(int L_irr);
-void diis(int iter, int L_irr);
-int **cacheprep_rhf(int level, int *cachefiles);
-int **cacheprep_uhf(int level, int *cachefiles);
-void cachedone_rhf(int **cachelist);
-void cachedone_uhf(int **cachelist);
-void denom(struct L_Params);
 void overlap(int L_irr);
 void overlap_LAMPS(struct L_Params L_params);
 void Lsave_index(struct L_Params L_params);
@@ -91,7 +77,6 @@ void c_clean(dpdfile2 *LIA, dpdfile2 *Lia, dpdbuf4 *LIJAB, dpdbuf4 *Lijab, dpdbu
 void L_clean(struct L_Params pL_params);
 void zeta_norm(struct L_Params pL_params);
 void spinad_amps(void);
-void status(const char *, std::string);
 void hbar_extra(void);
 void ortho_Rs(struct L_Params *pL_params, int current_L);
 
@@ -105,9 +90,6 @@ void cc3_t3x(void);
 void cc3_l3l2(void);
 void cc3_l3l1(void);
 
-void local_init(void);
-void local_done(void);
-
 }} //namespace psi::cclambda
 
 // Forward declaration to call cctriples
@@ -119,9 +101,8 @@ namespace psi { namespace cclambda {
 
 CCLambdaWavefunction::CCLambdaWavefunction(std::shared_ptr<Wavefunction>
 reference_wavefunction, Options &options)
-    : Wavefunction(options)
+    : CCEnergyWavefunction(reference_wavefunction, options)
 {
-    set_reference_wavefunction(reference_wavefunction);
     psio_ = _default_psio_lib_;
     init();
 }
@@ -141,7 +122,6 @@ double CCLambdaWavefunction::compute_energy()
     energy_ = 0.0;
     int done=0, i, root_L_irr;
     int **cachelist, *cachefiles;
-    dpdfile2 L1;
 
     init_io();
     title();
@@ -299,6 +279,7 @@ double CCLambdaWavefunction::compute_energy()
           }
           Lsave_index(pL_params[i]); /* save Ls with indices in LAMPS */
           Lamp_write(pL_params[i]); /* write out largest  Ls */
+
       /* sort_amps(); to be done by later functions */
           outfile->Printf( "\n\tIterations converged.\n");
 
@@ -357,7 +338,7 @@ double CCLambdaWavefunction::compute_energy()
 }
 
 // must be fixed with options later for excited states
-void init_io(void)
+void CCLambdaWavefunction::init_io(void)
 {
   int i, num_unparsed;
   char *lbl, *argv_unparsed[100];
@@ -382,7 +363,7 @@ void init_io(void)
   for(i=PSIF_CC_MIN; i <= PSIF_CC_MAX; i++) psio_open(i,1);
 }
 
-void title(void)
+void CCLambdaWavefunction::title(void)
 {
   outfile->Printf( "\n");
   outfile->Printf( "\t\t\t**************************\n");
@@ -391,7 +372,7 @@ void title(void)
   outfile->Printf( "\n");
 }
 
-void exit_io(void)
+void CCLambdaWavefunction::exit_io(void)
 {
   int i;
 

diff --git a/psi4/src/psi4/cclambda/cclambda.h b/psi4/src/psi4/cclambda/cclambda.h
@@ -30,6 +30,7 @@
 #define CCLAMBDA_H
 
 #include "psi4/libmints/wavefunction.h"
+#include "psi4/ccenergy/ccwave.h"
 
 namespace psi {
 class Wavefunction;
@@ -38,7 +39,7 @@ class Options;
 
 namespace psi { namespace cclambda {
 
-class CCLambdaWavefunction : public Wavefunction
+class CCLambdaWavefunction final : public psi::ccenergy::CCEnergyWavefunction
 {
 public:
     CCLambdaWavefunction(std::shared_ptr<Wavefunction> reference_wavefunction, Options &options);
@@ -48,6 +49,29 @@ class CCLambdaWavefunction : public Wavefunction
 
 private:
     void init();
+    void init_io();
+    void init_amps(struct L_Params);
+    int **cacheprep_uhf(int level, int *cachefiles);
+    int **cacheprep_rhf(int level, int *cachefiles);
+    void cachedone_rhf(int **cachelist);
+    void cachedone_uhf(int **cachelist);
+    void cleanup();
+    void denom(struct L_Params);
+    void get_params(psi::Options&);
+    void local_init();
+    void local_done();
+    void exit_io();
+    void title();
+    void get_moinfo(std::shared_ptr<psi::Wavefunction> wfn);
+
+    int converged(int);
+    void diis(int, int);
+    void sort_amps(int);
+    void status(const char*, std::string);
+    void update();
+
+    void cc2_L2_build(struct L_Params);
+    void L2_build(struct L_Params);
 };
 
 }}

diff --git a/psi4/src/psi4/cclambda/converged.cc b/psi4/src/psi4/cclambda/converged.cc
@@ -34,14 +34,15 @@
 #include <cmath>
 #include "psi4/libdpd/dpd.h"
 #include "psi4/libqt/qt.h"
+#include "psi4/cclambda/cclambda.h"
 #include "MOInfo.h"
 #include "Params.h"
 #define EXTERN
 #include "globals.h"
 
 namespace psi { namespace cclambda {
 
-int converged(int L_irr)
+int CCLambdaWavefunction::converged(int L_irr)
 {
   int row,col,h,nirreps;
   double rms=0.0;

diff --git a/psi4/src/psi4/cclambda/denom.cc b/psi4/src/psi4/cclambda/denom.cc
@@ -33,6 +33,7 @@
 #include <cstdio>
 #include <cstring>
 #include "psi4/libdpd/dpd.h"
+#include "psi4/cclambda/cclambda.h"
 #include "MOInfo.h"
 #include "Params.h"
 #define EXTERN
@@ -44,7 +45,7 @@ void denom_rhf(struct L_Params);
 void denom_rohf(struct L_Params);
 void denom_uhf(struct L_Params);
 
-void denom(struct L_Params L_params) {
+void CCLambdaWavefunction::denom(struct L_Params L_params) {
   if(params.ref == 0) denom_rhf(L_params);
   else if(params.ref == 1) denom_rohf(L_params);
   else if(params.ref == 2) denom_uhf(L_params);

diff --git a/psi4/src/psi4/cclambda/diis.cc b/psi4/src/psi4/cclambda/diis.cc
@@ -38,6 +38,7 @@
 #include "psi4/libdpd/dpd.h"
 #include "psi4/libqt/qt.h"
 #include "psi4/libpsi4util/exception.h"
+#include "psi4/cclambda/cclambda.h"
 #include "psi4/psifiles.h"
 #include "MOInfo.h"
 #include "Params.h"
@@ -60,7 +61,7 @@ namespace psi { namespace cclambda {
 ** -TDC  12/22/01
 */
 
-void diis(int iter, int L_irr)
+void CCLambdaWavefunction::diis(int iter, int L_irr)
 {
   int nvector=8;  /* Number of error vectors to keep */
   int h, nirreps;

diff --git a/psi4/src/psi4/cclambda/get_moinfo.cc b/psi4/src/psi4/cclambda/get_moinfo.cc
@@ -38,6 +38,7 @@
 #include "psi4/libmints/wavefunction.h"
 #include "psi4/libmints/basisset.h"
 #include "psi4/libmints/molecule.h"
+#include "psi4/cclambda/cclambda.h"
 #include "MOInfo.h"
 #include "Params.h"
 #define EXTERN
@@ -54,7 +55,7 @@ namespace psi { namespace cclambda {
 ** Modified for UHF references by TDC, June 2002.
 */
 
-void get_moinfo(std::shared_ptr<Wavefunction> wfn)
+void CCLambdaWavefunction::get_moinfo(std::shared_ptr<Wavefunction> wfn)
 {
     int i,j, h, p, q, errcod, nactive, nirreps, sym;
     double ***C, ***Ca, ***Cb;
@@ -241,7 +242,7 @@ void get_moinfo(std::shared_ptr<Wavefunction> wfn)
 }
 
 /* Frees memory allocated in get_moinfo() and dumps some info. */
-void cleanup(void)
+void CCLambdaWavefunction::cleanup(void)
 {
     int i, h;
 

diff --git a/psi4/src/psi4/cclambda/get_params.cc b/psi4/src/psi4/cclambda/get_params.cc
@@ -42,6 +42,7 @@
 #include "psi4/libqt/qt.h"
 #include "psi4/liboptions/liboptions.h"
 #include "psi4/psi4-dec.h"
+#include "psi4/cclambda/cclambda.h"
 
 #include "MOInfo.h"
 #include "Params.h"
@@ -51,7 +52,7 @@
 
 namespace psi { namespace cclambda {
 
-void get_params(Options& options)
+void CCLambdaWavefunction::get_params(Options& options)
 {
   int errcod, iconv,i,j,k,l,prop_sym,prop_root, excited_method=0;
         int *states_per_irrep, prop_all, lambda_and_Ls = 0;

diff --git a/psi4/src/psi4/cclambda/init_amps.cc b/psi4/src/psi4/cclambda/init_amps.cc
@@ -32,14 +32,15 @@
 */
 #include <cstdio>
 #include "psi4/libdpd/dpd.h"
+#include "psi4/cclambda/cclambda.h"
 #include "MOInfo.h"
 #include "Params.h"
 #define EXTERN
 #include "globals.h"
 
 namespace psi { namespace cclambda {
 
-void init_amps(struct L_Params L_params)
+void CCLambdaWavefunction::init_amps(struct L_Params L_params)
 {
   double norm;
   dpdfile2 T1, R1, LIA, Lia, dIA, dia, XIA, Xia;

diff --git a/psi4/src/psi4/cclambda/local.cc b/psi4/src/psi4/cclambda/local.cc
@@ -45,6 +45,7 @@
 #include "MOInfo.h"
 #include "Params.h"
 #include "Local.h"
+#include "psi4/cclambda/cclambda.h"
 #define EXTERN
 #include "globals.h"
 
@@ -64,7 +65,7 @@ namespace psi { namespace cclambda {
 ** TDC, Jan-June 2002
 */
 
-void local_init(void)
+void CCLambdaWavefunction::local_init(void)
 {
   local.nso = moinfo.nso;
   local.nocc = moinfo.occpi[0]; /* active doubly occupied orbitals */
@@ -74,7 +75,7 @@ void local_init(void)
 
 }
 
-void local_done(void)
+void CCLambdaWavefunction::local_done(void)
 {
   outfile->Printf( "\tLocal parameters free.\n");
 }

diff --git a/psi4/src/psi4/cclambda/sort_amps.cc b/psi4/src/psi4/cclambda/sort_amps.cc
@@ -32,14 +32,15 @@
 */
 #include <cstdio>
 #include "psi4/libdpd/dpd.h"
+#include "psi4/cclambda/cclambda.h"
 #include "MOInfo.h"
 #include "Params.h"
 #define EXTERN
 #include "globals.h"
 
 namespace psi { namespace cclambda {
 
-void sort_amps(int L_irr)
+void CCLambdaWavefunction::sort_amps(int L_irr)
 {
   dpdbuf4 L2;