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Triplet seems to be working. Doublet needs work.

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v1j4y 2022-09-14 15:07:34 +02:00
parent bda97b39d6
commit 85db84df23
6 changed files with 82 additions and 33 deletions
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65
src/csf/cfgCI_utils.c
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@ -1,5 +1,6 @@
#include <stdint.h>
#include <stdio.h>
#include <assert.h>
#include "tree_utils.h"
void int_to_bin_digit(int64_t in, int count, int* out)
@ -28,7 +29,7 @@ void getncsfs1(int *inpnsomo, int *inpms, int *outncsfs){
int nsomo = *inpnsomo;
int ms = *inpms;
int nparcoupl = (nsomo + ms)/2;
*outncsfs = binom(nsomo, nparcoupl);
*outncsfs = binom((double)nsomo, (double)nparcoupl);
}
void getncsfs(int NSOMO, int MS, int *outncsfs){
@ -39,8 +40,8 @@ void getncsfs(int NSOMO, int MS, int *outncsfs){
(*outncsfs) = 1;
return;
}
tmpndets = binom(NSOMO, nparcoupl);
(*outncsfs) = round(tmpndets - binom(NSOMO, nparcouplp1));
tmpndets = binom((double)NSOMO, (double)nparcoupl);
(*outncsfs) = round(tmpndets - binom((double)NSOMO, (double)nparcouplp1));
}
#include <stdint.h>
@ -1392,14 +1393,23 @@ void getbftodetfunction(Tree *dettree, int NSOMO, int MS, int *BF1, double *rowv
void convertBFtoDetBasis(int64_t Isomo, int MS, double **bftodetmatrixptr, int *rows, int *cols){
int NSOMO=0;
//printf("before getSetBits Isomo=%ld, NSOMO=%ld\n",Isomo,NSOMO);
getSetBits(Isomo, &NSOMO);
//printf("Isomo=%ld, NSOMO=%ld\n",Isomo,NSOMO);
int ndets = 0;
int NBF = 0;
double dNSOMO = NSOMO*1.0;
//double dNSOMO = NSOMO*1.0;
// MS = alpha_num - beta_num
double nalpha = (NSOMO + MS)/2.0;
int nalpha = (NSOMO + MS)/2;
//printf(" in convertbftodet : MS=%d nalpha=%3.2f\n",MS,nalpha);
ndets = (int)binom(dNSOMO, nalpha);
//ndets = (int)binom(dNSOMO, nalpha);
if(NSOMO > 0){
ndets = (int)binom((double)NSOMO, (double)nalpha);
}
else if(NSOMO == 0){
ndets = 1;
}
else printf("Something is wrong in calcMEdetpair\n");
Tree dettree = (Tree){ .rootNode = NULL, .NBF = -1 };
dettree.rootNode = malloc(sizeof(Node));
@ -1420,16 +1430,6 @@ void convertBFtoDetBasis(int64_t Isomo, int MS, double **bftodetmatrixptr, int *
}
else{
//int addr = -1;
//int inpdet[NSOMO];
//inpdet[0] = 1;
//inpdet[1] = 1;
//inpdet[2] = 1;
//inpdet[3] = 0;
//inpdet[4] = 0;
//inpdet[5] = 0;
//findAddofDetDriver(&dettree, NSOMO, inpdet, &addr);
int detlist[ndets];
getDetlistDriver(&dettree, NSOMO, detlist);
@ -1442,6 +1442,9 @@ void convertBFtoDetBasis(int64_t Isomo, int MS, double **bftodetmatrixptr, int *
generateAllBFs(Isomo, MS, &bftree, &NBF, &NSOMO);
// Initialize transformation matrix
//printf("MS=%d NBF=%d ndets=%d NSOMO=%d\n",MS,NBF,ndets,NSOMO);
assert( NBF > 0);
assert( ndets > 0);
(*bftodetmatrixptr) = malloc(NBF*ndets*sizeof(double));
(*rows) = NBF;
(*cols) = ndets;
@ -1496,9 +1499,10 @@ void convertBFtoDetBasisWithArrayDims(int64_t Isomo, int MS, int rowsmax, int co
getSetBits(Isomo, &NSOMO);
int ndets = 0;
int NBF = 0;
double dNSOMO = NSOMO*1.0;
double nalpha = (NSOMO + MS)/2.0;
ndets = (int)binom(dNSOMO, nalpha);
//double dNSOMO = NSOMO*1.0;
//double nalpha = (NSOMO + MS)/2.0;
int nalpha = (NSOMO + MS)/2;
ndets = (int)binom((double)NSOMO, (double)nalpha);
Tree dettree = (Tree){ .rootNode = NULL, .NBF = -1 };
dettree.rootNode = malloc(sizeof(Node));
@ -1582,6 +1586,7 @@ void getApqIJMatrixDims(int64_t Isomo, int64_t Jsomo, int64_t MS, int32_t *rowso
getncsfs(NSOMOJ, MS, &NBFJ);
(*rowsout) = NBFI;
(*colsout) = NBFJ;
//exit(0);
}
void getApqIJMatrixDriver(int64_t Isomo, int64_t Jsomo, int orbp, int orbq, int64_t MS, int64_t NMO, double **CSFICSFJApqIJptr, int *rowsout, int *colsout){
@ -1700,6 +1705,7 @@ void getApqIJMatrixDriverArrayInp(int64_t Isomo, int64_t Jsomo, int32_t orbp, in
int rowsbftodetI, colsbftodetI;
//printf(" 1Calling convertBFtoDetBasis Isomo=%ld MS=%ld\n",Isomo,MS);
convertBFtoDetBasis(Isomo, MS, &bftodetmatrixI, &rowsbftodetI, &colsbftodetI);
// Fill matrix
@ -1707,7 +1713,14 @@ void getApqIJMatrixDriverArrayInp(int64_t Isomo, int64_t Jsomo, int32_t orbp, in
int colsI = 0;
//getOverlapMatrix(Isomo, MS, &overlapMatrixI, &rowsI, &colsI, &NSOMO);
//printf("Isomo=%ld\n",Isomo);
getOverlapMatrix_withDet(bftodetmatrixI, rowsbftodetI, colsbftodetI, Isomo, MS, &overlapMatrixI, &rowsI, &colsI, &NSOMO);
if(Isomo == 0){
rowsI = 1;
colsI = 1;
}
//printf("Isomo=%ld\n",Isomo);
orthoMatrixI = malloc(rowsI*colsI*sizeof(double));
@ -1719,6 +1732,7 @@ void getApqIJMatrixDriverArrayInp(int64_t Isomo, int64_t Jsomo, int32_t orbp, in
int rowsbftodetJ, colsbftodetJ;
//printf(" 2Calling convertBFtoDetBasis Jsomo=%ld MS=%ld\n",Jsomo,MS);
convertBFtoDetBasis(Jsomo, MS, &bftodetmatrixJ, &rowsbftodetJ, &colsbftodetJ);
int rowsJ = 0;
@ -1726,6 +1740,10 @@ void getApqIJMatrixDriverArrayInp(int64_t Isomo, int64_t Jsomo, int32_t orbp, in
// Fill matrix
//getOverlapMatrix(Jsomo, MS, &overlapMatrixJ, &rowsJ, &colsJ, &NSOMO);
getOverlapMatrix_withDet(bftodetmatrixJ, rowsbftodetJ, colsbftodetJ, Jsomo, MS, &overlapMatrixJ, &rowsJ, &colsJ, &NSOMO);
if(Jsomo == 0){
rowsJ = 1;
colsJ = 1;
}
orthoMatrixJ = malloc(rowsJ*colsJ*sizeof(double));
@ -1743,18 +1761,25 @@ void getApqIJMatrixDriverArrayInp(int64_t Isomo, int64_t Jsomo, int32_t orbp, in
int transA=false;
int transB=false;
//printf("1Calling blas\n");
//printf("rowsA=%d colsA=%d\nrowB=%d colB=%d\n",rowsbftodetI,colsbftodetI,rowsA,colsA);
callBlasMatxMat(bftodetmatrixI, rowsbftodetI, colsbftodetI, ApqIJ, rowsA, colsA, bfIApqIJ, transA, transB);
//printf("done\n");
// now transform I in csf basis
double *CSFIApqIJ = malloc(rowsI*colsA*sizeof(double));
transA = false;
transB = false;
//printf("2Calling blas\n");
//printf("rowsA=%d colsA=%d\nrowB=%d colB=%d\n",rowsI,colsI,colsI,colsA);
callBlasMatxMat(orthoMatrixI, rowsI, colsI, bfIApqIJ, colsI, colsA, CSFIApqIJ, transA, transB);
// now transform J in BF basis
double *CSFIbfJApqIJ = malloc(rowsI*rowsbftodetJ*sizeof(double));
transA = false;
transB = true;
//printf("3Calling blas\n");
//printf("rowsA=%d colsA=%d\nrowB=%d colB=%d\n",rowsI,colsA,rowsbftodetJ,colsbftodetJ);
callBlasMatxMat(CSFIApqIJ, rowsI, colsA, bftodetmatrixJ, rowsbftodetJ, colsbftodetJ, CSFIbfJApqIJ, transA, transB);
// now transform J in CSF basis
@ -1765,6 +1790,8 @@ void getApqIJMatrixDriverArrayInp(int64_t Isomo, int64_t Jsomo, int32_t orbp, in
double *tmpCSFICSFJApqIJ = malloc(rowsI*rowsJ*sizeof(double));
transA = false;
transB = true;
//printf("4Calling blas\n");
//printf("rowsA=%d colsA=%d\nrowB=%d colB=%d\n",rowsI,rowsbftodetJ,rowsJ,colsJ);
callBlasMatxMat(CSFIbfJApqIJ, rowsI, rowsbftodetJ, orthoMatrixJ, rowsJ, colsJ, tmpCSFICSFJApqIJ, transA, transB);
// Transfer to actual buffer in Fortran order
for(int i = 0; i < rowsI; i++)

1
src/csf/conversion.irp.f
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@ -68,6 +68,7 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
salpha = (s + MS)/2
bfIcfg = max(1,nint((binom(s,salpha)-binom(s,salpha+1))))
else
salpha = (s + MS)/2
bfIcfg = max(1,nint((binom(s,salpha)-binom(s,salpha+1))))
endif

27
src/csf/sigma_vector.irp.f
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@ -23,7 +23,13 @@
integer MS, ialpha
MS = elec_alpha_num-elec_beta_num
NSOMOMax = min(elec_num, cfg_nsomo_max + 2)
NSOMOMin = max(0,cfg_nsomo_min-2)
print *,'cfg_nsomo_min=',cfg_nsomo_min
print *,'cfg_nsomo_max=',cfg_nsomo_max
if(AND(cfg_nsomo_min , 1) .eq. 0)then
NSOMOMin = max(0,cfg_nsomo_min-2)
else
NSOMOMin = max(1,cfg_nsomo_min-2)
endif
! Note that here we need NSOMOMax + 2 sizes
ialpha = (NSOMOMax + MS)/2
NCSFMax = max(1,nint((binom(NSOMOMax,ialpha)-binom(NSOMOMax,ialpha+1)))) ! TODO: NCSFs for MS=0 (CHECK)
@ -552,7 +558,7 @@ end subroutine get_phase_qp_to_cfg
rows = -1
cols = -1
integer*8 MS
MS = 0
MS = elec_alpha_num-elec_beta_num
real*8,dimension(:,:),allocatable :: meMatrix
integer maxdim
@ -931,7 +937,7 @@ subroutine calculate_preconditioner_cfg(diag_energies)
noccp = holetype(k)
! core-active
! core-virtual
do l = 1, n_core_orb
jj = list_core(l)
core_act_contrib += noccp * (2.d0 * mo_two_e_integrals_jj(jj,p) - mo_two_e_integrals_jj_exchange(jj,p))
@ -1387,6 +1393,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
allocate(diag_energies(n_CSF))
call calculate_preconditioner_cfg(diag_energies)
!print *," diag energy =",diag_energies(1)
MS = 0
norm_coef_cfg=0.d0
@ -1549,12 +1556,15 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
!meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)* h_core_ri(p,q)
core_act_contrib = 0.0d0
if(p.ne.q)then
do pp=1,n_core_orb
n=list_core(pp)
core_act_contrib += 2.d0 * get_two_e_integral(p,n,q,n,mo_integrals_map) - get_two_e_integral(p,n,n,q,mo_integrals_map)
end do
do pp=1,n_core_orb
n=list_core(pp)
core_act_contrib += 2.d0 * get_two_e_integral(p,n,q,n,mo_integrals_map) - get_two_e_integral(p,n,n,q,mo_integrals_map)
end do
endif
meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)* (h_act_ri(p,q) + core_act_contrib)
if(jj.eq.1.and.ii.eq.1)then
print *,"CC=",AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI), " p=",p," q=",q
endif
call omp_set_lock(lock(jj))
do kk = 1,n_st
psi_out(kk,jj) = psi_out(kk,jj) + meCC1 * psi_in(kk,ii)
@ -1578,7 +1588,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
deallocate(excitationIds_single)
deallocate(excitationTypes_single)
!print *," singles part psi(1,5)=",psi_out(1,5)
!print *," singles part psi(1,1)=",psi_out(1,1)
allocate(listconnectedJ(N_INT,2,max(sze,10000)))
allocate(alphas_Icfg(N_INT,2,max(sze,10000)))
@ -1751,6 +1761,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
deallocate(diagfactors)
!print *," psi(1,823)=",psi_out(1,823), " g(1 8, 3 15)=",mo_two_e_integral(1,8,3,15), " ncore=",n_core_orb
!print *," psi(1,1)=",psi_out(1,1)
! Add the diagonal contribution
!$OMP DO

4
src/csf/tree_utils.c
View File

@ -1,3 +1,4 @@
#include <assert.h>
#include "tree_utils.h"
void buildTree(Tree *bftree,
@ -52,6 +53,7 @@ void buildTreeDriver(Tree *bftree, int NSOMO, int MS, int *NBF){
int icpl = 0; // keep track of the ith ms (cannot be -ve)
int addr = 0; // Counts the total BF's
assert(bftree->rootNode->addr == 0);
buildTree(bftree, &(bftree->rootNode), isomo, izeros, icpl, NSOMO, MS);
*NBF = bftree->rootNode->addr;
@ -264,6 +266,8 @@ void genDetBasis(Tree *dettree, int Isomo, int MS, int *ndets){
int NSOMO=0;
getSetBits(Isomo, &NSOMO);
genDetsDriver(dettree, NSOMO, MS, ndets);
// Closed shell case
if(NSOMO==0) (*ndets) = 1;
}

8
src/davidson/diagonalization_hcfg.irp.f
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@ -329,10 +329,12 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
double precision :: ticks_0, ticks_1
integer*8 :: irp_imax
irp_imax = 1
ticks_0 = irp_rdtsc()
!ticks_0 = irp_rdtsc()
call calculate_sigma_vector_cfg_nst_naive_store(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1)
ticks_1 = irp_rdtsc()
print *,' ----Cycles:',(ticks_1-ticks_0)/dble(irp_imax)," ----"
!ticks_1 = irp_rdtsc()
!print *,' ----Cycles:',(ticks_1-ticks_0)/dble(irp_imax)," ----"
!print *,' tmpW(1,1)=',tmpW(1,1)
!stop
do kk=1,N_st_diag
do ii=1,sze_csf
W_csf(ii,shift+kk)=tmpW(kk,ii)

10
src/davidson/diagonalization_hs2_dressed.irp.f
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@ -360,10 +360,14 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
double precision :: ticks_0, ticks_1
integer*8 :: irp_imax
irp_imax = 1
ticks_0 = irp_rdtsc()
!ticks_0 = irp_rdtsc()
!U = 0d0
!U(1,1)=1.0d0
call H_S2_u_0_nstates_openmp(W(1,shift+1),S_d,U(1,shift+1),N_st_diag,sze)
ticks_1 = irp_rdtsc()
print *,' ----Cycles:',(ticks_1-ticks_0)/dble(irp_imax)," ----"
!ticks_1 = irp_rdtsc()
!print *,' ----Cycles:',(ticks_1-ticks_0)/dble(irp_imax)," ----"
!print *,W(1,1)
!stop
endif
S(1:sze,shift+1:shift+N_st_diag) = real(S_d(1:sze,1:N_st_diag))
! else